11136 lines
452 KiBLFS
Plaintext
11136 lines
452 KiBLFS
Plaintext
vasp.6.4.0 14Feb23 (build May 21 2023 20:53:40) complex
|
|
|
|
executed on LinuxIFC date 2024.12.04 21:27:10
|
|
running 24 mpi-ranks, on 1 nodes
|
|
distrk: each k-point on 24 cores, 1 groups
|
|
distr: one band on NCORE= 1 cores, 24 groups
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
INCAR:
|
|
LWAVE = F
|
|
LCHARG = F
|
|
LELF = F
|
|
LEPSILON = T
|
|
LCALCEPS = F
|
|
PREC = Accurate
|
|
EDIFF = 1E-9
|
|
ISIF = 3
|
|
IBRION = -1
|
|
ISMEAR = 0
|
|
VOSKOWN = 1
|
|
ISYM = 0
|
|
LREAL = F
|
|
|
|
POTCAR: PAW_PBE Si 05Jan2001
|
|
POTCAR: PAW_PBE C 08Apr2002
|
|
-----------------------------------------------------------------------------
|
|
| |
|
|
| W W AA RRRRR N N II N N GGGG !!! |
|
|
| W W A A R R NN N II NN N G G !!! |
|
|
| W W A A R R N N N II N N N G !!! |
|
|
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
|
|
| WW WW A A R R N NN II N NN G G |
|
|
| W W A A R R N N II N N GGGG !!! |
|
|
| |
|
|
| For optimal performance we recommend to set |
|
|
| NCORE = 2 up to number-of-cores-per-socket |
|
|
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
|
|
| This setting can greatly improve the performance of VASP for DFT. |
|
|
| The default, NCORE=1 might be grossly inefficient on modern |
|
|
| multi-core architectures or massively parallel machines. Do your |
|
|
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
|
|
| Unfortunately you need to use the default for GW and RPA |
|
|
| calculations (for HF NCORE is supported but not extensively tested |
|
|
| yet). |
|
|
| |
|
|
-----------------------------------------------------------------------------
|
|
|
|
POTCAR: PAW_PBE Si 05Jan2001
|
|
VRHFIN =Si: s2p2
|
|
LEXCH = PE
|
|
EATOM = 103.0669 eV, 7.5752 Ry
|
|
|
|
TITEL = PAW_PBE Si 05Jan2001
|
|
LULTRA = F use ultrasoft PP ?
|
|
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
|
|
RPACOR = 1.500 partial core radius
|
|
POMASS = 28.085; ZVAL = 4.000 mass and valenz
|
|
RCORE = 1.900 outmost cutoff radius
|
|
RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A)
|
|
ENMAX = 245.345; ENMIN = 184.009 eV
|
|
ICORE = 2 local potential
|
|
LCOR = T correct aug charges
|
|
LPAW = T paw PP
|
|
EAUG = 322.069
|
|
DEXC = 0.000
|
|
RMAX = 1.950 core radius for proj-oper
|
|
RAUG = 1.300 factor for augmentation sphere
|
|
RDEP = 1.993 radius for radial grids
|
|
RDEPT = 1.837 core radius for aug-charge
|
|
|
|
Atomic configuration
|
|
6 entries
|
|
n l j E occ.
|
|
1 0 0.50 -1785.8828 2.0000
|
|
2 0 0.50 -139.4969 2.0000
|
|
2 1 1.50 -95.5546 6.0000
|
|
3 0 0.50 -10.8127 2.0000
|
|
3 1 0.50 -4.0811 2.0000
|
|
3 2 1.50 -4.0817 0.0000
|
|
Description
|
|
l E TYP RCUT TYP RCUT
|
|
0 -10.8127223 23 1.900
|
|
0 -7.6451159 23 1.900
|
|
1 -4.0811372 23 1.900
|
|
1 2.4879257 23 1.900
|
|
2 -4.0817478 7 1.900
|
|
local pseudopotential read in
|
|
partial core-charges read in
|
|
partial kinetic energy density read in
|
|
atomic valenz-charges read in
|
|
non local Contribution for L= 0 read in
|
|
real space projection operators read in
|
|
non local Contribution for L= 0 read in
|
|
real space projection operators read in
|
|
non local Contribution for L= 1 read in
|
|
real space projection operators read in
|
|
non local Contribution for L= 1 read in
|
|
real space projection operators read in
|
|
PAW grid and wavefunctions read in
|
|
|
|
number of l-projection operators is LMAX = 4
|
|
number of lm-projection operators is LMMAX = 8
|
|
|
|
POTCAR: PAW_PBE C 08Apr2002
|
|
VRHFIN =C: s2p2
|
|
LEXCH = PE
|
|
EATOM = 147.1560 eV, 10.8157 Ry
|
|
|
|
TITEL = PAW_PBE C 08Apr2002
|
|
LULTRA = F use ultrasoft PP ?
|
|
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
|
|
RPACOR = 1.200 partial core radius
|
|
POMASS = 12.011; ZVAL = 4.000 mass and valenz
|
|
RCORE = 1.500 outmost cutoff radius
|
|
RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A)
|
|
ENMAX = 400.000; ENMIN = 300.000 eV
|
|
ICORE = 2 local potential
|
|
LCOR = T correct aug charges
|
|
LPAW = T paw PP
|
|
EAUG = 644.873
|
|
DEXC = 0.000
|
|
RMAX = 1.529 core radius for proj-oper
|
|
RAUG = 1.300 factor for augmentation sphere
|
|
RDEP = 1.501 radius for radial grids
|
|
RDEPT = 1.300 core radius for aug-charge
|
|
|
|
Atomic configuration
|
|
4 entries
|
|
n l j E occ.
|
|
1 0 0.50 -273.3789 2.0000
|
|
2 0 0.50 -13.7508 2.0000
|
|
2 1 0.50 -5.2854 2.0000
|
|
3 2 1.50 -5.4423 0.0000
|
|
Description
|
|
l E TYP RCUT TYP RCUT
|
|
0 -13.7508458 23 1.200
|
|
0 -8.2022199 23 1.200
|
|
1 -5.2854383 23 1.500
|
|
1 34.0145650 23 1.500
|
|
2 -5.4423304 7 1.500
|
|
local pseudopotential read in
|
|
partial core-charges read in
|
|
partial kinetic energy density read in
|
|
atomic valenz-charges read in
|
|
non local Contribution for L= 0 read in
|
|
real space projection operators read in
|
|
non local Contribution for L= 0 read in
|
|
real space projection operators read in
|
|
non local Contribution for L= 1 read in
|
|
real space projection operators read in
|
|
non local Contribution for L= 1 read in
|
|
real space projection operators read in
|
|
PAW grid and wavefunctions read in
|
|
|
|
number of l-projection operators is LMAX = 4
|
|
number of lm-projection operators is LMMAX = 8
|
|
|
|
-----------------------------------------------------------------------------
|
|
| |
|
|
| ----> ADVICE to this user running VASP <---- |
|
|
| |
|
|
| You have a (more or less) 'large supercell' and for larger cells it |
|
|
| might be more efficient to use real-space projection operators. |
|
|
| Therefore, try LREAL= Auto in the INCAR file. |
|
|
| Mind: For very accurate calculation, you might also keep the |
|
|
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
|
|
| |
|
|
-----------------------------------------------------------------------------
|
|
|
|
PAW_PBE Si 05Jan2001 :
|
|
energy of atom 1 EATOM= -103.0669
|
|
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
|
|
PAW_PBE C 08Apr2002 :
|
|
energy of atom 2 EATOM= -147.1560
|
|
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
|
|
|
|
|
|
POSCAR: some random comment to make VASP happy
|
|
positions in direct lattice
|
|
No initial velocities read in
|
|
exchange correlation table for LEXCH = 8
|
|
RHO(1)= 0.500 N(1) = 2000
|
|
RHO(2)= 100.500 N(2) = 4000
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
ion position nearest neighbor table
|
|
1 0.125 0.085 0.250- 71 1.89 67 1.89 83 1.89 65 1.90 8 3.07 7 3.07 5 3.09 21 3.09
|
|
13 3.09 29 3.09 17 3.09 49 3.09 20 3.10 4 3.10 3 3.11 19 3.11
|
|
2 0.125 0.419 0.750- 76 1.89 92 1.89 72 1.89 66 1.90 11 3.08 27 3.08 12 3.08 28 3.08
|
|
22 3.09 6 3.09 14 3.09 30 3.09 18 3.09 50 3.09 7 3.12 8 3.12
|
|
3 0.000 0.998 1.000- 74 1.89 122 1.89 70 1.89 67 1.90 13 3.07 10 3.08 58 3.08 15 3.09
|
|
63 3.09 7 3.09 55 3.09 51 3.09 19 3.09 1 3.11 49 3.11 6 3.12
|
|
4 0.000 0.998 0.500- 77 1.89 65 1.89 113 1.89 68 1.90 13 3.07 10 3.08 58 3.08 56 3.09
|
|
8 3.09 16 3.09 64 3.09 52 3.09 20 3.09 1 3.10 49 3.10 6 3.12
|
|
5 0.000 0.335 0.250- 75 1.89 71 1.89 119 1.89 69 1.90 12 3.07 11 3.07 1 3.09 49 3.09
|
|
9 3.09 57 3.09 53 3.09 21 3.09 56 3.10 8 3.10 7 3.11 55 3.11
|
|
6 0.000 0.169 0.750- 72 1.89 120 1.89 68 1.89 70 1.90 7 3.08 55 3.08 8 3.08 56 3.08
|
|
50 3.09 2 3.09 10 3.09 58 3.09 54 3.09 22 3.09 3 3.12 4 3.12
|
|
7 0.125 0.248 1.000- 70 1.89 86 1.89 66 1.89 71 1.90 1 3.07 6 3.08 22 3.08 11 3.09
|
|
27 3.09 3 3.09 19 3.09 23 3.09 55 3.09 5 3.11 21 3.11 2 3.12
|
|
8 0.125 0.248 0.500- 65 1.89 69 1.89 85 1.89 72 1.90 1 3.07 6 3.08 22 3.08 20 3.09
|
|
4 3.09 12 3.09 28 3.09 24 3.09 56 3.09 5 3.10 21 3.10 2 3.12
|
|
9 0.125 0.585 0.250- 79 1.89 75 1.89 91 1.89 73 1.90 16 3.07 15 3.07 5 3.09 13 3.09
|
|
21 3.09 29 3.09 25 3.09 57 3.09 12 3.10 28 3.10 27 3.11 11 3.11
|
|
10 0.125 0.919 0.750- 68 1.89 84 1.89 80 1.89 74 1.90 3 3.08 19 3.08 4 3.08 20 3.08
|
|
6 3.09 14 3.09 22 3.09 30 3.09 26 3.09 58 3.09 15 3.12 16 3.12
|
|
11 0.000 0.498 1.000- 66 1.89 114 1.89 78 1.89 75 1.90 5 3.07 2 3.08 50 3.08 15 3.09
|
|
7 3.09 55 3.09 63 3.09 59 3.09 27 3.09 9 3.11 57 3.11 14 3.12
|
|
12 0.000 0.498 0.500- 69 1.89 73 1.89 121 1.89 76 1.90 5 3.07 2 3.08 50 3.08 16 3.09
|
|
8 3.09 56 3.09 64 3.09 60 3.09 28 3.09 9 3.10 57 3.10 14 3.12
|
|
13 0.000 0.835 0.250- 67 1.89 79 1.89 127 1.89 77 1.90 4 3.07 3 3.07 9 3.09 57 3.09
|
|
49 3.09 1 3.09 29 3.09 61 3.09 16 3.10 64 3.10 63 3.11 15 3.11
|
|
14 0.000 0.669 0.750- 80 1.89 128 1.89 76 1.89 78 1.90 15 3.08 63 3.08 16 3.08 64 3.08
|
|
50 3.09 58 3.09 2 3.09 10 3.09 30 3.09 62 3.09 11 3.12 12 3.12
|
|
15 0.125 0.748 1.000- 78 1.89 94 1.89 74 1.89 79 1.90 9 3.07 14 3.08 30 3.08 19 3.09
|
|
3 3.09 27 3.09 11 3.09 31 3.09 63 3.09 29 3.11 13 3.11 10 3.12
|
|
16 0.125 0.748 0.500- 73 1.89 77 1.89 93 1.89 80 1.90 9 3.07 14 3.08 30 3.08 28 3.09
|
|
12 3.09 4 3.09 20 3.09 32 3.09 64 3.09 29 3.10 13 3.10 10 3.12
|
|
17 0.375 0.085 0.250- 87 1.89 83 1.89 99 1.89 81 1.90 24 3.07 23 3.07 21 3.09 37 3.09
|
|
29 3.09 45 3.09 1 3.09 33 3.09 20 3.10 36 3.10 35 3.11 19 3.11
|
|
18 0.375 0.419 0.750- 92 1.89 108 1.89 88 1.89 82 1.90 27 3.08 43 3.08 28 3.08 44 3.08
|
|
38 3.09 22 3.09 30 3.09 46 3.09 2 3.09 34 3.09 23 3.12 24 3.12
|
|
19 0.250 0.998 1.000- 74 1.89 90 1.89 86 1.89 83 1.90 29 3.07 26 3.08 10 3.08 15 3.09
|
|
31 3.09 23 3.09 7 3.09 3 3.09 35 3.09 17 3.11 1 3.11 22 3.12
|
|
20 0.250 0.998 0.500- 93 1.89 81 1.89 65 1.89 84 1.90 29 3.07 26 3.08 10 3.08 8 3.09
|
|
24 3.09 16 3.09 32 3.09 4 3.09 36 3.09 17 3.10 1 3.10 22 3.12
|
|
21 0.250 0.335 0.250- 91 1.89 87 1.89 71 1.89 85 1.90 28 3.07 27 3.07 1 3.09 17 3.09
|
|
9 3.09 25 3.09 5 3.09 37 3.09 8 3.10 24 3.10 23 3.11 7 3.11
|
|
22 0.250 0.169 0.750- 72 1.89 88 1.89 84 1.89 86 1.90 7 3.08 23 3.08 8 3.08 24 3.08
|
|
18 3.09 2 3.09 10 3.09 26 3.09 6 3.09 38 3.09 19 3.12 20 3.12
|
|
23 0.375 0.248 1.000- 86 1.89 102 1.89 82 1.89 87 1.90 17 3.07 22 3.08 38 3.08 27 3.09
|
|
43 3.09 19 3.09 35 3.09 39 3.09 7 3.09 37 3.11 21 3.11 18 3.12
|
|
24 0.375 0.248 0.500- 81 1.89 85 1.89 101 1.89 88 1.90 17 3.07 22 3.08 38 3.08 36 3.09
|
|
20 3.09 28 3.09 44 3.09 40 3.09 8 3.09 37 3.10 21 3.10 18 3.12
|
|
25 0.375 0.585 0.250- 95 1.89 91 1.89 107 1.89 89 1.90 32 3.07 31 3.07 21 3.09 29 3.09
|
|
37 3.09 45 3.09 41 3.09 9 3.09 44 3.10 28 3.10 27 3.11 43 3.11
|
|
26 0.375 0.919 0.750- 84 1.89 100 1.89 96 1.89 90 1.90 19 3.08 35 3.08 20 3.08 36 3.08
|
|
22 3.09 30 3.09 38 3.09 46 3.09 42 3.09 10 3.09 31 3.12 32 3.12
|
|
27 0.250 0.498 1.000- 66 1.89 82 1.89 94 1.89 91 1.90 21 3.07 18 3.08 2 3.08 7 3.09
|
|
15 3.09 23 3.09 31 3.09 11 3.09 43 3.09 9 3.11 25 3.11 30 3.12
|
|
28 0.250 0.498 0.500- 85 1.89 73 1.89 89 1.89 92 1.90 21 3.07 18 3.08 2 3.08 8 3.09
|
|
16 3.09 24 3.09 32 3.09 12 3.09 44 3.09 9 3.10 25 3.10 30 3.12
|
|
29 0.250 0.835 0.250- 83 1.89 79 1.89 95 1.89 93 1.90 20 3.07 19 3.07 9 3.09 25 3.09
|
|
17 3.09 1 3.09 13 3.09 45 3.09 32 3.10 16 3.10 15 3.11 31 3.11
|
|
30 0.250 0.669 0.750- 80 1.89 96 1.89 92 1.89 94 1.90 15 3.08 31 3.08 16 3.08 32 3.08
|
|
18 3.09 26 3.09 2 3.09 10 3.09 14 3.09 46 3.09 27 3.12 28 3.12
|
|
31 0.375 0.748 1.000- 94 1.89 110 1.89 90 1.89 95 1.90 25 3.07 30 3.08 46 3.08 35 3.09
|
|
19 3.09 43 3.09 27 3.09 15 3.09 47 3.09 29 3.11 45 3.11 26 3.12
|
|
32 0.375 0.748 0.500- 89 1.89 93 1.89 109 1.89 96 1.90 25 3.07 30 3.08 46 3.08 44 3.09
|
|
28 3.09 20 3.09 36 3.09 16 3.09 48 3.09 29 3.10 45 3.10 26 3.12
|
|
33 0.625 0.085 0.250- 103 1.89 99 1.89 115 1.89 97 1.90 40 3.07 39 3.07 37 3.09 53 3.09
|
|
45 3.09 61 3.09 17 3.09 49 3.09 36 3.10 52 3.10 51 3.11 35 3.11
|
|
34 0.625 0.419 0.750- 108 1.89 124 1.89 104 1.89 98 1.90 43 3.08 59 3.08 44 3.08 60 3.08
|
|
54 3.09 38 3.09 46 3.09 62 3.09 18 3.09 50 3.09 39 3.12 40 3.12
|
|
35 0.500 0.998 1.000- 90 1.89 106 1.89 102 1.89 99 1.90 45 3.07 42 3.08 26 3.08 31 3.09
|
|
47 3.09 39 3.09 23 3.09 19 3.09 51 3.09 33 3.11 17 3.11 38 3.12
|
|
36 0.500 0.998 0.500- 109 1.89 97 1.89 81 1.89 100 1.90 45 3.07 42 3.08 26 3.08 24 3.09
|
|
40 3.09 32 3.09 48 3.09 20 3.09 52 3.09 33 3.10 17 3.10 38 3.12
|
|
37 0.500 0.335 0.250- 107 1.89 103 1.89 87 1.89 101 1.90 44 3.07 43 3.07 17 3.09 33 3.09
|
|
25 3.09 41 3.09 21 3.09 53 3.09 24 3.10 40 3.10 39 3.11 23 3.11
|
|
38 0.500 0.169 0.750- 88 1.89 104 1.89 100 1.89 102 1.90 23 3.08 39 3.08 24 3.08 40 3.08
|
|
34 3.09 18 3.09 26 3.09 42 3.09 22 3.09 54 3.09 35 3.12 36 3.12
|
|
39 0.625 0.248 1.000- 102 1.89 118 1.89 98 1.89 103 1.90 33 3.07 38 3.08 54 3.08 43 3.09
|
|
59 3.09 35 3.09 51 3.09 55 3.09 23 3.09 53 3.11 37 3.11 34 3.12
|
|
40 0.625 0.248 0.500- 97 1.89 101 1.89 117 1.89 104 1.90 33 3.07 38 3.08 54 3.08 52 3.09
|
|
36 3.09 44 3.09 60 3.09 56 3.09 24 3.09 53 3.10 37 3.10 34 3.12
|
|
41 0.625 0.585 0.250- 111 1.89 107 1.89 123 1.89 105 1.90 48 3.07 47 3.07 37 3.09 45 3.09
|
|
53 3.09 61 3.09 57 3.09 25 3.09 60 3.10 44 3.10 43 3.11 59 3.11
|
|
42 0.625 0.919 0.750- 100 1.89 116 1.89 112 1.89 106 1.90 35 3.08 51 3.08 36 3.08 52 3.08
|
|
38 3.09 46 3.09 54 3.09 62 3.09 58 3.09 26 3.09 47 3.12 48 3.12
|
|
43 0.500 0.498 1.000- 82 1.89 98 1.89 110 1.89 107 1.90 37 3.07 34 3.08 18 3.08 23 3.09
|
|
31 3.09 39 3.09 47 3.09 27 3.09 59 3.09 25 3.11 41 3.11 46 3.12
|
|
44 0.500 0.498 0.500- 101 1.89 89 1.89 105 1.89 108 1.90 37 3.07 34 3.08 18 3.08 24 3.09
|
|
32 3.09 40 3.09 48 3.09 28 3.09 60 3.09 25 3.10 41 3.10 46 3.12
|
|
45 0.500 0.835 0.250- 99 1.89 95 1.89 111 1.89 109 1.90 36 3.07 35 3.07 25 3.09 41 3.09
|
|
33 3.09 17 3.09 29 3.09 61 3.09 48 3.10 32 3.10 31 3.11 47 3.11
|
|
46 0.500 0.669 0.750- 96 1.89 112 1.89 108 1.89 110 1.90 31 3.08 47 3.08 32 3.08 48 3.08
|
|
34 3.09 42 3.09 18 3.09 26 3.09 30 3.09 62 3.09 43 3.12 44 3.12
|
|
47 0.625 0.748 1.000- 110 1.89 126 1.89 106 1.89 111 1.90 41 3.07 46 3.08 62 3.08 51 3.09
|
|
35 3.09 59 3.09 43 3.09 31 3.09 63 3.09 45 3.11 61 3.11 42 3.12
|
|
48 0.625 0.748 0.500- 105 1.89 109 1.89 125 1.89 112 1.90 41 3.07 46 3.08 62 3.08 60 3.09
|
|
44 3.09 36 3.09 52 3.09 32 3.09 64 3.09 45 3.10 61 3.10 42 3.12
|
|
49 0.875 0.085 0.250- 119 1.89 115 1.89 67 1.89 113 1.90 56 3.07 55 3.07 5 3.09 53 3.09
|
|
13 3.09 61 3.09 1 3.09 33 3.09 4 3.10 52 3.10 51 3.11 3 3.11
|
|
50 0.875 0.419 0.750- 76 1.89 124 1.89 120 1.89 114 1.90 11 3.08 59 3.08 12 3.08 60 3.08
|
|
54 3.09 6 3.09 14 3.09 62 3.09 2 3.09 34 3.09 55 3.12 56 3.12
|
|
51 0.750 0.998 1.000- 106 1.89 122 1.89 118 1.89 115 1.90 61 3.07 58 3.08 42 3.08 47 3.09
|
|
63 3.09 55 3.09 39 3.09 35 3.09 3 3.09 33 3.11 49 3.11 54 3.12
|
|
52 0.750 0.998 0.500- 125 1.89 113 1.89 97 1.89 116 1.90 61 3.07 58 3.08 42 3.08 40 3.09
|
|
56 3.09 48 3.09 64 3.09 36 3.09 4 3.09 33 3.10 49 3.10 54 3.12
|
|
53 0.750 0.335 0.250- 123 1.89 119 1.89 103 1.89 117 1.90 60 3.07 59 3.07 33 3.09 49 3.09
|
|
41 3.09 57 3.09 37 3.09 5 3.09 56 3.10 40 3.10 39 3.11 55 3.11
|
|
54 0.750 0.169 0.750- 104 1.89 120 1.89 116 1.89 118 1.90 39 3.08 55 3.08 40 3.08 56 3.08
|
|
50 3.09 34 3.09 42 3.09 58 3.09 38 3.09 6 3.09 51 3.12 52 3.12
|
|
55 0.875 0.248 1.000- 70 1.89 118 1.89 114 1.89 119 1.90 49 3.07 6 3.08 54 3.08 11 3.09
|
|
59 3.09 3 3.09 51 3.09 7 3.09 39 3.09 5 3.11 53 3.11 50 3.12
|
|
56 0.875 0.248 0.500- 113 1.89 69 1.89 117 1.89 120 1.90 49 3.07 6 3.08 54 3.08 52 3.09
|
|
4 3.09 12 3.09 60 3.09 8 3.09 40 3.09 5 3.10 53 3.10 50 3.12
|
|
57 0.875 0.585 0.250- 127 1.89 123 1.89 75 1.89 121 1.90 64 3.07 63 3.07 53 3.09 61 3.09
|
|
5 3.09 13 3.09 9 3.09 41 3.09 60 3.10 12 3.10 11 3.11 59 3.11
|
|
58 0.875 0.919 0.750- 68 1.89 116 1.89 128 1.89 122 1.90 3 3.08 51 3.08 4 3.08 52 3.08
|
|
6 3.09 14 3.09 54 3.09 62 3.09 10 3.09 42 3.09 63 3.12 64 3.12
|
|
59 0.750 0.498 1.000- 98 1.89 114 1.89 126 1.89 123 1.90 53 3.07 50 3.08 34 3.08 39 3.09
|
|
47 3.09 55 3.09 63 3.09 43 3.09 11 3.09 57 3.11 41 3.11 62 3.12
|
|
60 0.750 0.498 0.500- 117 1.89 105 1.89 121 1.89 124 1.90 53 3.07 50 3.08 34 3.08 40 3.09
|
|
48 3.09 56 3.09 64 3.09 44 3.09 12 3.09 57 3.10 41 3.10 62 3.12
|
|
61 0.750 0.835 0.250- 115 1.89 111 1.89 127 1.89 125 1.90 52 3.07 51 3.07 41 3.09 57 3.09
|
|
49 3.09 33 3.09 13 3.09 45 3.09 48 3.10 64 3.10 63 3.11 47 3.11
|
|
62 0.750 0.669 0.750- 112 1.89 128 1.89 124 1.89 126 1.90 47 3.08 63 3.08 48 3.08 64 3.08
|
|
50 3.09 58 3.09 34 3.09 42 3.09 14 3.09 46 3.09 59 3.12 60 3.12
|
|
63 0.875 0.748 1.000- 78 1.89 126 1.89 122 1.89 127 1.90 57 3.07 14 3.08 62 3.08 3 3.09
|
|
51 3.09 59 3.09 11 3.09 15 3.09 47 3.09 61 3.11 13 3.11 58 3.12
|
|
64 0.875 0.748 0.500- 121 1.89 77 1.89 125 1.89 128 1.90 57 3.07 14 3.08 62 3.08 60 3.09
|
|
12 3.09 52 3.09 4 3.09 16 3.09 48 3.09 61 3.10 13 3.10 58 3.12
|
|
65 0.125 0.082 0.438- 8 1.89 4 1.89 20 1.89 1 1.90
|
|
66 0.125 0.415 0.938- 11 1.89 27 1.89 7 1.89 2 1.90
|
|
67 0.000 0.002 0.187- 13 1.89 1 1.89 49 1.89 3 1.90
|
|
68 0.000 0.002 0.687- 10 1.89 58 1.89 6 1.89 4 1.90
|
|
69 0.000 0.332 0.438- 12 1.89 8 1.89 56 1.89 5 1.90
|
|
70 0.000 0.165 0.938- 7 1.89 55 1.89 3 1.89 6 1.90
|
|
71 0.125 0.252 0.187- 1 1.89 5 1.89 21 1.89 7 1.90
|
|
72 0.125 0.252 0.687- 6 1.89 22 1.89 2 1.89 8 1.90
|
|
73 0.125 0.582 0.438- 16 1.89 12 1.89 28 1.89 9 1.90
|
|
74 0.125 0.915 0.938- 3 1.89 19 1.89 15 1.89 10 1.90
|
|
75 0.000 0.502 0.187- 5 1.89 9 1.89 57 1.89 11 1.90
|
|
76 0.000 0.502 0.687- 2 1.89 50 1.89 14 1.89 12 1.90
|
|
77 0.000 0.832 0.438- 4 1.89 16 1.89 64 1.89 13 1.90
|
|
78 0.000 0.665 0.938- 15 1.89 63 1.89 11 1.89 14 1.90
|
|
79 0.125 0.752 0.187- 9 1.89 13 1.89 29 1.89 15 1.90
|
|
80 0.125 0.752 0.687- 14 1.89 30 1.89 10 1.89 16 1.90
|
|
81 0.375 0.082 0.438- 24 1.89 20 1.89 36 1.89 17 1.90
|
|
82 0.375 0.415 0.938- 27 1.89 43 1.89 23 1.89 18 1.90
|
|
83 0.250 0.002 0.187- 29 1.89 17 1.89 1 1.89 19 1.90
|
|
84 0.250 0.002 0.687- 10 1.89 26 1.89 22 1.89 20 1.90
|
|
85 0.250 0.332 0.438- 28 1.89 24 1.89 8 1.89 21 1.90
|
|
86 0.250 0.165 0.938- 7 1.89 23 1.89 19 1.89 22 1.90
|
|
87 0.375 0.252 0.187- 17 1.89 21 1.89 37 1.89 23 1.90
|
|
88 0.375 0.252 0.687- 22 1.89 38 1.89 18 1.89 24 1.90
|
|
89 0.375 0.582 0.438- 32 1.89 28 1.89 44 1.89 25 1.90
|
|
90 0.375 0.915 0.938- 19 1.89 35 1.89 31 1.89 26 1.90
|
|
91 0.250 0.502 0.187- 21 1.89 9 1.89 25 1.89 27 1.90
|
|
92 0.250 0.502 0.687- 2 1.89 18 1.89 30 1.89 28 1.90
|
|
93 0.250 0.832 0.438- 20 1.89 16 1.89 32 1.89 29 1.90
|
|
94 0.250 0.665 0.938- 15 1.89 31 1.89 27 1.89 30 1.90
|
|
95 0.375 0.752 0.187- 25 1.89 29 1.89 45 1.89 31 1.90
|
|
96 0.375 0.752 0.687- 30 1.89 46 1.89 26 1.89 32 1.90
|
|
97 0.625 0.082 0.438- 40 1.89 36 1.89 52 1.89 33 1.90
|
|
98 0.625 0.415 0.938- 43 1.89 59 1.89 39 1.89 34 1.90
|
|
99 0.500 0.002 0.187- 45 1.89 33 1.89 17 1.89 35 1.90
|
|
100 0.500 0.002 0.687- 26 1.89 42 1.89 38 1.89 36 1.90
|
|
101 0.500 0.332 0.438- 44 1.89 40 1.89 24 1.89 37 1.90
|
|
102 0.500 0.165 0.938- 23 1.89 39 1.89 35 1.89 38 1.90
|
|
103 0.625 0.252 0.187- 33 1.89 37 1.89 53 1.89 39 1.90
|
|
104 0.625 0.252 0.687- 38 1.89 54 1.89 34 1.89 40 1.90
|
|
105 0.625 0.582 0.438- 48 1.89 44 1.89 60 1.89 41 1.90
|
|
106 0.625 0.915 0.938- 35 1.89 51 1.89 47 1.89 42 1.90
|
|
107 0.500 0.502 0.187- 37 1.89 25 1.89 41 1.89 43 1.90
|
|
108 0.500 0.502 0.687- 18 1.89 34 1.89 46 1.89 44 1.90
|
|
109 0.500 0.832 0.438- 36 1.89 32 1.89 48 1.89 45 1.90
|
|
110 0.500 0.665 0.938- 31 1.89 47 1.89 43 1.89 46 1.90
|
|
111 0.625 0.752 0.187- 41 1.89 45 1.89 61 1.89 47 1.90
|
|
112 0.625 0.752 0.687- 46 1.89 62 1.89 42 1.89 48 1.90
|
|
113 0.875 0.082 0.438- 56 1.89 52 1.89 4 1.89 49 1.90
|
|
114 0.875 0.415 0.938- 11 1.89 59 1.89 55 1.89 50 1.90
|
|
115 0.750 0.002 0.187- 61 1.89 49 1.89 33 1.89 51 1.90
|
|
116 0.750 0.002 0.687- 42 1.89 58 1.89 54 1.89 52 1.90
|
|
117 0.750 0.332 0.438- 60 1.89 56 1.89 40 1.89 53 1.90
|
|
118 0.750 0.165 0.938- 39 1.89 55 1.89 51 1.89 54 1.90
|
|
119 0.875 0.252 0.187- 49 1.89 5 1.89 53 1.89 55 1.90
|
|
120 0.875 0.252 0.687- 6 1.89 54 1.89 50 1.89 56 1.90
|
|
121 0.875 0.582 0.438- 64 1.89 60 1.89 12 1.89 57 1.90
|
|
122 0.875 0.915 0.938- 3 1.89 51 1.89 63 1.89 58 1.90
|
|
123 0.750 0.502 0.187- 53 1.89 41 1.89 57 1.89 59 1.90
|
|
124 0.750 0.502 0.687- 34 1.89 50 1.89 62 1.89 60 1.90
|
|
125 0.750 0.832 0.438- 52 1.89 48 1.89 64 1.89 61 1.90
|
|
126 0.750 0.665 0.938- 47 1.89 63 1.89 59 1.89 62 1.90
|
|
127 0.875 0.752 0.187- 57 1.89 13 1.89 61 1.89 63 1.90
|
|
128 0.875 0.752 0.687- 14 1.89 62 1.89 58 1.89 64 1.90
|
|
|
|
|
|
IMPORTANT INFORMATION: All symmetrisations will be switched off!
|
|
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
|
|
|
|
|
|
----------------------------------------------------------------------------------------
|
|
|
|
Primitive cell
|
|
|
|
volume of cell : 1335.8603
|
|
|
|
direct lattice vectors reciprocal lattice vectors
|
|
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
|
|
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
|
|
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
|
|
|
|
length of vectors
|
|
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
|
|
|
|
position of ions in fractional coordinates (direct lattice)
|
|
0.125000000 0.085203100 0.249906000
|
|
0.125000000 0.418536000 0.749905000
|
|
0.000000000 0.998134880 0.999847487
|
|
0.000000000 0.998135140 0.499848000
|
|
0.000000000 0.335203000 0.249906000
|
|
0.000000000 0.168536000 0.749905000
|
|
0.125000000 0.248135000 0.999847487
|
|
0.125000000 0.248135000 0.499848000
|
|
0.125000000 0.585203000 0.249906000
|
|
0.125000000 0.918536000 0.749905000
|
|
0.000000000 0.498135000 0.999847487
|
|
0.000000000 0.498135000 0.499848000
|
|
0.000000000 0.835203000 0.249906000
|
|
0.000000000 0.668536000 0.749905000
|
|
0.125000000 0.748135000 0.999847487
|
|
0.125000000 0.748135000 0.499848000
|
|
0.375000000 0.085203100 0.249906000
|
|
0.375000000 0.418536000 0.749905000
|
|
0.250000000 0.998134880 0.999847487
|
|
0.250000000 0.998135140 0.499848000
|
|
0.250000000 0.335203000 0.249906000
|
|
0.250000000 0.168536000 0.749905000
|
|
0.375000000 0.248135000 0.999847487
|
|
0.375000000 0.248135000 0.499848000
|
|
0.375000000 0.585203000 0.249906000
|
|
0.375000000 0.918536000 0.749905000
|
|
0.250000000 0.498135000 0.999847487
|
|
0.250000000 0.498135000 0.499848000
|
|
0.250000000 0.835203000 0.249906000
|
|
0.250000000 0.668536000 0.749905000
|
|
0.375000000 0.748135000 0.999847487
|
|
0.375000000 0.748135000 0.499848000
|
|
0.625000000 0.085203100 0.249906000
|
|
0.625000000 0.418536000 0.749905000
|
|
0.500000000 0.998134880 0.999847487
|
|
0.500000000 0.998135140 0.499848000
|
|
0.500000000 0.335203000 0.249906000
|
|
0.500000000 0.168536000 0.749905000
|
|
0.625000000 0.248135000 0.999847487
|
|
0.625000000 0.248135000 0.499848000
|
|
0.625000000 0.585203000 0.249906000
|
|
0.625000000 0.918536000 0.749905000
|
|
0.500000000 0.498135000 0.999847487
|
|
0.500000000 0.498135000 0.499848000
|
|
0.500000000 0.835203000 0.249906000
|
|
0.500000000 0.668536000 0.749905000
|
|
0.625000000 0.748135000 0.999847487
|
|
0.625000000 0.748135000 0.499848000
|
|
0.875000000 0.085203100 0.249906000
|
|
0.875000000 0.418536000 0.749905000
|
|
0.750000000 0.998134880 0.999847487
|
|
0.750000000 0.998135140 0.499848000
|
|
0.750000000 0.335203000 0.249906000
|
|
0.750000000 0.168536000 0.749905000
|
|
0.875000000 0.248135000 0.999847487
|
|
0.875000000 0.248135000 0.499848000
|
|
0.875000000 0.585203000 0.249906000
|
|
0.875000000 0.918536000 0.749905000
|
|
0.750000000 0.498135000 0.999847487
|
|
0.750000000 0.498135000 0.499848000
|
|
0.750000000 0.835203000 0.249906000
|
|
0.750000000 0.668536000 0.749905000
|
|
0.875000000 0.748135000 0.999847487
|
|
0.875000000 0.748135000 0.499848000
|
|
0.125000000 0.081644500 0.437942000
|
|
0.125000000 0.414978000 0.937940000
|
|
0.000000000 0.001681180 0.187296000
|
|
0.000000000 0.001681190 0.687296000
|
|
0.000000000 0.331644000 0.437942000
|
|
0.000000000 0.164978000 0.937940000
|
|
0.125000000 0.251681000 0.187296000
|
|
0.125000000 0.251681000 0.687296000
|
|
0.125000000 0.581645000 0.437942000
|
|
0.125000000 0.914978000 0.937940000
|
|
0.000000000 0.501681000 0.187296000
|
|
0.000000000 0.501681000 0.687296000
|
|
0.000000000 0.831644000 0.437942000
|
|
0.000000000 0.664978000 0.937940000
|
|
0.125000000 0.751681000 0.187296000
|
|
0.125000000 0.751681000 0.687296000
|
|
0.375000000 0.081644500 0.437942000
|
|
0.375000000 0.414978000 0.937940000
|
|
0.250000000 0.001681180 0.187296000
|
|
0.250000000 0.001681190 0.687296000
|
|
0.250000000 0.331644000 0.437942000
|
|
0.250000000 0.164978000 0.937940000
|
|
0.375000000 0.251681000 0.187296000
|
|
0.375000000 0.251681000 0.687296000
|
|
0.375000000 0.581645000 0.437942000
|
|
0.375000000 0.914978000 0.937940000
|
|
0.250000000 0.501681000 0.187296000
|
|
0.250000000 0.501681000 0.687296000
|
|
0.250000000 0.831644000 0.437942000
|
|
0.250000000 0.664978000 0.937940000
|
|
0.375000000 0.751681000 0.187296000
|
|
0.375000000 0.751681000 0.687296000
|
|
0.625000000 0.081644500 0.437942000
|
|
0.625000000 0.414978000 0.937940000
|
|
0.500000000 0.001681180 0.187296000
|
|
0.500000000 0.001681190 0.687296000
|
|
0.500000000 0.331644000 0.437942000
|
|
0.500000000 0.164978000 0.937940000
|
|
0.625000000 0.251681000 0.187296000
|
|
0.625000000 0.251681000 0.687296000
|
|
0.625000000 0.581645000 0.437942000
|
|
0.625000000 0.914978000 0.937940000
|
|
0.500000000 0.501681000 0.187296000
|
|
0.500000000 0.501681000 0.687296000
|
|
0.500000000 0.831644000 0.437942000
|
|
0.500000000 0.664978000 0.937940000
|
|
0.625000000 0.751681000 0.187296000
|
|
0.625000000 0.751681000 0.687296000
|
|
0.875000000 0.081644500 0.437942000
|
|
0.875000000 0.414978000 0.937940000
|
|
0.750000000 0.001681180 0.187296000
|
|
0.750000000 0.001681190 0.687296000
|
|
0.750000000 0.331644000 0.437942000
|
|
0.750000000 0.164978000 0.937940000
|
|
0.875000000 0.251681000 0.187296000
|
|
0.875000000 0.251681000 0.687296000
|
|
0.875000000 0.581645000 0.437942000
|
|
0.875000000 0.914978000 0.937940000
|
|
0.750000000 0.501681000 0.187296000
|
|
0.750000000 0.501681000 0.687296000
|
|
0.750000000 0.831644000 0.437942000
|
|
0.750000000 0.664978000 0.937940000
|
|
0.875000000 0.751681000 0.187296000
|
|
0.875000000 0.751681000 0.687296000
|
|
|
|
ion indices of the primitive-cell ions
|
|
primitive index ion index
|
|
1 1
|
|
2 2
|
|
3 3
|
|
4 4
|
|
5 5
|
|
6 6
|
|
7 7
|
|
8 8
|
|
9 9
|
|
10 10
|
|
11 11
|
|
12 12
|
|
13 13
|
|
14 14
|
|
15 15
|
|
16 16
|
|
17 17
|
|
18 18
|
|
19 19
|
|
20 20
|
|
21 21
|
|
22 22
|
|
23 23
|
|
24 24
|
|
25 25
|
|
26 26
|
|
27 27
|
|
28 28
|
|
29 29
|
|
30 30
|
|
31 31
|
|
32 32
|
|
33 33
|
|
34 34
|
|
35 35
|
|
36 36
|
|
37 37
|
|
38 38
|
|
39 39
|
|
40 40
|
|
41 41
|
|
42 42
|
|
43 43
|
|
44 44
|
|
45 45
|
|
46 46
|
|
47 47
|
|
48 48
|
|
49 49
|
|
50 50
|
|
51 51
|
|
52 52
|
|
53 53
|
|
54 54
|
|
55 55
|
|
56 56
|
|
57 57
|
|
58 58
|
|
59 59
|
|
60 60
|
|
61 61
|
|
62 62
|
|
63 63
|
|
64 64
|
|
65 65
|
|
66 66
|
|
67 67
|
|
68 68
|
|
69 69
|
|
70 70
|
|
71 71
|
|
72 72
|
|
73 73
|
|
74 74
|
|
75 75
|
|
76 76
|
|
77 77
|
|
78 78
|
|
79 79
|
|
80 80
|
|
81 81
|
|
82 82
|
|
83 83
|
|
84 84
|
|
85 85
|
|
86 86
|
|
87 87
|
|
88 88
|
|
89 89
|
|
90 90
|
|
91 91
|
|
92 92
|
|
93 93
|
|
94 94
|
|
95 95
|
|
96 96
|
|
97 97
|
|
98 98
|
|
99 99
|
|
100 100
|
|
101 101
|
|
102 102
|
|
103 103
|
|
104 104
|
|
105 105
|
|
106 106
|
|
107 107
|
|
108 108
|
|
109 109
|
|
110 110
|
|
111 111
|
|
112 112
|
|
113 113
|
|
114 114
|
|
115 115
|
|
116 116
|
|
117 117
|
|
118 118
|
|
119 119
|
|
120 120
|
|
121 121
|
|
122 122
|
|
123 123
|
|
124 124
|
|
125 125
|
|
126 126
|
|
127 127
|
|
128 128
|
|
|
|
----------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
KPOINTS: some comment make VASP happy
|
|
|
|
Automatic generation of k-mesh.
|
|
Grid dimensions read from file:
|
|
generate k-points for: 3 3 3
|
|
|
|
Generating k-lattice:
|
|
|
|
Cartesian coordinates Fractional coordinates (reciprocal lattice)
|
|
0.026985746 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
|
|
0.000000000 0.031160511 0.000000000 0.000000000 0.333333333 0.000000000
|
|
0.000000000 0.000000000 0.032971308 0.000000000 0.000000000 0.333333333
|
|
|
|
Length of vectors
|
|
0.026985746 0.031160511 0.032971308
|
|
|
|
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
|
|
0.000000000 0.000000000 0.000000000
|
|
|
|
|
|
Subroutine IBZKPT returns following result:
|
|
===========================================
|
|
|
|
Found 14 irreducible k-points:
|
|
|
|
Following reciprocal coordinates:
|
|
Coordinates Weight
|
|
0.000000 0.000000 0.000000 1.000000
|
|
0.333333 0.000000 0.000000 2.000000
|
|
0.000000 0.333333 0.000000 2.000000
|
|
0.333333 0.333333 0.000000 2.000000
|
|
-0.333333 0.333333 0.000000 2.000000
|
|
0.000000 0.000000 0.333333 2.000000
|
|
0.333333 0.000000 0.333333 2.000000
|
|
-0.333333 0.000000 0.333333 2.000000
|
|
0.000000 0.333333 0.333333 2.000000
|
|
0.000000 -0.333333 0.333333 2.000000
|
|
0.333333 0.333333 0.333333 2.000000
|
|
-0.333333 -0.333333 0.333333 2.000000
|
|
-0.333333 0.333333 -0.333333 2.000000
|
|
0.333333 -0.333333 -0.333333 2.000000
|
|
|
|
Following cartesian coordinates:
|
|
Coordinates Weight
|
|
0.000000 0.000000 0.000000 1.000000
|
|
0.026986 0.000000 0.000000 2.000000
|
|
0.000000 0.031161 0.000000 2.000000
|
|
0.026986 0.031161 0.000000 2.000000
|
|
-0.026986 0.031161 0.000000 2.000000
|
|
0.000000 0.000000 0.032971 2.000000
|
|
0.026986 0.000000 0.032971 2.000000
|
|
-0.026986 0.000000 0.032971 2.000000
|
|
0.000000 0.031161 0.032971 2.000000
|
|
0.000000 -0.031161 0.032971 2.000000
|
|
0.026986 0.031161 0.032971 2.000000
|
|
-0.026986 -0.031161 0.032971 2.000000
|
|
-0.026986 0.031161 -0.032971 2.000000
|
|
0.026986 -0.031161 -0.032971 2.000000
|
|
|
|
|
|
Subroutine IBZKPT_HF returns following result:
|
|
==============================================
|
|
|
|
Found 27 k-points in 1st BZ
|
|
the following 27 k-points will be used (e.g. in the exchange kernel)
|
|
Following reciprocal coordinates: # in IRBZ
|
|
0.000000 0.000000 0.000000 0.03703704 1 t-inv F
|
|
0.333333 0.000000 0.000000 0.03703704 2 t-inv F
|
|
0.000000 0.333333 0.000000 0.03703704 3 t-inv F
|
|
0.333333 0.333333 0.000000 0.03703704 4 t-inv F
|
|
-0.333333 0.333333 0.000000 0.03703704 5 t-inv F
|
|
0.000000 0.000000 0.333333 0.03703704 6 t-inv F
|
|
0.333333 0.000000 0.333333 0.03703704 7 t-inv F
|
|
-0.333333 0.000000 0.333333 0.03703704 8 t-inv F
|
|
0.000000 0.333333 0.333333 0.03703704 9 t-inv F
|
|
0.000000 -0.333333 0.333333 0.03703704 10 t-inv F
|
|
0.333333 0.333333 0.333333 0.03703704 11 t-inv F
|
|
-0.333333 -0.333333 0.333333 0.03703704 12 t-inv F
|
|
-0.333333 0.333333 -0.333333 0.03703704 13 t-inv F
|
|
0.333333 -0.333333 -0.333333 0.03703704 14 t-inv F
|
|
-0.333333 0.000000 0.000000 0.03703704 2 t-inv T
|
|
0.000000 -0.333333 0.000000 0.03703704 3 t-inv T
|
|
-0.333333 -0.333333 0.000000 0.03703704 4 t-inv T
|
|
0.333333 -0.333333 0.000000 0.03703704 5 t-inv T
|
|
0.000000 0.000000 -0.333333 0.03703704 6 t-inv T
|
|
-0.333333 0.000000 -0.333333 0.03703704 7 t-inv T
|
|
0.333333 0.000000 -0.333333 0.03703704 8 t-inv T
|
|
0.000000 -0.333333 -0.333333 0.03703704 9 t-inv T
|
|
0.000000 0.333333 -0.333333 0.03703704 10 t-inv T
|
|
-0.333333 -0.333333 -0.333333 0.03703704 11 t-inv T
|
|
0.333333 0.333333 -0.333333 0.03703704 12 t-inv T
|
|
0.333333 -0.333333 0.333333 0.03703704 13 t-inv T
|
|
-0.333333 0.333333 0.333333 0.03703704 14 t-inv T
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
Dimension of arrays:
|
|
k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 336
|
|
number of dos NEDOS = 301 number of ions NIONS = 128
|
|
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
|
|
total plane-waves NPLWV = 411600
|
|
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 10500
|
|
dimension x,y,z NGX = 84 NGY = 70 NGZ = 70
|
|
dimension x,y,z NGXF= 168 NGYF= 140 NGZF= 140
|
|
support grid NGXF= 168 NGYF= 140 NGZF= 140
|
|
ions per type = 64 64
|
|
NGX,Y,Z is equivalent to a cutoff of 11.31, 10.88, 11.51 a.u.
|
|
NGXF,Y,Z is equivalent to a cutoff of 22.61, 21.76, 23.02 a.u.
|
|
|
|
SYSTEM = unknown system
|
|
POSCAR = some random comment to make VASP happy
|
|
|
|
Startparameter for this run:
|
|
NWRITE = 2 write-flag & timer
|
|
PREC = accura normal or accurate (medium, high low for compatibility)
|
|
ISTART = 1 job : 0-new 1-cont 2-samecut
|
|
ICHARG = 0 charge: 1-file 2-atom 10-const
|
|
ISPIN = 1 spin polarized calculation?
|
|
LNONCOLLINEAR = F non collinear calculations
|
|
LSORBIT = F spin-orbit coupling
|
|
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
|
|
LASPH = F aspherical Exc in radial PAW
|
|
Electronic Relaxation 1
|
|
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 20.14 17.44 16.49*2*pi/ulx,y,z
|
|
ENINI = 400.0 initial cutoff
|
|
ENAUG = 644.9 eV augmentation charge cutoff
|
|
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
|
|
EDIFF = 0.1E-08 stopping-criterion for ELM
|
|
LREAL = F real-space projection
|
|
NLSPLINE = F spline interpolate recip. space projectors
|
|
LCOMPAT= F compatible to vasp.4.4
|
|
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
|
|
LMAXPAW = -100 max onsite density
|
|
LMAXMIX = 2 max onsite mixed and CHGCAR
|
|
VOSKOWN= 1 Vosko Wilk Nusair interpolation
|
|
ROPT = 0.00000 0.00000
|
|
Ionic relaxation
|
|
EDIFFG = 0.1E-07 stopping-criterion for IOM
|
|
NSW = 0 number of steps for IOM
|
|
NBLOCK = 1; KBLOCK = 1 inner block; outer block
|
|
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
|
|
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
|
|
ISIF = 3 stress and relaxation
|
|
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
|
|
ISYM = 0 0-nonsym 1-usesym 2-fastsym
|
|
LCORR = T Harris-Foulkes like correction to forces
|
|
|
|
POTIM = 0.5000 time-step for ionic-motion
|
|
TEIN = 0.0 initial temperature
|
|
TEBEG = 0.0; TEEND = 0.0 temperature during run
|
|
SMASS = -3.00 Nose mass-parameter (am)
|
|
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.349E-26a.u.
|
|
SCALEE = 1.0000 scale energy and forces
|
|
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
|
|
PSTRESS= 0.0 pullay stress
|
|
|
|
Mass of Ions in am
|
|
POMASS = 28.09 12.01
|
|
Ionic Valenz
|
|
ZVAL = 4.00 4.00
|
|
Atomic Wigner-Seitz radii
|
|
RWIGS = -1.00 -1.00
|
|
virtual crystal weights
|
|
VCA = 1.00 1.00
|
|
NELECT = 512.0000 total number of electrons
|
|
NUPDOWN= -1.0000 fix difference up-down
|
|
|
|
DOS related values:
|
|
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
|
|
EFERMI = 0.00; METHOD = LEGACY
|
|
ISMEAR = 0; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
|
|
|
|
Electronic relaxation 2 (details)
|
|
IALGO = 38 algorithm
|
|
LDIAG = T sub-space diagonalisation (order eigenvalues)
|
|
LSUBROT= F optimize rotation matrix (better conditioning)
|
|
TURBO = 0 0=normal 1=particle mesh
|
|
IRESTART = 0 0=no restart 2=restart with 2 vectors
|
|
NREBOOT = 0 no. of reboots
|
|
NMIN = 0 reboot dimension
|
|
EREF = 0.00 reference energy to select bands
|
|
IMIX = 4 mixing-type and parameters
|
|
AMIX = 0.40; BMIX = 1.00
|
|
AMIX_MAG = 1.60; BMIX_MAG = 1.00
|
|
AMIN = 0.10
|
|
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
|
|
|
|
Intra band minimization:
|
|
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
|
|
EBREAK = 0.74E-12 absolut break condition
|
|
DEPER = 0.30 relativ break condition
|
|
|
|
TIME = 0.40 timestep for ELM
|
|
|
|
volume/ion in A,a.u. = 10.44 70.43
|
|
Fermi-wavevector in a.u.,A,eV,Ry = 1.189171 2.247208 19.240389 1.414129
|
|
Thomas-Fermi vector in A = 2.325285
|
|
|
|
Write flags
|
|
LWAVE = F write WAVECAR
|
|
LDOWNSAMPLE = F k-point downsampling of WAVECAR
|
|
LCHARG = F write CHGCAR
|
|
LVTOT = F write LOCPOT, total local potential
|
|
LVHAR = F write LOCPOT, Hartree potential only
|
|
LELF = F write electronic localiz. function (ELF)
|
|
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
|
|
|
|
|
|
Dipole corrections
|
|
LMONO = F monopole corrections only (constant potential shift)
|
|
LDIPOL = F correct potential (dipole corrections)
|
|
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
|
|
EPSILON= 1.0000000 bulk dielectric constant
|
|
|
|
Exchange correlation treatment:
|
|
GGA = -- GGA type
|
|
LEXCH = 8 internal setting for exchange type
|
|
LIBXC = F Libxc
|
|
VOSKOWN = 1 Vosko Wilk Nusair interpolation
|
|
LHFCALC = F Hartree Fock is set to
|
|
LHFONE = F Hartree Fock one center treatment
|
|
AEXX = 0.0000 exact exchange contribution
|
|
|
|
Linear response parameters
|
|
LEPSILON= T determine dielectric tensor
|
|
LRPA = F only Hartree local field effects (RPA)
|
|
LNABLA = F use nabla operator in PAW spheres
|
|
LVEL = F velocity operator in full k-point grid
|
|
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
|
|
OMEGAMAX= -1.0 maximum frequency
|
|
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
|
|
RTIME = -0.100 relaxation time in fs
|
|
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
|
|
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
|
|
|
|
Optional k-point grid parameters
|
|
LKPOINTS_OPT = F use optional k-point grid
|
|
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
|
|
|
|
Orbital magnetization related:
|
|
ORBITALMAG= F switch on orbital magnetization
|
|
LCHIMAG = F perturbation theory with respect to B field
|
|
DQ = 0.001000 dq finite difference perturbation B field
|
|
LLRAUG = F two centre corrections for induced B field
|
|
LBONE = F B-component reconstruction in AE one-centre
|
|
LVGVCALC = T calculate vGv susceptibility
|
|
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
|
|
|
|
Random number generation:
|
|
RANDOM_GENERATOR = DEFAULT
|
|
PCG_SEED = not used
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Static calculation
|
|
charge density and potential will be updated during run
|
|
non-spin polarized calculation
|
|
Variant of blocked Davidson
|
|
Davidson routine will perform the subspace rotation
|
|
perform sub-space diagonalisation
|
|
after iterative eigenvector-optimisation
|
|
modified Broyden-mixing scheme, WC = 100.0
|
|
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
|
|
Hartree-type preconditioning will be used
|
|
using additional bands 80
|
|
reciprocal scheme for non local part
|
|
use partial core corrections
|
|
calculate Harris-corrections to forces
|
|
(improved forces if not selfconsistent)
|
|
use gradient corrections
|
|
use of overlap-Matrix (Vanderbilt PP)
|
|
Gauss-broadening in eV SIGMA = 0.20
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
energy-cutoff : 400.00
|
|
volume of cell : 1335.86
|
|
direct lattice vectors reciprocal lattice vectors
|
|
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
|
|
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
|
|
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
|
|
|
|
length of vectors
|
|
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
|
|
|
|
|
|
|
|
old parameters found on file WAVECAR:
|
|
energy-cutoff : 400.00
|
|
volume of cell : 1325.19
|
|
direct lattice vectors reciprocal lattice vectors
|
|
12.319600105 0.000000000 0.000000000 0.081171466 0.000000000 0.000000000
|
|
0.000000000 10.669086456 0.000000000 0.000000000 0.093728737 0.000000000
|
|
0.000000000 0.000000000 10.082200050 0.000000000 0.000000000 0.099184701
|
|
|
|
length of vectors
|
|
|
|
|
|
k-points in units of 2pi/SCALE and weight: some comment make VASP happy
|
|
0.00000000 0.00000000 0.00000000 0.037
|
|
0.02698575 0.00000000 0.00000000 0.074
|
|
0.00000000 0.03116051 0.00000000 0.074
|
|
0.02698575 0.03116051 0.00000000 0.074
|
|
-0.02698575 0.03116051 0.00000000 0.074
|
|
0.00000000 0.00000000 0.03297131 0.074
|
|
0.02698575 0.00000000 0.03297131 0.074
|
|
-0.02698575 0.00000000 0.03297131 0.074
|
|
0.00000000 0.03116051 0.03297131 0.074
|
|
0.00000000 -0.03116051 0.03297131 0.074
|
|
0.02698575 0.03116051 0.03297131 0.074
|
|
-0.02698575 -0.03116051 0.03297131 0.074
|
|
-0.02698575 0.03116051 -0.03297131 0.074
|
|
0.02698575 -0.03116051 -0.03297131 0.074
|
|
|
|
k-points in reciprocal lattice and weights: some comment make VASP happy
|
|
0.00000000 0.00000000 0.00000000 0.037
|
|
0.33333333 0.00000000 0.00000000 0.074
|
|
0.00000000 0.33333333 0.00000000 0.074
|
|
0.33333333 0.33333333 0.00000000 0.074
|
|
-0.33333333 0.33333333 0.00000000 0.074
|
|
0.00000000 0.00000000 0.33333333 0.074
|
|
0.33333333 0.00000000 0.33333333 0.074
|
|
-0.33333333 0.00000000 0.33333333 0.074
|
|
0.00000000 0.33333333 0.33333333 0.074
|
|
0.00000000 -0.33333333 0.33333333 0.074
|
|
0.33333333 0.33333333 0.33333333 0.074
|
|
-0.33333333 -0.33333333 0.33333333 0.074
|
|
-0.33333333 0.33333333 -0.33333333 0.074
|
|
0.33333333 -0.33333333 -0.33333333 0.074
|
|
|
|
position of ions in fractional coordinates (direct lattice)
|
|
0.12500000 0.08520310 0.24990600
|
|
0.12500000 0.41853600 0.74990500
|
|
0.00000000 0.99813488 0.99984749
|
|
0.00000000 0.99813514 0.49984800
|
|
0.00000000 0.33520300 0.24990600
|
|
0.00000000 0.16853600 0.74990500
|
|
0.12500000 0.24813500 0.99984749
|
|
0.12500000 0.24813500 0.49984800
|
|
0.12500000 0.58520300 0.24990600
|
|
0.12500000 0.91853600 0.74990500
|
|
0.00000000 0.49813500 0.99984749
|
|
0.00000000 0.49813500 0.49984800
|
|
0.00000000 0.83520300 0.24990600
|
|
0.00000000 0.66853600 0.74990500
|
|
0.12500000 0.74813500 0.99984749
|
|
0.12500000 0.74813500 0.49984800
|
|
0.37500000 0.08520310 0.24990600
|
|
0.37500000 0.41853600 0.74990500
|
|
0.25000000 0.99813488 0.99984749
|
|
0.25000000 0.99813514 0.49984800
|
|
0.25000000 0.33520300 0.24990600
|
|
0.25000000 0.16853600 0.74990500
|
|
0.37500000 0.24813500 0.99984749
|
|
0.37500000 0.24813500 0.49984800
|
|
0.37500000 0.58520300 0.24990600
|
|
0.37500000 0.91853600 0.74990500
|
|
0.25000000 0.49813500 0.99984749
|
|
0.25000000 0.49813500 0.49984800
|
|
0.25000000 0.83520300 0.24990600
|
|
0.25000000 0.66853600 0.74990500
|
|
0.37500000 0.74813500 0.99984749
|
|
0.37500000 0.74813500 0.49984800
|
|
0.62500000 0.08520310 0.24990600
|
|
0.62500000 0.41853600 0.74990500
|
|
0.50000000 0.99813488 0.99984749
|
|
0.50000000 0.99813514 0.49984800
|
|
0.50000000 0.33520300 0.24990600
|
|
0.50000000 0.16853600 0.74990500
|
|
0.62500000 0.24813500 0.99984749
|
|
0.62500000 0.24813500 0.49984800
|
|
0.62500000 0.58520300 0.24990600
|
|
0.62500000 0.91853600 0.74990500
|
|
0.50000000 0.49813500 0.99984749
|
|
0.50000000 0.49813500 0.49984800
|
|
0.50000000 0.83520300 0.24990600
|
|
0.50000000 0.66853600 0.74990500
|
|
0.62500000 0.74813500 0.99984749
|
|
0.62500000 0.74813500 0.49984800
|
|
0.87500000 0.08520310 0.24990600
|
|
0.87500000 0.41853600 0.74990500
|
|
0.75000000 0.99813488 0.99984749
|
|
0.75000000 0.99813514 0.49984800
|
|
0.75000000 0.33520300 0.24990600
|
|
0.75000000 0.16853600 0.74990500
|
|
0.87500000 0.24813500 0.99984749
|
|
0.87500000 0.24813500 0.49984800
|
|
0.87500000 0.58520300 0.24990600
|
|
0.87500000 0.91853600 0.74990500
|
|
0.75000000 0.49813500 0.99984749
|
|
0.75000000 0.49813500 0.49984800
|
|
0.75000000 0.83520300 0.24990600
|
|
0.75000000 0.66853600 0.74990500
|
|
0.87500000 0.74813500 0.99984749
|
|
0.87500000 0.74813500 0.49984800
|
|
0.12500000 0.08164450 0.43794200
|
|
0.12500000 0.41497800 0.93794000
|
|
0.00000000 0.00168118 0.18729600
|
|
0.00000000 0.00168119 0.68729600
|
|
0.00000000 0.33164400 0.43794200
|
|
0.00000000 0.16497800 0.93794000
|
|
0.12500000 0.25168100 0.18729600
|
|
0.12500000 0.25168100 0.68729600
|
|
0.12500000 0.58164500 0.43794200
|
|
0.12500000 0.91497800 0.93794000
|
|
0.00000000 0.50168100 0.18729600
|
|
0.00000000 0.50168100 0.68729600
|
|
0.00000000 0.83164400 0.43794200
|
|
0.00000000 0.66497800 0.93794000
|
|
0.12500000 0.75168100 0.18729600
|
|
0.12500000 0.75168100 0.68729600
|
|
0.37500000 0.08164450 0.43794200
|
|
0.37500000 0.41497800 0.93794000
|
|
0.25000000 0.00168118 0.18729600
|
|
0.25000000 0.00168119 0.68729600
|
|
0.25000000 0.33164400 0.43794200
|
|
0.25000000 0.16497800 0.93794000
|
|
0.37500000 0.25168100 0.18729600
|
|
0.37500000 0.25168100 0.68729600
|
|
0.37500000 0.58164500 0.43794200
|
|
0.37500000 0.91497800 0.93794000
|
|
0.25000000 0.50168100 0.18729600
|
|
0.25000000 0.50168100 0.68729600
|
|
0.25000000 0.83164400 0.43794200
|
|
0.25000000 0.66497800 0.93794000
|
|
0.37500000 0.75168100 0.18729600
|
|
0.37500000 0.75168100 0.68729600
|
|
0.62500000 0.08164450 0.43794200
|
|
0.62500000 0.41497800 0.93794000
|
|
0.50000000 0.00168118 0.18729600
|
|
0.50000000 0.00168119 0.68729600
|
|
0.50000000 0.33164400 0.43794200
|
|
0.50000000 0.16497800 0.93794000
|
|
0.62500000 0.25168100 0.18729600
|
|
0.62500000 0.25168100 0.68729600
|
|
0.62500000 0.58164500 0.43794200
|
|
0.62500000 0.91497800 0.93794000
|
|
0.50000000 0.50168100 0.18729600
|
|
0.50000000 0.50168100 0.68729600
|
|
0.50000000 0.83164400 0.43794200
|
|
0.50000000 0.66497800 0.93794000
|
|
0.62500000 0.75168100 0.18729600
|
|
0.62500000 0.75168100 0.68729600
|
|
0.87500000 0.08164450 0.43794200
|
|
0.87500000 0.41497800 0.93794000
|
|
0.75000000 0.00168118 0.18729600
|
|
0.75000000 0.00168119 0.68729600
|
|
0.75000000 0.33164400 0.43794200
|
|
0.75000000 0.16497800 0.93794000
|
|
0.87500000 0.25168100 0.18729600
|
|
0.87500000 0.25168100 0.68729600
|
|
0.87500000 0.58164500 0.43794200
|
|
0.87500000 0.91497800 0.93794000
|
|
0.75000000 0.50168100 0.18729600
|
|
0.75000000 0.50168100 0.68729600
|
|
0.75000000 0.83164400 0.43794200
|
|
0.75000000 0.66497800 0.93794000
|
|
0.87500000 0.75168100 0.18729600
|
|
0.87500000 0.75168100 0.68729600
|
|
|
|
position of ions in cartesian coordinates (Angst):
|
|
1.54402500 0.91144312 2.52649968
|
|
1.54402500 4.47720515 7.58138957
|
|
0.00000000 10.67734825 10.10825812
|
|
0.00000000 10.67735103 5.05336331
|
|
0.00000000 3.58576705 2.52649968
|
|
0.00000000 1.80288015 7.58138957
|
|
1.54402500 2.65437454 10.10825812
|
|
1.54402500 2.65437454 5.05336331
|
|
1.54402500 6.26009205 2.52649968
|
|
1.54402500 9.82585515 7.58138957
|
|
0.00000000 5.32869954 10.10825812
|
|
0.00000000 5.32869954 5.05336331
|
|
0.00000000 8.93441705 2.52649968
|
|
0.00000000 7.15153015 7.58138957
|
|
1.54402500 8.00302454 10.10825812
|
|
1.54402500 8.00302454 5.05336331
|
|
4.63207500 0.91144312 2.52649968
|
|
4.63207500 4.47720515 7.58138957
|
|
3.08805000 10.67734825 10.10825812
|
|
3.08805000 10.67735103 5.05336331
|
|
3.08805000 3.58576705 2.52649968
|
|
3.08805000 1.80288015 7.58138957
|
|
4.63207500 2.65437454 10.10825812
|
|
4.63207500 2.65437454 5.05336331
|
|
4.63207500 6.26009205 2.52649968
|
|
4.63207500 9.82585515 7.58138957
|
|
3.08805000 5.32869954 10.10825812
|
|
3.08805000 5.32869954 5.05336331
|
|
3.08805000 8.93441705 2.52649968
|
|
3.08805000 7.15153015 7.58138957
|
|
4.63207500 8.00302454 10.10825812
|
|
4.63207500 8.00302454 5.05336331
|
|
7.72012500 0.91144312 2.52649968
|
|
7.72012500 4.47720515 7.58138957
|
|
6.17610000 10.67734825 10.10825812
|
|
6.17610000 10.67735103 5.05336331
|
|
6.17610000 3.58576705 2.52649968
|
|
6.17610000 1.80288015 7.58138957
|
|
7.72012500 2.65437454 10.10825812
|
|
7.72012500 2.65437454 5.05336331
|
|
7.72012500 6.26009205 2.52649968
|
|
7.72012500 9.82585515 7.58138957
|
|
6.17610000 5.32869954 10.10825812
|
|
6.17610000 5.32869954 5.05336331
|
|
6.17610000 8.93441705 2.52649968
|
|
6.17610000 7.15153015 7.58138957
|
|
7.72012500 8.00302454 10.10825812
|
|
7.72012500 8.00302454 5.05336331
|
|
10.80817500 0.91144312 2.52649968
|
|
10.80817500 4.47720515 7.58138957
|
|
9.26415000 10.67734825 10.10825812
|
|
9.26415000 10.67735103 5.05336331
|
|
9.26415000 3.58576705 2.52649968
|
|
9.26415000 1.80288015 7.58138957
|
|
10.80817500 2.65437454 10.10825812
|
|
10.80817500 2.65437454 5.05336331
|
|
10.80817500 6.26009205 2.52649968
|
|
10.80817500 9.82585515 7.58138957
|
|
9.26415000 5.32869954 10.10825812
|
|
9.26415000 5.32869954 5.05336331
|
|
9.26415000 8.93441705 2.52649968
|
|
9.26415000 7.15153015 7.58138957
|
|
10.80817500 8.00302454 10.10825812
|
|
10.80817500 8.00302454 5.05336331
|
|
1.54402500 0.87337571 4.42750603
|
|
1.54402500 4.43914416 9.48238581
|
|
0.00000000 0.01798409 1.89352510
|
|
0.00000000 0.01798419 6.94842510
|
|
0.00000000 3.54769536 4.42750603
|
|
0.00000000 1.76481916 9.48238581
|
|
1.54402500 2.69230716 1.89352510
|
|
1.54402500 2.69230716 6.94842510
|
|
1.54402500 6.22203106 4.42750603
|
|
1.54402500 9.78779416 9.48238581
|
|
0.00000000 5.36663216 1.89352510
|
|
0.00000000 5.36663216 6.94842510
|
|
0.00000000 8.89634536 4.42750603
|
|
0.00000000 7.11346916 9.48238581
|
|
1.54402500 8.04095716 1.89352510
|
|
1.54402500 8.04095716 6.94842510
|
|
4.63207500 0.87337571 4.42750603
|
|
4.63207500 4.43914416 9.48238581
|
|
3.08805000 0.01798409 1.89352510
|
|
3.08805000 0.01798419 6.94842510
|
|
3.08805000 3.54769536 4.42750603
|
|
3.08805000 1.76481916 9.48238581
|
|
4.63207500 2.69230716 1.89352510
|
|
4.63207500 2.69230716 6.94842510
|
|
4.63207500 6.22203106 4.42750603
|
|
4.63207500 9.78779416 9.48238581
|
|
3.08805000 5.36663216 1.89352510
|
|
3.08805000 5.36663216 6.94842510
|
|
3.08805000 8.89634536 4.42750603
|
|
3.08805000 7.11346916 9.48238581
|
|
4.63207500 8.04095716 1.89352510
|
|
4.63207500 8.04095716 6.94842510
|
|
7.72012500 0.87337571 4.42750603
|
|
7.72012500 4.43914416 9.48238581
|
|
6.17610000 0.01798409 1.89352510
|
|
6.17610000 0.01798419 6.94842510
|
|
6.17610000 3.54769536 4.42750603
|
|
6.17610000 1.76481916 9.48238581
|
|
7.72012500 2.69230716 1.89352510
|
|
7.72012500 2.69230716 6.94842510
|
|
7.72012500 6.22203106 4.42750603
|
|
7.72012500 9.78779416 9.48238581
|
|
6.17610000 5.36663216 1.89352510
|
|
6.17610000 5.36663216 6.94842510
|
|
6.17610000 8.89634536 4.42750603
|
|
6.17610000 7.11346916 9.48238581
|
|
7.72012500 8.04095716 1.89352510
|
|
7.72012500 8.04095716 6.94842510
|
|
10.80817500 0.87337571 4.42750603
|
|
10.80817500 4.43914416 9.48238581
|
|
9.26415000 0.01798409 1.89352510
|
|
9.26415000 0.01798419 6.94842510
|
|
9.26415000 3.54769536 4.42750603
|
|
9.26415000 1.76481916 9.48238581
|
|
10.80817500 2.69230716 1.89352510
|
|
10.80817500 2.69230716 6.94842510
|
|
10.80817500 6.22203106 4.42750603
|
|
10.80817500 9.78779416 9.48238581
|
|
9.26415000 5.36663216 1.89352510
|
|
9.26415000 5.36663216 6.94842510
|
|
9.26415000 8.89634536 4.42750603
|
|
9.26415000 7.11346916 9.48238581
|
|
10.80817500 8.04095716 1.89352510
|
|
10.80817500 8.04095716 6.94842510
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 24247
|
|
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 24248
|
|
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 24261
|
|
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 24297
|
|
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 24297
|
|
k-point 6 : 0.0000 0.0000 0.3333 plane waves: 24299
|
|
k-point 7 : 0.3333 0.0000 0.3333 plane waves: 24272
|
|
k-point 8 : -0.3333 0.0000 0.3333 plane waves: 24272
|
|
k-point 9 : 0.0000 0.3333 0.3333 plane waves: 24251
|
|
k-point 10 : 0.0000-0.3333 0.3333 plane waves: 24251
|
|
k-point 11 : 0.3333 0.3333 0.3333 plane waves: 24258
|
|
k-point 12 : -0.3333-0.3333 0.3333 plane waves: 24258
|
|
k-point 13 : -0.3333 0.3333-0.3333 plane waves: 24258
|
|
k-point 14 : 0.3333-0.3333-0.3333 plane waves: 24258
|
|
|
|
maximum and minimum number of plane-waves per node : 24299 24247
|
|
|
|
maximum number of plane-waves: 24299
|
|
maximum index in each direction:
|
|
IXMAX= 20 IYMAX= 17 IZMAX= 16
|
|
IXMIN= -20 IYMIN= -17 IZMIN= -16
|
|
|
|
|
|
serial 3D FFT for wavefunctions
|
|
parallel 3D FFT for charge:
|
|
minimum data exchange during FFTs selected (reduces bandwidth)
|
|
|
|
|
|
total amount of memory used by VASP MPI-rank0 233942. kBytes
|
|
=======================================================================
|
|
|
|
base : 30000. kBytes
|
|
nonl-proj : 93358. kBytes
|
|
fftplans : 6383. kBytes
|
|
grid : 24330. kBytes
|
|
one-center: 393. kBytes
|
|
wavefun : 79478. kBytes
|
|
|
|
INWAV: cpu time 3.6322: real time 3.7216
|
|
Broyden mixing: mesh for mixing (old mesh)
|
|
NGX = 41 NGY = 35 NGZ = 33
|
|
(NGX =168 NGY =140 NGZ =140)
|
|
gives a total of 47355 points
|
|
|
|
charge density for first step will be calculated from the start-wavefunctions
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Maximum index for augmentation-charges 560 (set IRDMAX)
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
initial charge from wavefunction
|
|
First call to EWALD: gamma= 0.161
|
|
Maximum number of real-space cells 3x 3x 3
|
|
Maximum number of reciprocal cells 3x 3x 3
|
|
|
|
FEWALD: cpu time 0.0050: real time 0.0074
|
|
|
|
|
|
--------------------------------------- Ionic step 1 -------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0851: real time 0.0995
|
|
SETDIJ: cpu time 0.0113: real time 0.0180
|
|
EDDAV: cpu time 64.7797: real time 65.3046
|
|
DOS: cpu time 0.0074: real time 0.0156
|
|
CHARGE: cpu time 1.1674: real time 1.1750
|
|
MIXING: cpu time 0.0052: real time 0.0074
|
|
--------------------------------------------
|
|
LOOP: cpu time 66.0561: real time 66.6202
|
|
|
|
eigenvalue-minimisations : 10728
|
|
total energy-change (2. order) :-0.9493423E+03 (-0.1095132E+03)
|
|
number of electron 512.0000009 magnetization
|
|
augmentation part -8.0338469 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.34137E+01 rms(broyden)= 0.34135E+01
|
|
rms(prec ) = 0.34297E+01
|
|
weight for this iteration 100.00
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.93294139
|
|
-Hartree energ DENC = -2058.34574057
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.02284316
|
|
PAW double counting = 85781.55147405 -84702.87839219
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1109.70063137
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -949.34232805 eV
|
|
|
|
energy without entropy = -949.34232805 energy(sigma->0) = -949.34232805
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1144: real time 0.1187
|
|
SETDIJ: cpu time 0.0078: real time 0.0079
|
|
EDDAV: cpu time 66.4678: real time 66.9312
|
|
DOS: cpu time 0.0046: real time 0.0046
|
|
CHARGE: cpu time 1.1706: real time 1.1764
|
|
MIXING: cpu time 0.0049: real time 0.0058
|
|
--------------------------------------------
|
|
LOOP: cpu time 67.7702: real time 68.2445
|
|
|
|
eigenvalue-minimisations : 10920
|
|
total energy-change (2. order) :-0.1477140E+02 (-0.1538531E+02)
|
|
number of electron 512.0000009 magnetization
|
|
augmentation part -7.8234902 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.21053E+01 rms(broyden)= 0.21053E+01
|
|
rms(prec ) = 0.21152E+01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 0.7212
|
|
0.7212
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.93294139
|
|
-Hartree energ DENC = -2041.61408394
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 357.86731225
|
|
PAW double counting = 82696.00556950 -81617.16875947
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1079.18937654
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.11372896 eV
|
|
|
|
energy without entropy = -964.11372896 energy(sigma->0) = -964.11372896
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0752: real time 0.0758
|
|
SETDIJ: cpu time 0.0079: real time 0.0079
|
|
EDDAV: cpu time 68.1501: real time 68.6397
|
|
DOS: cpu time 0.0048: real time 0.0048
|
|
CHARGE: cpu time 1.1705: real time 1.1776
|
|
MIXING: cpu time 0.0031: real time 0.0031
|
|
--------------------------------------------
|
|
LOOP: cpu time 69.4117: real time 69.9090
|
|
|
|
eigenvalue-minimisations : 11304
|
|
total energy-change (2. order) :-0.1254265E+00 (-0.3557287E+00)
|
|
number of electron 512.0000010 magnetization
|
|
augmentation part -7.8263782 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.15186E+01 rms(broyden)= 0.15186E+01
|
|
rms(prec ) = 0.15237E+01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7661
|
|
1.0076 2.5246
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.93294139
|
|
-Hartree energ DENC = -2049.37171196
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 358.44474429
|
|
PAW double counting = 77583.08539909 -76504.42807571
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1086.42363269
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.23915546 eV
|
|
|
|
energy without entropy = -964.23915546 energy(sigma->0) = -964.23915546
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0764: real time 0.0773
|
|
SETDIJ: cpu time 0.0078: real time 0.0079
|
|
EDDAV: cpu time 68.1417: real time 68.6878
|
|
DOS: cpu time 0.0047: real time 0.0047
|
|
CHARGE: cpu time 1.1701: real time 1.1777
|
|
MIXING: cpu time 0.0028: real time 0.0028
|
|
--------------------------------------------
|
|
LOOP: cpu time 69.4035: real time 69.9582
|
|
|
|
eigenvalue-minimisations : 11304
|
|
total energy-change (2. order) : 0.8876198E-01 (-0.7445543E-01)
|
|
number of electron 512.0000010 magnetization
|
|
augmentation part -7.9319232 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.76276E-01 rms(broyden)= 0.76250E-01
|
|
rms(prec ) = 0.92795E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4741
|
|
2.4444 1.0339 0.9438
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.93294139
|
|
-Hartree energ DENC = -2064.86741399
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.60893193
|
|
PAW double counting = 65828.08652552 -64749.91048709
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1101.32519401
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.15039348 eV
|
|
|
|
energy without entropy = -964.15039348 energy(sigma->0) = -964.15039348
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0763: real time 0.0769
|
|
SETDIJ: cpu time 0.0087: real time 0.0087
|
|
EDDAV: cpu time 67.0053: real time 67.4886
|
|
DOS: cpu time 0.0048: real time 0.0049
|
|
CHARGE: cpu time 1.1712: real time 1.1787
|
|
MIXING: cpu time 0.0029: real time 0.0029
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.2692: real time 68.7606
|
|
|
|
eigenvalue-minimisations : 11088
|
|
total energy-change (2. order) : 0.7978208E-02 (-0.1471764E-01)
|
|
number of electron 512.0000010 magnetization
|
|
augmentation part -7.8997452 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.36903E-01 rms(broyden)= 0.36902E-01
|
|
rms(prec ) = 0.41226E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4750
|
|
2.3763 1.7378 0.7869 0.9990
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.93294139
|
|
-Hartree energ DENC = -2059.23297334
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.18126861
|
|
PAW double counting = 65999.57529660 -64921.36451765
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1096.09165437
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.14241527 eV
|
|
|
|
energy without entropy = -964.14241527 energy(sigma->0) = -964.14241527
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0766: real time 0.0772
|
|
SETDIJ: cpu time 0.0079: real time 0.0079
|
|
EDDAV: cpu time 67.5330: real time 68.0523
|
|
DOS: cpu time 0.0049: real time 0.0049
|
|
CHARGE: cpu time 1.1690: real time 1.1767
|
|
MIXING: cpu time 0.0035: real time 0.0035
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.7949: real time 69.3225
|
|
|
|
eigenvalue-minimisations : 11184
|
|
total energy-change (2. order) : 0.1363705E-02 (-0.2085471E-02)
|
|
number of electron 512.0000010 magnetization
|
|
augmentation part -7.8727174 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.17912E-01 rms(broyden)= 0.17905E-01
|
|
rms(prec ) = 0.20446E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3610
|
|
2.4555 1.3648 0.9931 0.9957 0.9957
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.93294139
|
|
-Hartree energ DENC = -2056.46029799
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 358.96488330
|
|
PAW double counting = 65903.44776308 -64825.21889447
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1093.51863836
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.14105157 eV
|
|
|
|
energy without entropy = -964.14105157 energy(sigma->0) = -964.14105157
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0753: real time 0.0761
|
|
SETDIJ: cpu time 0.0080: real time 0.0080
|
|
EDDAV: cpu time 66.5619: real time 67.0171
|
|
DOS: cpu time 0.0049: real time 0.0048
|
|
CHARGE: cpu time 1.1704: real time 1.1794
|
|
MIXING: cpu time 0.0033: real time 0.0033
|
|
--------------------------------------------
|
|
LOOP: cpu time 67.8238: real time 68.2888
|
|
|
|
eigenvalue-minimisations : 10968
|
|
total energy-change (2. order) : 0.4644712E-03 (-0.3340873E-03)
|
|
number of electron 512.0000010 magnetization
|
|
augmentation part -7.8817969 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.59780E-02 rms(broyden)= 0.59778E-02
|
|
rms(prec ) = 0.65391E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4569
|
|
2.4409 2.1898 0.9026 1.0106 1.0989 1.0989
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.93294139
|
|
-Hartree energ DENC = -2057.73260884
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.06084736
|
|
PAW double counting = 65858.68781992 -64780.46154521
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.69804352
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.14058710 eV
|
|
|
|
energy without entropy = -964.14058710 energy(sigma->0) = -964.14058710
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0763: real time 0.0768
|
|
SETDIJ: cpu time 0.0080: real time 0.0080
|
|
EDDAV: cpu time 68.9966: real time 69.5540
|
|
DOS: cpu time 0.0049: real time 0.0049
|
|
CHARGE: cpu time 1.1721: real time 1.1792
|
|
MIXING: cpu time 0.0036: real time 0.0036
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.2614: real time 70.8265
|
|
|
|
eigenvalue-minimisations : 11496
|
|
total energy-change (2. order) : 0.2802414E-04 (-0.2575523E-04)
|
|
number of electron 512.0000010 magnetization
|
|
augmentation part -7.8828588 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.17949E-02 rms(broyden)= 0.17945E-02
|
|
rms(prec ) = 0.19267E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4016
|
|
2.4996 1.7432 1.7432 1.0036 0.9085 0.9567 0.9567
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.93294139
|
|
-Hartree energ DENC = -2057.77842830
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.06327073
|
|
PAW double counting = 65853.02600431 -64774.79456813
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.73630617
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.14055907 eV
|
|
|
|
energy without entropy = -964.14055907 energy(sigma->0) = -964.14055907
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0755: real time 0.0759
|
|
SETDIJ: cpu time 0.0085: real time 0.0085
|
|
EDDAV: cpu time 66.5423: real time 67.0795
|
|
DOS: cpu time 0.0049: real time 0.0049
|
|
CHARGE: cpu time 1.1725: real time 1.1793
|
|
MIXING: cpu time 0.0032: real time 0.0032
|
|
--------------------------------------------
|
|
LOOP: cpu time 67.8068: real time 68.3514
|
|
|
|
eigenvalue-minimisations : 10992
|
|
total energy-change (2. order) :-0.3142835E-05 (-0.5961264E-05)
|
|
number of electron 512.0000010 magnetization
|
|
augmentation part -7.8835926 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.13966E-02 rms(broyden)= 0.13965E-02
|
|
rms(prec ) = 0.15647E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3809
|
|
2.5115 2.0859 1.5299 1.0773 1.0773 1.0009 0.8820 0.8820
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.93294139
|
|
-Hartree energ DENC = -2057.86566056
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.06952461
|
|
PAW double counting = 65845.49634961 -64767.26530370
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.81767168
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.14056221 eV
|
|
|
|
energy without entropy = -964.14056221 energy(sigma->0) = -964.14056221
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0766: real time 0.0772
|
|
SETDIJ: cpu time 0.0078: real time 0.0079
|
|
EDDAV: cpu time 67.6751: real time 68.2326
|
|
DOS: cpu time 0.0049: real time 0.0049
|
|
CHARGE: cpu time 1.1453: real time 1.1934
|
|
MIXING: cpu time 0.0036: real time 0.0036
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.9134: real time 69.5196
|
|
|
|
eigenvalue-minimisations : 11208
|
|
total energy-change (2. order) : 0.9588330E-06 (-0.6480887E-06)
|
|
number of electron 512.0000010 magnetization
|
|
augmentation part -7.8832757 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.63111E-03 rms(broyden)= 0.63109E-03
|
|
rms(prec ) = 0.70046E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3694
|
|
2.4960 1.8136 1.8136 1.2403 1.2403 1.0035 0.9208 0.8984 0.8984
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.93294139
|
|
-Hartree energ DENC = -2057.81154904
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.06503990
|
|
PAW double counting = 65843.69476175 -64765.46311174
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.76744172
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.14056126 eV
|
|
|
|
energy without entropy = -964.14056126 energy(sigma->0) = -964.14056126
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0760: real time 0.0768
|
|
SETDIJ: cpu time 0.0079: real time 0.0080
|
|
EDDAV: cpu time 67.3960: real time 67.8434
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 1.1692: real time 1.1760
|
|
MIXING: cpu time 0.0034: real time 0.0034
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.6580: real time 69.1129
|
|
|
|
eigenvalue-minimisations : 11112
|
|
total energy-change (2. order) :-0.7452763E-07 (-0.9362864E-07)
|
|
number of electron 512.0000010 magnetization
|
|
augmentation part -7.8831448 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.38506E-03 rms(broyden)= 0.38505E-03
|
|
rms(prec ) = 0.43018E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4435
|
|
2.6729 2.4916 1.5502 1.5502 1.1386 1.1386 0.9880 0.9880 0.9582 0.9582
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.93294139
|
|
-Hartree energ DENC = -2057.79672480
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.06380673
|
|
PAW double counting = 65843.02025827 -64764.78862407
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.75386639
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.14056133 eV
|
|
|
|
energy without entropy = -964.14056133 energy(sigma->0) = -964.14056133
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0767: real time 0.0773
|
|
SETDIJ: cpu time 0.0079: real time 0.0079
|
|
EDDAV: cpu time 67.3058: real time 67.7368
|
|
DOS: cpu time 0.0047: real time 0.0047
|
|
CHARGE: cpu time 1.1738: real time 1.1813
|
|
MIXING: cpu time 0.0038: real time 0.0038
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.5728: real time 69.0119
|
|
|
|
eigenvalue-minimisations : 11040
|
|
total energy-change (2. order) :-0.7516792E-06 (-0.2012807E-06)
|
|
number of electron 512.0000010 magnetization
|
|
augmentation part -7.8828602 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.14241E-03 rms(broyden)= 0.14231E-03
|
|
rms(prec ) = 0.15859E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3687
|
|
2.5292 2.3829 1.8823 1.1835 1.1835 1.0563 1.0563 0.9621 0.9621 0.9994
|
|
0.8575
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.93294139
|
|
-Hartree energ DENC = -2057.76486342
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.06113392
|
|
PAW double counting = 65841.96303430 -64763.73104036
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.72431733
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.14056208 eV
|
|
|
|
energy without entropy = -964.14056208 energy(sigma->0) = -964.14056208
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0770: real time 0.0774
|
|
SETDIJ: cpu time 0.0079: real time 0.0079
|
|
EDDAV: cpu time 66.4142: real time 66.7456
|
|
DOS: cpu time 0.0049: real time 0.0049
|
|
CHARGE: cpu time 1.1807: real time 1.1847
|
|
MIXING: cpu time 0.0039: real time 0.0039
|
|
--------------------------------------------
|
|
LOOP: cpu time 67.6886: real time 68.0243
|
|
|
|
eigenvalue-minimisations : 10872
|
|
total energy-change (2. order) : 0.1882945E-06 (-0.1340167E-07)
|
|
number of electron 512.0000010 magnetization
|
|
augmentation part -7.8829086 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.78687E-04 rms(broyden)= 0.78686E-04
|
|
rms(prec ) = 0.80831E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3902
|
|
2.5330 2.5330 1.7757 1.2743 1.2743 1.4290 1.0022 0.9655 0.9399 0.9399
|
|
1.0075 1.0075
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.93294139
|
|
-Hartree energ DENC = -2057.77266203
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.06175479
|
|
PAW double counting = 65842.21240285 -64763.98044913
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.73153548
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.14056189 eV
|
|
|
|
energy without entropy = -964.14056189 energy(sigma->0) = -964.14056189
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 14) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0764: real time 0.0769
|
|
SETDIJ: cpu time 0.0079: real time 0.0079
|
|
EDDAV: cpu time 59.0602: real time 59.3765
|
|
DOS: cpu time 0.0049: real time 0.0049
|
|
CHARGE: cpu time 1.1769: real time 1.1810
|
|
MIXING: cpu time 0.0040: real time 0.0040
|
|
--------------------------------------------
|
|
LOOP: cpu time 60.3302: real time 60.6513
|
|
|
|
eigenvalue-minimisations : 9360
|
|
total energy-change (2. order) :-0.3453897E-07 ( 0.2080615E-09)
|
|
number of electron 512.0000010 magnetization
|
|
augmentation part -7.8829073 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.48899E-04 rms(broyden)= 0.48899E-04
|
|
rms(prec ) = 0.52945E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4362
|
|
2.6831 2.4433 1.9438 1.9438 1.3209 1.3209 1.0713 1.0713 0.9554 0.9554
|
|
1.0694 0.9964 0.8958
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.93294139
|
|
-Hartree energ DENC = -2057.77166592
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.06168994
|
|
PAW double counting = 65842.57637110 -64764.34439957
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.73058638
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.14056193 eV
|
|
|
|
energy without entropy = -964.14056193 energy(sigma->0) = -964.14056193
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 15) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0771: real time 0.0775
|
|
SETDIJ: cpu time 0.0080: real time 0.0080
|
|
EDDAV: cpu time 66.7333: real time 67.0797
|
|
DOS: cpu time 0.0047: real time 0.0047
|
|
CHARGE: cpu time 1.1744: real time 1.1783
|
|
MIXING: cpu time 0.0036: real time 0.0036
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.0011: real time 68.3518
|
|
|
|
eigenvalue-minimisations : 10896
|
|
total energy-change (2. order) : 0.3609603E-07 (-0.7354920E-09)
|
|
number of electron 512.0000010 magnetization
|
|
augmentation part -7.8829295 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.12538E-04 rms(broyden)= 0.12534E-04
|
|
rms(prec ) = 0.12782E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4305
|
|
2.7001 2.5122 1.9202 1.9202 1.4184 1.4184 1.0756 1.0756 1.0973 1.0973
|
|
1.0028 0.9420 0.9234 0.9234
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.93294139
|
|
-Hartree energ DENC = -2057.77419162
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.06189831
|
|
PAW double counting = 65842.89369864 -64764.66172211
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.73289873
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.14056189 eV
|
|
|
|
energy without entropy = -964.14056189 energy(sigma->0) = -964.14056189
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 16) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0770: real time 0.0774
|
|
SETDIJ: cpu time 0.0080: real time 0.0080
|
|
EDDAV: cpu time 45.7237: real time 45.9177
|
|
DOS: cpu time 0.0049: real time 0.0049
|
|
CHARGE: cpu time 1.1721: real time 1.1763
|
|
MIXING: cpu time 0.0036: real time 0.0036
|
|
--------------------------------------------
|
|
LOOP: cpu time 46.9892: real time 47.1878
|
|
|
|
eigenvalue-minimisations : 6576
|
|
total energy-change (2. order) :-0.3361492E-08 ( 0.2633978E-09)
|
|
number of electron 512.0000010 magnetization
|
|
augmentation part -7.8829292 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.53495E-05 rms(broyden)= 0.53488E-05
|
|
rms(prec ) = 0.55085E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4380
|
|
2.6731 2.5385 2.0527 2.0527 1.6024 1.6024 1.0729 1.0729 1.1626 1.1626
|
|
0.9383 0.9383 1.0023 0.9387 0.7595
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.93294139
|
|
-Hartree energ DENC = -2057.77414853
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.06188983
|
|
PAW double counting = 65842.82002821 -64764.58805619
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.73286864
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.14056190 eV
|
|
|
|
energy without entropy = -964.14056190 energy(sigma->0) = -964.14056190
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 17) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0762: real time 0.0766
|
|
SETDIJ: cpu time 0.0078: real time 0.0078
|
|
EDDAV: cpu time 45.6089: real time 45.8844
|
|
DOS: cpu time 0.0048: real time 0.0048
|
|
CHARGE: cpu time 1.1749: real time 1.1790
|
|
MIXING: cpu time 0.0043: real time 0.0043
|
|
--------------------------------------------
|
|
LOOP: cpu time 46.8768: real time 47.1569
|
|
|
|
eigenvalue-minimisations : 6552
|
|
total energy-change (2. order) :-0.1360604E-08 ( 0.1567026E-09)
|
|
number of electron 512.0000010 magnetization
|
|
augmentation part -7.8829287 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10944E-05 rms(broyden)= 0.10942E-05
|
|
rms(prec ) = 0.12050E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4105
|
|
2.7131 2.5311 2.0391 2.0391 1.5537 1.5537 1.0618 1.0618 1.1554 1.1554
|
|
0.9986 0.9280 0.9307 0.9307 0.9580 0.9580
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.93294139
|
|
-Hartree energ DENC = -2057.77416861
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.06188872
|
|
PAW double counting = 65842.77259188 -64764.54062351
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.73289347
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.14056190 eV
|
|
|
|
energy without entropy = -964.14056190 energy(sigma->0) = -964.14056190
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 18) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0753: real time 0.0756
|
|
SETDIJ: cpu time 0.0079: real time 0.0079
|
|
EDDAV: cpu time 45.3660: real time 45.5688
|
|
DOS: cpu time 0.0050: real time 0.0050
|
|
CHARGE: cpu time 1.1748: real time 1.1782
|
|
MIXING: cpu time 0.0044: real time 0.0044
|
|
--------------------------------------------
|
|
LOOP: cpu time 46.6333: real time 46.8399
|
|
|
|
eigenvalue-minimisations : 6504
|
|
total energy-change (2. order) : 0.1913577E-08 ( 0.2397572E-09)
|
|
number of electron 512.0000010 magnetization
|
|
augmentation part -7.8829290 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.17313E-05 rms(broyden)= 0.17313E-05
|
|
rms(prec ) = 0.17703E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4203
|
|
2.7720 2.5111 2.0313 2.0313 1.6608 1.6608 1.2349 1.2349 1.0744 1.0744
|
|
1.1241 1.1241 0.9310 0.9310 1.0014 0.9126 0.8347
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.93294139
|
|
-Hartree energ DENC = -2057.77422198
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.06189326
|
|
PAW double counting = 65842.78344249 -64764.55147343
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.73294162
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.14056190 eV
|
|
|
|
energy without entropy = -964.14056190 energy(sigma->0) = -964.14056190
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 19) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0764: real time 0.0767
|
|
SETDIJ: cpu time 0.0079: real time 0.0079
|
|
EDDAV: cpu time 44.6696: real time 44.8485
|
|
DOS: cpu time 0.0049: real time 0.0049
|
|
CHARGE: cpu time 1.1762: real time 1.1796
|
|
MIXING: cpu time 0.0046: real time 0.0046
|
|
--------------------------------------------
|
|
LOOP: cpu time 45.9396: real time 46.1223
|
|
|
|
eigenvalue-minimisations : 6336
|
|
total energy-change (2. order) : 0.1185981E-08 ( 0.1854035E-09)
|
|
number of electron 512.0000010 magnetization
|
|
augmentation part -7.8829291 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.12711E-05 rms(broyden)= 0.12711E-05
|
|
rms(prec ) = 0.13341E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4162
|
|
2.7928 2.5195 2.1191 2.1191 1.5944 1.5944 1.3412 1.3412 1.0687 1.0687
|
|
1.1534 1.1534 0.9946 0.9375 0.9403 0.9403 0.9065 0.9065
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.93294139
|
|
-Hartree energ DENC = -2057.77423063
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.06189348
|
|
PAW double counting = 65842.77777918 -64764.54581047
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.73295039
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.14056189 eV
|
|
|
|
energy without entropy = -964.14056189 energy(sigma->0) = -964.14056189
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 20) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0763: real time 0.0767
|
|
SETDIJ: cpu time 0.0080: real time 0.0080
|
|
EDDAV: cpu time 42.7427: real time 42.9152
|
|
DOS: cpu time 0.0049: real time 0.0049
|
|
CHARGE: cpu time 1.1753: real time 1.1786
|
|
MIXING: cpu time 0.0047: real time 0.0047
|
|
--------------------------------------------
|
|
LOOP: cpu time 44.0118: real time 44.1881
|
|
|
|
eigenvalue-minimisations : 5952
|
|
total energy-change (2. order) :-0.1098670E-08 ( 0.1500484E-09)
|
|
number of electron 512.0000010 magnetization
|
|
augmentation part -7.8829289 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.39806E-06 rms(broyden)= 0.39803E-06
|
|
rms(prec ) = 0.42388E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4054
|
|
2.7979 2.5040 2.1284 2.1284 1.6362 1.6362 1.6827 1.0292 1.0292 1.0823
|
|
1.0823 1.1297 1.1297 1.1298 0.9204 0.9204 0.9718 0.9718 0.7922
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.93294139
|
|
-Hartree energ DENC = -2057.77419107
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.06188977
|
|
PAW double counting = 65842.76598347 -64764.53401527
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.73291506
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.14056190 eV
|
|
|
|
energy without entropy = -964.14056190 energy(sigma->0) = -964.14056190
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 21) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0746: real time 0.0750
|
|
SETDIJ: cpu time 0.0079: real time 0.0080
|
|
EDDAV: cpu time 42.2437: real time 42.4483
|
|
DOS: cpu time 0.0050: real time 0.0050
|
|
--------------------------------------------
|
|
LOOP: cpu time 42.3312: real time 42.5362
|
|
|
|
eigenvalue-minimisations : 5856
|
|
total energy-change (2. order) : 0.2328306E-09 ( 0.1182642E-09)
|
|
number of electron 512.0000010 magnetization
|
|
augmentation part -7.8829289 magnetization
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.93294139
|
|
-Hartree energ DENC = -2057.77420077
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.06189069
|
|
PAW double counting = 65842.76857038 -64764.53660207
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.73292373
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.14056189 eV
|
|
|
|
energy without entropy = -964.14056189 energy(sigma->0) = -964.14056189
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
average (electrostatic) potential at core
|
|
the test charge radii are 0.9892 0.6991
|
|
(the norm of the test charge is 1.0000)
|
|
1 -80.5172 2 -80.5172 3 -80.4750 4 -80.4750 5 -80.5172
|
|
6 -80.5172 7 -80.4750 8 -80.4750 9 -80.5172 10 -80.5172
|
|
11 -80.4750 12 -80.4750 13 -80.5172 14 -80.5172 15 -80.4750
|
|
16 -80.4750 17 -80.5172 18 -80.5172 19 -80.4750 20 -80.4750
|
|
21 -80.5172 22 -80.5172 23 -80.4750 24 -80.4750 25 -80.5172
|
|
26 -80.5172 27 -80.4750 28 -80.4750 29 -80.5172 30 -80.5172
|
|
31 -80.4750 32 -80.4750 33 -80.5172 34 -80.5172 35 -80.4750
|
|
36 -80.4750 37 -80.5172 38 -80.5172 39 -80.4750 40 -80.4750
|
|
41 -80.5172 42 -80.5172 43 -80.4750 44 -80.4750 45 -80.5172
|
|
46 -80.5172 47 -80.4750 48 -80.4750 49 -80.5172 50 -80.5172
|
|
51 -80.4750 52 -80.4750 53 -80.5172 54 -80.5172 55 -80.4750
|
|
56 -80.4750 57 -80.5172 58 -80.5172 59 -80.4750 60 -80.4750
|
|
61 -80.5172 62 -80.5172 63 -80.4750 64 -80.4750 65 -44.9026
|
|
66 -44.9026 67 -44.9637 68 -44.9637 69 -44.9026 70 -44.9026
|
|
71 -44.9637 72 -44.9637 73 -44.9026 74 -44.9026 75 -44.9637
|
|
76 -44.9637 77 -44.9026 78 -44.9026 79 -44.9637 80 -44.9637
|
|
81 -44.9026 82 -44.9026 83 -44.9637 84 -44.9637 85 -44.9026
|
|
86 -44.9026 87 -44.9637 88 -44.9637 89 -44.9026 90 -44.9026
|
|
91 -44.9637 92 -44.9637 93 -44.9026 94 -44.9026 95 -44.9637
|
|
96 -44.9637 97 -44.9026 98 -44.9026 99 -44.9637 100 -44.9637
|
|
101 -44.9026 102 -44.9026 103 -44.9637 104 -44.9637 105 -44.9026
|
|
106 -44.9026 107 -44.9637 108 -44.9637 109 -44.9026 110 -44.9026
|
|
111 -44.9637 112 -44.9637 113 -44.9026 114 -44.9026 115 -44.9637
|
|
116 -44.9637 117 -44.9026 118 -44.9026 119 -44.9637 120 -44.9637
|
|
121 -44.9026 122 -44.9026 123 -44.9637 124 -44.9637 125 -44.9026
|
|
126 -44.9026 127 -44.9637 128 -44.9637
|
|
|
|
|
|
|
|
E-fermi : 9.0256 XC(G=0): -11.3155 alpha+bet :-16.2924
|
|
|
|
Fermi energy: 9.0255916879
|
|
|
|
k-point 1 : 0.0000 0.0000 0.0000
|
|
band No. band energies occupation
|
|
1 -7.3374 2.00000
|
|
2 -6.5391 2.00000
|
|
3 -6.5391 2.00000
|
|
4 -6.2794 2.00000
|
|
5 -6.2794 2.00000
|
|
6 -6.1690 2.00000
|
|
7 -6.1330 2.00000
|
|
8 -5.5211 2.00000
|
|
9 -5.5211 2.00000
|
|
10 -5.5211 2.00000
|
|
11 -5.5211 2.00000
|
|
12 -5.4019 2.00000
|
|
13 -5.4019 2.00000
|
|
14 -5.3613 2.00000
|
|
15 -5.3613 2.00000
|
|
16 -5.1556 2.00000
|
|
17 -5.1556 2.00000
|
|
18 -5.1129 2.00000
|
|
19 -5.1128 2.00000
|
|
20 -4.4493 2.00000
|
|
21 -4.4493 2.00000
|
|
22 -4.4493 2.00000
|
|
23 -4.4493 2.00000
|
|
24 -4.3989 2.00000
|
|
25 -4.3989 2.00000
|
|
26 -4.3989 2.00000
|
|
27 -4.3989 2.00000
|
|
28 -4.3549 2.00000
|
|
29 -4.3549 2.00000
|
|
30 -3.9517 2.00000
|
|
31 -3.9517 2.00000
|
|
32 -3.9514 2.00000
|
|
33 -3.8058 2.00000
|
|
34 -3.4409 2.00000
|
|
35 -3.4409 2.00000
|
|
36 -3.4183 2.00000
|
|
37 -3.4183 2.00000
|
|
38 -3.4182 2.00000
|
|
39 -3.3768 2.00000
|
|
40 -3.3768 2.00000
|
|
41 -3.2868 2.00000
|
|
42 -3.2868 2.00000
|
|
43 -3.1719 2.00000
|
|
44 -3.1719 2.00000
|
|
45 -3.1717 2.00000
|
|
46 -3.1548 2.00000
|
|
47 -3.1548 2.00000
|
|
48 -2.9612 2.00000
|
|
49 -2.9612 2.00000
|
|
50 -2.9005 2.00000
|
|
51 -2.9005 2.00000
|
|
52 -2.7423 2.00000
|
|
53 -2.7423 2.00000
|
|
54 -2.4713 2.00000
|
|
55 -2.4713 2.00000
|
|
56 -2.4713 2.00000
|
|
57 -2.4713 2.00000
|
|
58 -2.4415 2.00000
|
|
59 -2.4415 2.00000
|
|
60 -2.4413 2.00000
|
|
61 -2.4353 2.00000
|
|
62 -2.4353 2.00000
|
|
63 -2.1362 2.00000
|
|
64 -2.1362 2.00000
|
|
65 -0.4845 2.00000
|
|
66 -0.4212 2.00000
|
|
67 -0.4199 2.00000
|
|
68 -0.4199 2.00000
|
|
69 -0.1258 2.00000
|
|
70 -0.1256 2.00000
|
|
71 -0.1256 2.00000
|
|
72 0.2199 2.00000
|
|
73 0.2199 2.00000
|
|
74 0.2207 2.00000
|
|
75 0.2207 2.00000
|
|
76 0.4203 2.00000
|
|
77 0.4203 2.00000
|
|
78 0.5120 2.00000
|
|
79 0.5120 2.00000
|
|
80 0.8460 2.00000
|
|
81 0.8460 2.00000
|
|
82 0.8460 2.00000
|
|
83 0.8460 2.00000
|
|
84 0.8508 2.00000
|
|
85 0.8508 2.00000
|
|
86 0.9788 2.00000
|
|
87 0.9788 2.00000
|
|
88 1.0739 2.00000
|
|
89 1.0750 2.00000
|
|
90 1.0750 2.00000
|
|
91 1.2396 2.00000
|
|
92 1.2396 2.00000
|
|
93 1.2640 2.00000
|
|
94 1.2640 2.00000
|
|
95 1.4846 2.00000
|
|
96 1.4846 2.00000
|
|
97 1.4850 2.00000
|
|
98 1.6439 2.00000
|
|
99 1.6439 2.00000
|
|
100 1.8281 2.00000
|
|
101 1.8281 2.00000
|
|
102 1.8281 2.00000
|
|
103 1.8281 2.00000
|
|
104 2.2095 2.00000
|
|
105 2.2095 2.00000
|
|
106 2.2095 2.00000
|
|
107 2.2095 2.00000
|
|
108 2.2099 2.00000
|
|
109 2.2099 2.00000
|
|
110 2.2965 2.00000
|
|
111 2.2965 2.00000
|
|
112 2.5048 2.00000
|
|
113 2.5048 2.00000
|
|
114 2.6420 2.00000
|
|
115 2.6420 2.00000
|
|
116 2.6420 2.00000
|
|
117 2.6420 2.00000
|
|
118 2.7848 2.00000
|
|
119 2.7848 2.00000
|
|
120 2.8105 2.00000
|
|
121 2.8105 2.00000
|
|
122 2.9613 2.00000
|
|
123 2.9613 2.00000
|
|
124 3.1678 2.00000
|
|
125 3.1678 2.00000
|
|
126 3.2087 2.00000
|
|
127 3.2087 2.00000
|
|
128 3.2093 2.00000
|
|
129 3.4795 2.00000
|
|
130 3.4795 2.00000
|
|
131 3.4947 2.00000
|
|
132 3.4947 2.00000
|
|
133 3.5040 2.00000
|
|
134 3.5040 2.00000
|
|
135 3.5821 2.00000
|
|
136 3.5821 2.00000
|
|
137 3.5821 2.00000
|
|
138 3.5821 2.00000
|
|
139 3.6070 2.00000
|
|
140 3.6070 2.00000
|
|
141 3.6301 2.00000
|
|
142 3.6301 2.00000
|
|
143 3.7113 2.00000
|
|
144 3.7508 2.00000
|
|
145 3.8877 2.00000
|
|
146 3.8877 2.00000
|
|
147 4.0124 2.00000
|
|
148 4.0124 2.00000
|
|
149 4.0138 2.00000
|
|
150 4.0974 2.00000
|
|
151 4.0974 2.00000
|
|
152 4.3987 2.00000
|
|
153 4.3987 2.00000
|
|
154 4.4484 2.00000
|
|
155 4.4484 2.00000
|
|
156 4.5267 2.00000
|
|
157 4.5267 2.00000
|
|
158 4.5267 2.00000
|
|
159 4.5267 2.00000
|
|
160 4.7926 2.00000
|
|
161 4.7926 2.00000
|
|
162 4.8437 2.00000
|
|
163 4.8449 2.00000
|
|
164 4.8450 2.00000
|
|
165 4.8598 2.00000
|
|
166 4.8598 2.00000
|
|
167 4.8598 2.00000
|
|
168 4.8598 2.00000
|
|
169 4.9404 2.00000
|
|
170 4.9404 2.00000
|
|
171 4.9915 2.00000
|
|
172 4.9915 2.00000
|
|
173 5.0315 2.00000
|
|
174 5.0315 2.00000
|
|
175 5.1560 2.00000
|
|
176 5.1560 2.00000
|
|
177 5.3146 2.00000
|
|
178 5.3146 2.00000
|
|
179 5.3699 2.00000
|
|
180 5.3699 2.00000
|
|
181 5.3699 2.00000
|
|
182 5.3699 2.00000
|
|
183 5.4388 2.00000
|
|
184 5.4388 2.00000
|
|
185 5.4516 2.00000
|
|
186 5.4516 2.00000
|
|
187 5.4516 2.00000
|
|
188 5.4516 2.00000
|
|
189 5.4988 2.00000
|
|
190 5.4988 2.00000
|
|
191 5.5031 2.00000
|
|
192 5.5031 2.00000
|
|
193 5.6446 2.00000
|
|
194 5.6446 2.00000
|
|
195 5.6946 2.00000
|
|
196 5.6946 2.00000
|
|
197 5.7018 2.00000
|
|
198 5.7038 2.00000
|
|
199 5.7038 2.00000
|
|
200 5.7263 2.00000
|
|
201 5.7263 2.00000
|
|
202 5.7294 2.00000
|
|
203 5.7499 2.00000
|
|
204 5.7499 2.00000
|
|
205 5.7499 2.00000
|
|
206 5.7499 2.00000
|
|
207 5.8696 2.00000
|
|
208 5.8810 2.00000
|
|
209 5.8810 2.00000
|
|
210 5.9368 2.00000
|
|
211 5.9368 2.00000
|
|
212 5.9684 2.00000
|
|
213 5.9684 2.00000
|
|
214 6.1115 2.00000
|
|
215 6.1115 2.00000
|
|
216 6.1130 2.00000
|
|
217 6.1130 2.00000
|
|
218 6.3592 2.00000
|
|
219 6.3592 2.00000
|
|
220 6.4219 2.00000
|
|
221 6.4219 2.00000
|
|
222 6.4612 2.00000
|
|
223 6.4612 2.00000
|
|
224 6.5000 2.00000
|
|
225 6.5000 2.00000
|
|
226 6.5000 2.00000
|
|
227 6.5000 2.00000
|
|
228 6.5083 2.00000
|
|
229 6.5083 2.00000
|
|
230 6.5084 2.00000
|
|
231 6.7381 2.00000
|
|
232 6.7381 2.00000
|
|
233 6.8272 2.00000
|
|
234 6.8272 2.00000
|
|
235 6.8272 2.00000
|
|
236 6.8272 2.00000
|
|
237 6.8938 2.00000
|
|
238 6.8938 2.00000
|
|
239 6.9567 2.00000
|
|
240 6.9567 2.00000
|
|
241 6.9589 2.00000
|
|
242 7.2245 2.00000
|
|
243 7.2245 2.00000
|
|
244 7.2494 2.00000
|
|
245 7.2494 2.00000
|
|
246 7.3551 2.00000
|
|
247 7.3552 2.00000
|
|
248 7.4953 2.00000
|
|
249 7.4956 2.00000
|
|
250 7.5316 2.00000
|
|
251 7.5316 2.00000
|
|
252 7.5579 2.00000
|
|
253 7.5579 2.00000
|
|
254 8.0292 2.00000
|
|
255 8.0808 2.00000
|
|
256 8.0822 2.00000
|
|
257 10.2983 0.00000
|
|
258 10.2991 0.00000
|
|
259 10.2991 0.00000
|
|
260 10.4230 0.00000
|
|
261 10.4252 0.00000
|
|
262 10.4252 0.00000
|
|
263 11.7211 0.00000
|
|
264 11.7211 0.00000
|
|
265 11.7566 0.00000
|
|
266 11.7566 0.00000
|
|
267 11.8388 0.00000
|
|
268 11.8388 0.00000
|
|
269 12.0012 0.00000
|
|
270 12.0012 0.00000
|
|
271 12.0012 0.00000
|
|
272 12.0012 0.00000
|
|
273 12.1681 0.00000
|
|
274 12.1681 0.00000
|
|
275 12.2714 0.00000
|
|
276 12.2714 0.00000
|
|
277 12.2725 0.00000
|
|
278 12.3166 0.00000
|
|
279 12.3166 0.00000
|
|
280 12.3166 0.00000
|
|
281 12.3166 0.00000
|
|
282 12.3527 0.00000
|
|
283 12.3527 0.00000
|
|
284 12.5716 0.00000
|
|
285 12.5717 0.00000
|
|
286 12.7651 0.00000
|
|
287 12.7660 0.00000
|
|
288 12.7660 0.00000
|
|
289 12.8781 0.00000
|
|
290 12.8781 0.00000
|
|
291 12.9692 0.00000
|
|
292 12.9692 0.00000
|
|
293 13.0856 0.00000
|
|
294 13.1087 0.00000
|
|
295 13.1087 0.00000
|
|
296 13.1785 0.00000
|
|
297 13.1785 0.00000
|
|
298 13.3081 0.00000
|
|
299 13.3081 0.00000
|
|
300 13.3081 0.00000
|
|
301 13.3081 0.00000
|
|
302 13.3336 0.00000
|
|
303 13.3343 0.00000
|
|
304 13.3343 0.00000
|
|
305 13.5742 0.00000
|
|
306 13.5742 0.00000
|
|
307 13.6647 0.00000
|
|
308 13.6654 0.00000
|
|
309 13.6654 0.00000
|
|
310 13.6962 0.00000
|
|
311 13.6962 0.00000
|
|
312 13.8283 0.00000
|
|
313 13.8287 0.00000
|
|
314 13.8287 0.00000
|
|
315 13.8831 0.00000
|
|
316 13.8831 0.00000
|
|
317 13.8831 0.00000
|
|
318 13.8831 0.00000
|
|
319 14.1642 0.00000
|
|
320 14.1642 0.00000
|
|
321 14.2524 0.00000
|
|
322 14.2763 0.00000
|
|
323 14.2763 0.00000
|
|
324 14.2998 0.00000
|
|
325 14.3979 0.00000
|
|
326 14.3979 0.00000
|
|
327 14.4526 0.00000
|
|
328 14.4526 0.00000
|
|
329 14.7124 0.00000
|
|
330 14.7124 0.00000
|
|
331 14.7124 0.00000
|
|
332 14.7124 0.00000
|
|
333 14.7141 0.00000
|
|
334 14.7141 0.00000
|
|
335 14.7708 0.00000
|
|
336 14.7708 0.00000
|
|
|
|
k-point 2 : 0.3333 0.0000 0.0000
|
|
band No. band energies occupation
|
|
1 -7.2476 2.00000
|
|
2 -6.9796 2.00000
|
|
3 -6.1931 2.00000
|
|
4 -6.1931 2.00000
|
|
5 -6.0821 2.00000
|
|
6 -6.0457 2.00000
|
|
7 -5.9371 2.00000
|
|
8 -5.9371 2.00000
|
|
9 -5.9371 2.00000
|
|
10 -5.8238 2.00000
|
|
11 -5.7860 2.00000
|
|
12 -5.1949 2.00000
|
|
13 -5.0739 2.00000
|
|
14 -5.0739 2.00000
|
|
15 -5.0305 2.00000
|
|
16 -5.0305 2.00000
|
|
17 -4.9691 2.00000
|
|
18 -4.9691 2.00000
|
|
19 -4.8330 2.00000
|
|
20 -4.8330 2.00000
|
|
21 -4.8330 2.00000
|
|
22 -4.7875 2.00000
|
|
23 -4.7875 2.00000
|
|
24 -4.7875 2.00000
|
|
25 -4.3478 2.00000
|
|
26 -4.3478 2.00000
|
|
27 -4.1528 2.00000
|
|
28 -4.0991 2.00000
|
|
29 -3.9670 2.00000
|
|
30 -3.9670 2.00000
|
|
31 -3.9040 2.00000
|
|
32 -3.9040 2.00000
|
|
33 -3.8737 2.00000
|
|
34 -3.7298 2.00000
|
|
35 -3.6458 2.00000
|
|
36 -3.5251 2.00000
|
|
37 -3.5251 2.00000
|
|
38 -3.5077 2.00000
|
|
39 -3.5068 2.00000
|
|
40 -3.4099 2.00000
|
|
41 -3.4099 2.00000
|
|
42 -3.3512 2.00000
|
|
43 -3.1623 2.00000
|
|
44 -3.1131 2.00000
|
|
45 -2.9515 2.00000
|
|
46 -2.9148 2.00000
|
|
47 -2.8975 2.00000
|
|
48 -2.8975 2.00000
|
|
49 -2.8741 2.00000
|
|
50 -2.8105 2.00000
|
|
51 -2.7184 2.00000
|
|
52 -2.7183 2.00000
|
|
53 -2.7183 2.00000
|
|
54 -2.7082 2.00000
|
|
55 -2.7075 2.00000
|
|
56 -2.6241 2.00000
|
|
57 -2.4166 2.00000
|
|
58 -2.3757 2.00000
|
|
59 -2.3595 2.00000
|
|
60 -2.3380 2.00000
|
|
61 -2.3380 2.00000
|
|
62 -2.3057 2.00000
|
|
63 -2.2829 2.00000
|
|
64 -2.2829 2.00000
|
|
65 -0.4020 2.00000
|
|
66 -0.3410 2.00000
|
|
67 -0.1604 2.00000
|
|
68 -0.1105 2.00000
|
|
69 -0.0929 2.00000
|
|
70 -0.0929 2.00000
|
|
71 -0.0466 2.00000
|
|
72 0.1809 2.00000
|
|
73 0.2261 2.00000
|
|
74 0.2261 2.00000
|
|
75 0.4193 2.00000
|
|
76 0.4336 2.00000
|
|
77 0.4886 2.00000
|
|
78 0.4886 2.00000
|
|
79 0.5512 2.00000
|
|
80 0.5512 2.00000
|
|
81 0.6722 2.00000
|
|
82 0.6722 2.00000
|
|
83 0.6723 2.00000
|
|
84 0.8111 2.00000
|
|
85 0.8324 2.00000
|
|
86 0.8330 2.00000
|
|
87 0.9335 2.00000
|
|
88 0.9335 2.00000
|
|
89 0.9692 2.00000
|
|
90 0.9722 2.00000
|
|
91 0.9722 2.00000
|
|
92 1.0315 2.00000
|
|
93 1.1454 2.00000
|
|
94 1.3469 2.00000
|
|
95 1.3471 2.00000
|
|
96 1.3471 2.00000
|
|
97 1.5096 2.00000
|
|
98 1.5168 2.00000
|
|
99 1.6676 2.00000
|
|
100 1.7992 2.00000
|
|
101 1.9016 2.00000
|
|
102 1.9446 2.00000
|
|
103 1.9585 2.00000
|
|
104 1.9993 2.00000
|
|
105 2.0404 2.00000
|
|
106 2.0405 2.00000
|
|
107 2.2204 2.00000
|
|
108 2.4082 2.00000
|
|
109 2.4356 2.00000
|
|
110 2.4356 2.00000
|
|
111 2.5271 2.00000
|
|
112 2.6491 2.00000
|
|
113 2.6491 2.00000
|
|
114 2.6494 2.00000
|
|
115 2.8152 2.00000
|
|
116 2.8152 2.00000
|
|
117 2.8281 2.00000
|
|
118 2.8281 2.00000
|
|
119 2.8928 2.00000
|
|
120 2.8928 2.00000
|
|
121 2.8930 2.00000
|
|
122 2.8947 2.00000
|
|
123 2.8947 2.00000
|
|
124 3.0515 2.00000
|
|
125 3.0515 2.00000
|
|
126 3.0544 2.00000
|
|
127 3.1069 2.00000
|
|
128 3.1147 2.00000
|
|
129 3.1294 2.00000
|
|
130 3.1294 2.00000
|
|
131 3.2647 2.00000
|
|
132 3.4236 2.00000
|
|
133 3.4236 2.00000
|
|
134 3.4242 2.00000
|
|
135 3.6592 2.00000
|
|
136 3.7308 2.00000
|
|
137 3.7328 2.00000
|
|
138 3.7402 2.00000
|
|
139 3.7458 2.00000
|
|
140 3.7686 2.00000
|
|
141 3.7812 2.00000
|
|
142 3.8004 2.00000
|
|
143 3.8164 2.00000
|
|
144 3.8504 2.00000
|
|
145 3.9425 2.00000
|
|
146 4.1182 2.00000
|
|
147 4.1523 2.00000
|
|
148 4.1529 2.00000
|
|
149 4.1529 2.00000
|
|
150 4.1905 2.00000
|
|
151 4.2416 2.00000
|
|
152 4.2567 2.00000
|
|
153 4.3371 2.00000
|
|
154 4.3863 2.00000
|
|
155 4.3863 2.00000
|
|
156 4.5493 2.00000
|
|
157 4.5493 2.00000
|
|
158 4.6370 2.00000
|
|
159 4.6370 2.00000
|
|
160 4.7020 2.00000
|
|
161 4.7020 2.00000
|
|
162 4.7027 2.00000
|
|
163 4.7658 2.00000
|
|
164 4.7658 2.00000
|
|
165 4.7888 2.00000
|
|
166 4.7888 2.00000
|
|
167 4.9090 2.00000
|
|
168 5.0546 2.00000
|
|
169 5.0546 2.00000
|
|
170 5.1085 2.00000
|
|
171 5.1802 2.00000
|
|
172 5.2022 2.00000
|
|
173 5.2050 2.00000
|
|
174 5.2050 2.00000
|
|
175 5.2054 2.00000
|
|
176 5.2054 2.00000
|
|
177 5.2316 2.00000
|
|
178 5.2318 2.00000
|
|
179 5.2318 2.00000
|
|
180 5.2324 2.00000
|
|
181 5.2324 2.00000
|
|
182 5.3032 2.00000
|
|
183 5.3032 2.00000
|
|
184 5.3043 2.00000
|
|
185 5.3170 2.00000
|
|
186 5.3904 2.00000
|
|
187 5.3933 2.00000
|
|
188 5.4438 2.00000
|
|
189 5.5210 2.00000
|
|
190 5.5266 2.00000
|
|
191 5.5266 2.00000
|
|
192 5.5535 2.00000
|
|
193 5.5535 2.00000
|
|
194 5.5943 2.00000
|
|
195 5.5943 2.00000
|
|
196 5.5962 2.00000
|
|
197 5.6334 2.00000
|
|
198 5.6334 2.00000
|
|
199 5.6467 2.00000
|
|
200 5.6467 2.00000
|
|
201 5.7320 2.00000
|
|
202 5.8015 2.00000
|
|
203 5.8687 2.00000
|
|
204 5.8826 2.00000
|
|
205 5.8826 2.00000
|
|
206 5.9378 2.00000
|
|
207 5.9378 2.00000
|
|
208 5.9677 2.00000
|
|
209 5.9677 2.00000
|
|
210 6.0049 2.00000
|
|
211 6.0049 2.00000
|
|
212 6.0056 2.00000
|
|
213 6.0915 2.00000
|
|
214 6.1696 2.00000
|
|
215 6.1697 2.00000
|
|
216 6.2406 2.00000
|
|
217 6.2571 2.00000
|
|
218 6.2571 2.00000
|
|
219 6.3395 2.00000
|
|
220 6.3924 2.00000
|
|
221 6.4140 2.00000
|
|
222 6.4303 2.00000
|
|
223 6.4570 2.00000
|
|
224 6.4741 2.00000
|
|
225 6.4741 2.00000
|
|
226 6.5180 2.00000
|
|
227 6.5183 2.00000
|
|
228 6.5183 2.00000
|
|
229 6.5262 2.00000
|
|
230 6.5270 2.00000
|
|
231 6.5270 2.00000
|
|
232 6.5574 2.00000
|
|
233 6.5976 2.00000
|
|
234 6.6669 2.00000
|
|
235 6.6970 2.00000
|
|
236 6.6970 2.00000
|
|
237 6.8370 2.00000
|
|
238 6.8810 2.00000
|
|
239 6.8811 2.00000
|
|
240 6.9820 2.00000
|
|
241 7.1218 2.00000
|
|
242 7.1513 2.00000
|
|
243 7.1514 2.00000
|
|
244 7.1514 2.00000
|
|
245 7.1690 2.00000
|
|
246 7.1690 2.00000
|
|
247 7.2154 2.00000
|
|
248 7.2826 2.00000
|
|
249 7.2826 2.00000
|
|
250 7.3056 2.00000
|
|
251 7.3241 2.00000
|
|
252 7.7397 2.00000
|
|
253 7.7733 2.00000
|
|
254 7.8155 2.00000
|
|
255 7.9707 2.00000
|
|
256 8.0198 2.00000
|
|
257 10.5347 0.00000
|
|
258 10.5347 0.00000
|
|
259 10.6244 0.00000
|
|
260 10.6917 0.00000
|
|
261 10.6917 0.00000
|
|
262 11.0098 0.00000
|
|
263 11.1591 0.00000
|
|
264 11.1591 0.00000
|
|
265 11.2099 0.00000
|
|
266 11.3976 0.00000
|
|
267 11.3976 0.00000
|
|
268 11.8042 0.00000
|
|
269 12.0381 0.00000
|
|
270 12.0470 0.00000
|
|
271 12.0490 0.00000
|
|
272 12.0655 0.00000
|
|
273 12.2236 0.00000
|
|
274 12.3399 0.00000
|
|
275 12.3399 0.00000
|
|
276 12.4334 0.00000
|
|
277 12.4334 0.00000
|
|
278 12.6238 0.00000
|
|
279 12.6238 0.00000
|
|
280 12.7500 0.00000
|
|
281 12.7500 0.00000
|
|
282 12.7509 0.00000
|
|
283 12.7884 0.00000
|
|
284 12.8636 0.00000
|
|
285 12.8735 0.00000
|
|
286 12.9042 0.00000
|
|
287 12.9042 0.00000
|
|
288 12.9695 0.00000
|
|
289 12.9717 0.00000
|
|
290 12.9717 0.00000
|
|
291 12.9854 0.00000
|
|
292 13.0001 0.00000
|
|
293 13.0468 0.00000
|
|
294 13.0468 0.00000
|
|
295 13.0871 0.00000
|
|
296 13.2093 0.00000
|
|
297 13.3496 0.00000
|
|
298 13.3496 0.00000
|
|
299 13.3555 0.00000
|
|
300 13.3716 0.00000
|
|
301 13.3716 0.00000
|
|
302 13.4058 0.00000
|
|
303 13.4572 0.00000
|
|
304 13.4573 0.00000
|
|
305 13.5103 0.00000
|
|
306 13.5103 0.00000
|
|
307 13.6372 0.00000
|
|
308 13.6391 0.00000
|
|
309 13.6455 0.00000
|
|
310 13.6611 0.00000
|
|
311 13.6667 0.00000
|
|
312 13.6913 0.00000
|
|
313 13.7674 0.00000
|
|
314 13.7842 0.00000
|
|
315 13.7842 0.00000
|
|
316 13.9448 0.00000
|
|
317 14.0681 0.00000
|
|
318 14.0681 0.00000
|
|
319 14.0688 0.00000
|
|
320 14.0688 0.00000
|
|
321 14.0997 0.00000
|
|
322 14.1535 0.00000
|
|
323 14.1783 0.00000
|
|
324 14.2770 0.00000
|
|
325 14.2949 0.00000
|
|
326 14.3069 0.00000
|
|
327 14.3667 0.00000
|
|
328 14.3667 0.00000
|
|
329 14.3674 0.00000
|
|
330 14.4113 0.00000
|
|
331 14.4515 0.00000
|
|
332 14.6502 0.00000
|
|
333 14.7178 0.00000
|
|
334 14.7180 0.00000
|
|
335 14.8267 0.00000
|
|
336 14.8743 0.00000
|
|
|
|
k-point 3 : 0.0000 0.3333 0.0000
|
|
band No. band energies occupation
|
|
1 -7.2176 2.00000
|
|
2 -6.8614 2.00000
|
|
3 -6.4233 2.00000
|
|
4 -6.4233 2.00000
|
|
5 -6.0797 2.00000
|
|
6 -6.0797 2.00000
|
|
7 -6.0533 2.00000
|
|
8 -6.0167 2.00000
|
|
9 -5.7103 2.00000
|
|
10 -5.6717 2.00000
|
|
11 -5.4974 2.00000
|
|
12 -5.2919 2.00000
|
|
13 -5.2919 2.00000
|
|
14 -5.2503 2.00000
|
|
15 -5.2503 2.00000
|
|
16 -4.9675 2.00000
|
|
17 -4.9675 2.00000
|
|
18 -4.9229 2.00000
|
|
19 -4.9229 2.00000
|
|
20 -4.7772 2.00000
|
|
21 -4.7772 2.00000
|
|
22 -4.5891 2.00000
|
|
23 -4.4314 2.00000
|
|
24 -4.3790 2.00000
|
|
25 -4.2799 2.00000
|
|
26 -4.2799 2.00000
|
|
27 -4.0894 2.00000
|
|
28 -4.0894 2.00000
|
|
29 -3.9203 2.00000
|
|
30 -3.9203 2.00000
|
|
31 -3.7884 2.00000
|
|
32 -3.7884 2.00000
|
|
33 -3.7291 2.00000
|
|
34 -3.7291 2.00000
|
|
35 -3.7046 2.00000
|
|
36 -3.6814 2.00000
|
|
37 -3.5927 2.00000
|
|
38 -3.4108 2.00000
|
|
39 -3.4108 2.00000
|
|
40 -3.4105 2.00000
|
|
41 -3.3847 2.00000
|
|
42 -3.3847 2.00000
|
|
43 -3.3319 2.00000
|
|
44 -3.3319 2.00000
|
|
45 -3.2301 2.00000
|
|
46 -3.2301 2.00000
|
|
47 -3.1247 2.00000
|
|
48 -3.1247 2.00000
|
|
49 -3.0673 2.00000
|
|
50 -3.0673 2.00000
|
|
51 -3.0564 2.00000
|
|
52 -3.0564 2.00000
|
|
53 -2.8197 2.00000
|
|
54 -2.8197 2.00000
|
|
55 -2.4772 2.00000
|
|
56 -2.3682 2.00000
|
|
57 -2.3682 2.00000
|
|
58 -2.3051 2.00000
|
|
59 -2.2104 2.00000
|
|
60 -2.2104 2.00000
|
|
61 -2.2102 2.00000
|
|
62 -2.2102 2.00000
|
|
63 -2.1758 2.00000
|
|
64 -2.1758 2.00000
|
|
65 -0.3748 2.00000
|
|
66 -0.1947 2.00000
|
|
67 -0.1947 2.00000
|
|
68 -0.0561 2.00000
|
|
69 0.0778 2.00000
|
|
70 0.1056 2.00000
|
|
71 0.1056 2.00000
|
|
72 0.3114 2.00000
|
|
73 0.3114 2.00000
|
|
74 0.3585 2.00000
|
|
75 0.3585 2.00000
|
|
76 0.4299 2.00000
|
|
77 0.5340 2.00000
|
|
78 0.5340 2.00000
|
|
79 0.5603 2.00000
|
|
80 0.5603 2.00000
|
|
81 0.6519 2.00000
|
|
82 0.6519 2.00000
|
|
83 0.7327 2.00000
|
|
84 0.8665 2.00000
|
|
85 0.8665 2.00000
|
|
86 0.9489 2.00000
|
|
87 0.9489 2.00000
|
|
88 0.9650 2.00000
|
|
89 1.0118 2.00000
|
|
90 1.0118 2.00000
|
|
91 1.0986 2.00000
|
|
92 1.0986 2.00000
|
|
93 1.1472 2.00000
|
|
94 1.1472 2.00000
|
|
95 1.2038 2.00000
|
|
96 1.2038 2.00000
|
|
97 1.4568 2.00000
|
|
98 1.5647 2.00000
|
|
99 1.5647 2.00000
|
|
100 1.8047 2.00000
|
|
101 1.8047 2.00000
|
|
102 1.8875 2.00000
|
|
103 1.9235 2.00000
|
|
104 1.9235 2.00000
|
|
105 2.1951 2.00000
|
|
106 2.1951 2.00000
|
|
107 2.3110 2.00000
|
|
108 2.4453 2.00000
|
|
109 2.4591 2.00000
|
|
110 2.4591 2.00000
|
|
111 2.5144 2.00000
|
|
112 2.5144 2.00000
|
|
113 2.5948 2.00000
|
|
114 2.5948 2.00000
|
|
115 2.6415 2.00000
|
|
116 2.7276 2.00000
|
|
117 2.7276 2.00000
|
|
118 2.7287 2.00000
|
|
119 2.7287 2.00000
|
|
120 2.8490 2.00000
|
|
121 2.8490 2.00000
|
|
122 2.8669 2.00000
|
|
123 2.8669 2.00000
|
|
124 3.0483 2.00000
|
|
125 3.0483 2.00000
|
|
126 3.1473 2.00000
|
|
127 3.1473 2.00000
|
|
128 3.1880 2.00000
|
|
129 3.1880 2.00000
|
|
130 3.4084 2.00000
|
|
131 3.4084 2.00000
|
|
132 3.4319 2.00000
|
|
133 3.4319 2.00000
|
|
134 3.4342 2.00000
|
|
135 3.4342 2.00000
|
|
136 3.4928 2.00000
|
|
137 3.4928 2.00000
|
|
138 3.5875 2.00000
|
|
139 3.7220 2.00000
|
|
140 3.7480 2.00000
|
|
141 3.7863 2.00000
|
|
142 3.7867 2.00000
|
|
143 3.7867 2.00000
|
|
144 3.7894 2.00000
|
|
145 3.8534 2.00000
|
|
146 3.8534 2.00000
|
|
147 3.8943 2.00000
|
|
148 3.8943 2.00000
|
|
149 4.0352 2.00000
|
|
150 4.0352 2.00000
|
|
151 4.1266 2.00000
|
|
152 4.1266 2.00000
|
|
153 4.3865 2.00000
|
|
154 4.3865 2.00000
|
|
155 4.4160 2.00000
|
|
156 4.4160 2.00000
|
|
157 4.4927 2.00000
|
|
158 4.4927 2.00000
|
|
159 4.5848 2.00000
|
|
160 4.6460 2.00000
|
|
161 4.6460 2.00000
|
|
162 4.7520 2.00000
|
|
163 4.7520 2.00000
|
|
164 4.7982 2.00000
|
|
165 4.9383 2.00000
|
|
166 4.9799 2.00000
|
|
167 4.9832 2.00000
|
|
168 4.9832 2.00000
|
|
169 5.0096 2.00000
|
|
170 5.0096 2.00000
|
|
171 5.1203 2.00000
|
|
172 5.1203 2.00000
|
|
173 5.1302 2.00000
|
|
174 5.1302 2.00000
|
|
175 5.2148 2.00000
|
|
176 5.2500 2.00000
|
|
177 5.2500 2.00000
|
|
178 5.3324 2.00000
|
|
179 5.3324 2.00000
|
|
180 5.3559 2.00000
|
|
181 5.3559 2.00000
|
|
182 5.3829 2.00000
|
|
183 5.3829 2.00000
|
|
184 5.4221 2.00000
|
|
185 5.4221 2.00000
|
|
186 5.4672 2.00000
|
|
187 5.4675 2.00000
|
|
188 5.4675 2.00000
|
|
189 5.5137 2.00000
|
|
190 5.5137 2.00000
|
|
191 5.5205 2.00000
|
|
192 5.5205 2.00000
|
|
193 5.6262 2.00000
|
|
194 5.6262 2.00000
|
|
195 5.6559 2.00000
|
|
196 5.7349 2.00000
|
|
197 5.7349 2.00000
|
|
198 5.7390 2.00000
|
|
199 5.7889 2.00000
|
|
200 5.8027 2.00000
|
|
201 5.8168 2.00000
|
|
202 5.8255 2.00000
|
|
203 5.8255 2.00000
|
|
204 5.9591 2.00000
|
|
205 5.9591 2.00000
|
|
206 6.0407 2.00000
|
|
207 6.0622 2.00000
|
|
208 6.0622 2.00000
|
|
209 6.0715 2.00000
|
|
210 6.1088 2.00000
|
|
211 6.1088 2.00000
|
|
212 6.1700 2.00000
|
|
213 6.1833 2.00000
|
|
214 6.1833 2.00000
|
|
215 6.1909 2.00000
|
|
216 6.1909 2.00000
|
|
217 6.2158 2.00000
|
|
218 6.2412 2.00000
|
|
219 6.2412 2.00000
|
|
220 6.2792 2.00000
|
|
221 6.2792 2.00000
|
|
222 6.2907 2.00000
|
|
223 6.2907 2.00000
|
|
224 6.4032 2.00000
|
|
225 6.4032 2.00000
|
|
226 6.4219 2.00000
|
|
227 6.4219 2.00000
|
|
228 6.4892 2.00000
|
|
229 6.5222 2.00000
|
|
230 6.5222 2.00000
|
|
231 6.5385 2.00000
|
|
232 6.5385 2.00000
|
|
233 6.5474 2.00000
|
|
234 6.6653 2.00000
|
|
235 6.7175 2.00000
|
|
236 6.8122 2.00000
|
|
237 6.8586 2.00000
|
|
238 6.9194 2.00000
|
|
239 6.9571 2.00000
|
|
240 7.0314 2.00000
|
|
241 7.1337 2.00000
|
|
242 7.1337 2.00000
|
|
243 7.2190 2.00000
|
|
244 7.2375 2.00000
|
|
245 7.3235 2.00000
|
|
246 7.3513 2.00000
|
|
247 7.3513 2.00000
|
|
248 7.3937 2.00000
|
|
249 7.3937 2.00000
|
|
250 7.5150 2.00000
|
|
251 7.5150 2.00000
|
|
252 7.6216 2.00000
|
|
253 7.6957 2.00000
|
|
254 7.8320 2.00000
|
|
255 7.9480 2.00000
|
|
256 8.0282 2.00000
|
|
257 10.5358 0.00000
|
|
258 10.6230 0.00000
|
|
259 10.6878 0.00000
|
|
260 10.6878 0.00000
|
|
261 11.0557 0.00000
|
|
262 11.0557 0.00000
|
|
263 11.0641 0.00000
|
|
264 11.3115 0.00000
|
|
265 11.3787 0.00000
|
|
266 11.3787 0.00000
|
|
267 11.6918 0.00000
|
|
268 11.6918 0.00000
|
|
269 11.7672 0.00000
|
|
270 11.7672 0.00000
|
|
271 11.8114 0.00000
|
|
272 11.8114 0.00000
|
|
273 12.1547 0.00000
|
|
274 12.1547 0.00000
|
|
275 12.2058 0.00000
|
|
276 12.2058 0.00000
|
|
277 12.2060 0.00000
|
|
278 12.2060 0.00000
|
|
279 12.3087 0.00000
|
|
280 12.3879 0.00000
|
|
281 12.3879 0.00000
|
|
282 12.5867 0.00000
|
|
283 12.7219 0.00000
|
|
284 12.7219 0.00000
|
|
285 12.7322 0.00000
|
|
286 12.7322 0.00000
|
|
287 12.8148 0.00000
|
|
288 12.8285 0.00000
|
|
289 12.8285 0.00000
|
|
290 12.8635 0.00000
|
|
291 12.8635 0.00000
|
|
292 12.8708 0.00000
|
|
293 12.8708 0.00000
|
|
294 12.9103 0.00000
|
|
295 12.9103 0.00000
|
|
296 13.0828 0.00000
|
|
297 13.0828 0.00000
|
|
298 13.1099 0.00000
|
|
299 13.1334 0.00000
|
|
300 13.1334 0.00000
|
|
301 13.3241 0.00000
|
|
302 13.3810 0.00000
|
|
303 13.3810 0.00000
|
|
304 13.4337 0.00000
|
|
305 13.4956 0.00000
|
|
306 13.5202 0.00000
|
|
307 13.5202 0.00000
|
|
308 13.5432 0.00000
|
|
309 13.7669 0.00000
|
|
310 13.8736 0.00000
|
|
311 13.9411 0.00000
|
|
312 13.9411 0.00000
|
|
313 13.9714 0.00000
|
|
314 13.9714 0.00000
|
|
315 13.9733 0.00000
|
|
316 14.0599 0.00000
|
|
317 14.0599 0.00000
|
|
318 14.0970 0.00000
|
|
319 14.0970 0.00000
|
|
320 14.2004 0.00000
|
|
321 14.2312 0.00000
|
|
322 14.3335 0.00000
|
|
323 14.3335 0.00000
|
|
324 14.3984 0.00000
|
|
325 14.3984 0.00000
|
|
326 14.4825 0.00000
|
|
327 14.5869 0.00000
|
|
328 14.5869 0.00000
|
|
329 14.6170 0.00000
|
|
330 14.6170 0.00000
|
|
331 14.6403 0.00000
|
|
332 14.6404 0.00000
|
|
333 14.6811 0.00000
|
|
334 14.6817 0.00000
|
|
335 14.8160 0.00000
|
|
336 14.8900 0.00000
|
|
|
|
k-point 4 : 0.3333 0.3333 0.0000
|
|
band No. band energies occupation
|
|
1 -7.1282 2.00000
|
|
2 -6.8614 2.00000
|
|
3 -6.7730 2.00000
|
|
4 -6.5101 2.00000
|
|
5 -5.9669 2.00000
|
|
6 -5.9298 2.00000
|
|
7 -5.8260 2.00000
|
|
8 -5.7103 2.00000
|
|
9 -5.6717 2.00000
|
|
10 -5.6255 2.00000
|
|
11 -5.5864 2.00000
|
|
12 -5.4975 2.00000
|
|
13 -5.4144 2.00000
|
|
14 -5.3743 2.00000
|
|
15 -5.3334 2.00000
|
|
16 -5.1694 2.00000
|
|
17 -5.0936 2.00000
|
|
18 -4.7993 2.00000
|
|
19 -4.7305 2.00000
|
|
20 -4.6834 2.00000
|
|
21 -4.5103 2.00000
|
|
22 -4.4314 2.00000
|
|
23 -4.3790 2.00000
|
|
24 -4.3546 2.00000
|
|
25 -4.3018 2.00000
|
|
26 -4.2799 2.00000
|
|
27 -4.2798 2.00000
|
|
28 -4.1313 2.00000
|
|
29 -4.0767 2.00000
|
|
30 -4.0682 2.00000
|
|
31 -4.0108 2.00000
|
|
32 -3.8404 2.00000
|
|
33 -3.8344 2.00000
|
|
34 -3.7618 2.00000
|
|
35 -3.6297 2.00000
|
|
36 -3.6111 2.00000
|
|
37 -3.5457 2.00000
|
|
38 -3.5248 2.00000
|
|
39 -3.5135 2.00000
|
|
40 -3.4107 2.00000
|
|
41 -3.4106 2.00000
|
|
42 -3.4105 2.00000
|
|
43 -3.3392 2.00000
|
|
44 -3.3318 2.00000
|
|
45 -3.3317 2.00000
|
|
46 -3.2708 2.00000
|
|
47 -3.1327 2.00000
|
|
48 -3.0724 2.00000
|
|
49 -3.0317 2.00000
|
|
50 -2.9168 2.00000
|
|
51 -2.8720 2.00000
|
|
52 -2.8270 2.00000
|
|
53 -2.6517 2.00000
|
|
54 -2.4773 2.00000
|
|
55 -2.4281 2.00000
|
|
56 -2.3807 2.00000
|
|
57 -2.3665 2.00000
|
|
58 -2.3612 2.00000
|
|
59 -2.3014 2.00000
|
|
60 -2.2914 2.00000
|
|
61 -2.2855 2.00000
|
|
62 -2.2742 2.00000
|
|
63 -2.2103 2.00000
|
|
64 -2.2102 2.00000
|
|
65 -0.2936 2.00000
|
|
66 -0.2049 2.00000
|
|
67 -0.0561 2.00000
|
|
68 0.0211 2.00000
|
|
69 0.0805 2.00000
|
|
70 0.0880 2.00000
|
|
71 0.1528 2.00000
|
|
72 0.2431 2.00000
|
|
73 0.3017 2.00000
|
|
74 0.3053 2.00000
|
|
75 0.3574 2.00000
|
|
76 0.3586 2.00000
|
|
77 0.3704 2.00000
|
|
78 0.4910 2.00000
|
|
79 0.6160 2.00000
|
|
80 0.6516 2.00000
|
|
81 0.6518 2.00000
|
|
82 0.6889 2.00000
|
|
83 0.7129 2.00000
|
|
84 0.7332 2.00000
|
|
85 0.7792 2.00000
|
|
86 0.7883 2.00000
|
|
87 0.9231 2.00000
|
|
88 1.0204 2.00000
|
|
89 1.1106 2.00000
|
|
90 1.1464 2.00000
|
|
91 1.1466 2.00000
|
|
92 1.1722 2.00000
|
|
93 1.2012 2.00000
|
|
94 1.2593 2.00000
|
|
95 1.3452 2.00000
|
|
96 1.4567 2.00000
|
|
97 1.4968 2.00000
|
|
98 1.5308 2.00000
|
|
99 1.5981 2.00000
|
|
100 1.6213 2.00000
|
|
101 1.6312 2.00000
|
|
102 1.7225 2.00000
|
|
103 1.8871 2.00000
|
|
104 1.8880 2.00000
|
|
105 1.9057 2.00000
|
|
106 2.1290 2.00000
|
|
107 2.1950 2.00000
|
|
108 2.1953 2.00000
|
|
109 2.3071 2.00000
|
|
110 2.3733 2.00000
|
|
111 2.4455 2.00000
|
|
112 2.4709 2.00000
|
|
113 2.4773 2.00000
|
|
114 2.4844 2.00000
|
|
115 2.5351 2.00000
|
|
116 2.5390 2.00000
|
|
117 2.5691 2.00000
|
|
118 2.6408 2.00000
|
|
119 2.6954 2.00000
|
|
120 2.7038 2.00000
|
|
121 2.8495 2.00000
|
|
122 2.8497 2.00000
|
|
123 2.8833 2.00000
|
|
124 2.9681 2.00000
|
|
125 3.0557 2.00000
|
|
126 3.0937 2.00000
|
|
127 3.2375 2.00000
|
|
128 3.4006 2.00000
|
|
129 3.4317 2.00000
|
|
130 3.4321 2.00000
|
|
131 3.4811 2.00000
|
|
132 3.5579 2.00000
|
|
133 3.5877 2.00000
|
|
134 3.6950 2.00000
|
|
135 3.7071 2.00000
|
|
136 3.7221 2.00000
|
|
137 3.7401 2.00000
|
|
138 3.7439 2.00000
|
|
139 3.7627 2.00000
|
|
140 3.7652 2.00000
|
|
141 3.7751 2.00000
|
|
142 3.7864 2.00000
|
|
143 3.8085 2.00000
|
|
144 3.8500 2.00000
|
|
145 3.8939 2.00000
|
|
146 3.8951 2.00000
|
|
147 3.9388 2.00000
|
|
148 3.9757 2.00000
|
|
149 4.0019 2.00000
|
|
150 4.0678 2.00000
|
|
151 4.2420 2.00000
|
|
152 4.3612 2.00000
|
|
153 4.3778 2.00000
|
|
154 4.4167 2.00000
|
|
155 4.4170 2.00000
|
|
156 4.4952 2.00000
|
|
157 4.5632 2.00000
|
|
158 4.6243 2.00000
|
|
159 4.6530 2.00000
|
|
160 4.6559 2.00000
|
|
161 4.6999 2.00000
|
|
162 4.7698 2.00000
|
|
163 4.7986 2.00000
|
|
164 4.8769 2.00000
|
|
165 4.9484 2.00000
|
|
166 4.9519 2.00000
|
|
167 4.9775 2.00000
|
|
168 4.9784 2.00000
|
|
169 5.0122 2.00000
|
|
170 5.0169 2.00000
|
|
171 5.0629 2.00000
|
|
172 5.0987 2.00000
|
|
173 5.1089 2.00000
|
|
174 5.1339 2.00000
|
|
175 5.1480 2.00000
|
|
176 5.2031 2.00000
|
|
177 5.2160 2.00000
|
|
178 5.2486 2.00000
|
|
179 5.2486 2.00000
|
|
180 5.2494 2.00000
|
|
181 5.3908 2.00000
|
|
182 5.3987 2.00000
|
|
183 5.4243 2.00000
|
|
184 5.4269 2.00000
|
|
185 5.4493 2.00000
|
|
186 5.4527 2.00000
|
|
187 5.4540 2.00000
|
|
188 5.4647 2.00000
|
|
189 5.5455 2.00000
|
|
190 5.6265 2.00000
|
|
191 5.6270 2.00000
|
|
192 5.6385 2.00000
|
|
193 5.6556 2.00000
|
|
194 5.7019 2.00000
|
|
195 5.7180 2.00000
|
|
196 5.7347 2.00000
|
|
197 5.7683 2.00000
|
|
198 5.8026 2.00000
|
|
199 5.8107 2.00000
|
|
200 5.8348 2.00000
|
|
201 5.8442 2.00000
|
|
202 5.8465 2.00000
|
|
203 5.8818 2.00000
|
|
204 5.8926 2.00000
|
|
205 5.9477 2.00000
|
|
206 5.9479 2.00000
|
|
207 5.9587 2.00000
|
|
208 5.9784 2.00000
|
|
209 5.9808 2.00000
|
|
210 6.0422 2.00000
|
|
211 6.0582 2.00000
|
|
212 6.0726 2.00000
|
|
213 6.1086 2.00000
|
|
214 6.1089 2.00000
|
|
215 6.1635 2.00000
|
|
216 6.1711 2.00000
|
|
217 6.1907 2.00000
|
|
218 6.1911 2.00000
|
|
219 6.2299 2.00000
|
|
220 6.2741 2.00000
|
|
221 6.2957 2.00000
|
|
222 6.3257 2.00000
|
|
223 6.3286 2.00000
|
|
224 6.3296 2.00000
|
|
225 6.3328 2.00000
|
|
226 6.4284 2.00000
|
|
227 6.4965 2.00000
|
|
228 6.5275 2.00000
|
|
229 6.5465 2.00000
|
|
230 6.5523 2.00000
|
|
231 6.5751 2.00000
|
|
232 6.5841 2.00000
|
|
233 6.5995 2.00000
|
|
234 6.6160 2.00000
|
|
235 6.7185 2.00000
|
|
236 6.7295 2.00000
|
|
237 6.7327 2.00000
|
|
238 6.8311 2.00000
|
|
239 6.8590 2.00000
|
|
240 6.9196 2.00000
|
|
241 6.9552 2.00000
|
|
242 6.9849 2.00000
|
|
243 6.9963 2.00000
|
|
244 6.9974 2.00000
|
|
245 7.0127 2.00000
|
|
246 7.1096 2.00000
|
|
247 7.2353 2.00000
|
|
248 7.3552 2.00000
|
|
249 7.4778 2.00000
|
|
250 7.5151 2.00000
|
|
251 7.5447 2.00000
|
|
252 7.6917 2.00000
|
|
253 7.6959 2.00000
|
|
254 7.8310 2.00000
|
|
255 7.8953 2.00000
|
|
256 7.9286 2.00000
|
|
257 10.7671 0.00000
|
|
258 10.8682 0.00000
|
|
259 10.8816 0.00000
|
|
260 10.9300 0.00000
|
|
261 11.0665 0.00000
|
|
262 11.1852 0.00000
|
|
263 11.3120 0.00000
|
|
264 11.3768 0.00000
|
|
265 11.3787 0.00000
|
|
266 11.4983 0.00000
|
|
267 11.5316 0.00000
|
|
268 11.5575 0.00000
|
|
269 11.5810 0.00000
|
|
270 11.6910 0.00000
|
|
271 11.7262 0.00000
|
|
272 11.9217 0.00000
|
|
273 11.9353 0.00000
|
|
274 12.0396 0.00000
|
|
275 12.1034 0.00000
|
|
276 12.2057 0.00000
|
|
277 12.2057 0.00000
|
|
278 12.2354 0.00000
|
|
279 12.2906 0.00000
|
|
280 12.4939 0.00000
|
|
281 12.5861 0.00000
|
|
282 12.6034 0.00000
|
|
283 12.7035 0.00000
|
|
284 12.7753 0.00000
|
|
285 12.8157 0.00000
|
|
286 12.8271 0.00000
|
|
287 12.8682 0.00000
|
|
288 12.8688 0.00000
|
|
289 12.9499 0.00000
|
|
290 13.0316 0.00000
|
|
291 13.0505 0.00000
|
|
292 13.0818 0.00000
|
|
293 13.1717 0.00000
|
|
294 13.1828 0.00000
|
|
295 13.2290 0.00000
|
|
296 13.2564 0.00000
|
|
297 13.3298 0.00000
|
|
298 13.3595 0.00000
|
|
299 13.4104 0.00000
|
|
300 13.4980 0.00000
|
|
301 13.5002 0.00000
|
|
302 13.5197 0.00000
|
|
303 13.5449 0.00000
|
|
304 13.5453 0.00000
|
|
305 13.5947 0.00000
|
|
306 13.6637 0.00000
|
|
307 13.6755 0.00000
|
|
308 13.7162 0.00000
|
|
309 13.7642 0.00000
|
|
310 13.7737 0.00000
|
|
311 13.7951 0.00000
|
|
312 13.8118 0.00000
|
|
313 13.8712 0.00000
|
|
314 14.0066 0.00000
|
|
315 14.0327 0.00000
|
|
316 14.0332 0.00000
|
|
317 14.0754 0.00000
|
|
318 14.0947 0.00000
|
|
319 14.0964 0.00000
|
|
320 14.1346 0.00000
|
|
321 14.1763 0.00000
|
|
322 14.2625 0.00000
|
|
323 14.2770 0.00000
|
|
324 14.2921 0.00000
|
|
325 14.3199 0.00000
|
|
326 14.3511 0.00000
|
|
327 14.3988 0.00000
|
|
328 14.4009 0.00000
|
|
329 14.4125 0.00000
|
|
330 14.4580 0.00000
|
|
331 14.5486 0.00000
|
|
332 14.5855 0.00000
|
|
333 14.5882 0.00000
|
|
334 14.6419 0.00000
|
|
335 14.6435 0.00000
|
|
336 14.8159 0.00000
|
|
|
|
k-point 5 : -0.3333 0.3333 0.0000
|
|
band No. band energies occupation
|
|
1 -7.1282 2.00000
|
|
2 -6.8614 2.00000
|
|
3 -6.7730 2.00000
|
|
4 -6.5101 2.00000
|
|
5 -5.9669 2.00000
|
|
6 -5.9298 2.00000
|
|
7 -5.8260 2.00000
|
|
8 -5.7103 2.00000
|
|
9 -5.6717 2.00000
|
|
10 -5.6255 2.00000
|
|
11 -5.5864 2.00000
|
|
12 -5.4975 2.00000
|
|
13 -5.4144 2.00000
|
|
14 -5.3743 2.00000
|
|
15 -5.3334 2.00000
|
|
16 -5.1694 2.00000
|
|
17 -5.0936 2.00000
|
|
18 -4.7993 2.00000
|
|
19 -4.7305 2.00000
|
|
20 -4.6834 2.00000
|
|
21 -4.5103 2.00000
|
|
22 -4.4314 2.00000
|
|
23 -4.3790 2.00000
|
|
24 -4.3546 2.00000
|
|
25 -4.3018 2.00000
|
|
26 -4.2799 2.00000
|
|
27 -4.2798 2.00000
|
|
28 -4.1313 2.00000
|
|
29 -4.0767 2.00000
|
|
30 -4.0682 2.00000
|
|
31 -4.0108 2.00000
|
|
32 -3.8404 2.00000
|
|
33 -3.8344 2.00000
|
|
34 -3.7618 2.00000
|
|
35 -3.6297 2.00000
|
|
36 -3.6111 2.00000
|
|
37 -3.5457 2.00000
|
|
38 -3.5248 2.00000
|
|
39 -3.5135 2.00000
|
|
40 -3.4107 2.00000
|
|
41 -3.4106 2.00000
|
|
42 -3.4105 2.00000
|
|
43 -3.3392 2.00000
|
|
44 -3.3318 2.00000
|
|
45 -3.3317 2.00000
|
|
46 -3.2708 2.00000
|
|
47 -3.1327 2.00000
|
|
48 -3.0724 2.00000
|
|
49 -3.0317 2.00000
|
|
50 -2.9168 2.00000
|
|
51 -2.8720 2.00000
|
|
52 -2.8270 2.00000
|
|
53 -2.6517 2.00000
|
|
54 -2.4773 2.00000
|
|
55 -2.4281 2.00000
|
|
56 -2.3807 2.00000
|
|
57 -2.3665 2.00000
|
|
58 -2.3612 2.00000
|
|
59 -2.3014 2.00000
|
|
60 -2.2914 2.00000
|
|
61 -2.2855 2.00000
|
|
62 -2.2742 2.00000
|
|
63 -2.2103 2.00000
|
|
64 -2.2102 2.00000
|
|
65 -0.2936 2.00000
|
|
66 -0.2049 2.00000
|
|
67 -0.0561 2.00000
|
|
68 0.0211 2.00000
|
|
69 0.0805 2.00000
|
|
70 0.0880 2.00000
|
|
71 0.1528 2.00000
|
|
72 0.2431 2.00000
|
|
73 0.3017 2.00000
|
|
74 0.3053 2.00000
|
|
75 0.3574 2.00000
|
|
76 0.3586 2.00000
|
|
77 0.3704 2.00000
|
|
78 0.4910 2.00000
|
|
79 0.6160 2.00000
|
|
80 0.6516 2.00000
|
|
81 0.6518 2.00000
|
|
82 0.6889 2.00000
|
|
83 0.7129 2.00000
|
|
84 0.7332 2.00000
|
|
85 0.7792 2.00000
|
|
86 0.7883 2.00000
|
|
87 0.9231 2.00000
|
|
88 1.0204 2.00000
|
|
89 1.1106 2.00000
|
|
90 1.1464 2.00000
|
|
91 1.1466 2.00000
|
|
92 1.1722 2.00000
|
|
93 1.2012 2.00000
|
|
94 1.2593 2.00000
|
|
95 1.3452 2.00000
|
|
96 1.4567 2.00000
|
|
97 1.4968 2.00000
|
|
98 1.5308 2.00000
|
|
99 1.5981 2.00000
|
|
100 1.6213 2.00000
|
|
101 1.6312 2.00000
|
|
102 1.7225 2.00000
|
|
103 1.8871 2.00000
|
|
104 1.8880 2.00000
|
|
105 1.9057 2.00000
|
|
106 2.1290 2.00000
|
|
107 2.1950 2.00000
|
|
108 2.1953 2.00000
|
|
109 2.3071 2.00000
|
|
110 2.3733 2.00000
|
|
111 2.4455 2.00000
|
|
112 2.4709 2.00000
|
|
113 2.4773 2.00000
|
|
114 2.4844 2.00000
|
|
115 2.5351 2.00000
|
|
116 2.5390 2.00000
|
|
117 2.5691 2.00000
|
|
118 2.6408 2.00000
|
|
119 2.6954 2.00000
|
|
120 2.7038 2.00000
|
|
121 2.8495 2.00000
|
|
122 2.8497 2.00000
|
|
123 2.8833 2.00000
|
|
124 2.9681 2.00000
|
|
125 3.0557 2.00000
|
|
126 3.0937 2.00000
|
|
127 3.2375 2.00000
|
|
128 3.4006 2.00000
|
|
129 3.4317 2.00000
|
|
130 3.4321 2.00000
|
|
131 3.4811 2.00000
|
|
132 3.5579 2.00000
|
|
133 3.5877 2.00000
|
|
134 3.6950 2.00000
|
|
135 3.7071 2.00000
|
|
136 3.7221 2.00000
|
|
137 3.7401 2.00000
|
|
138 3.7439 2.00000
|
|
139 3.7627 2.00000
|
|
140 3.7652 2.00000
|
|
141 3.7751 2.00000
|
|
142 3.7864 2.00000
|
|
143 3.8085 2.00000
|
|
144 3.8500 2.00000
|
|
145 3.8939 2.00000
|
|
146 3.8951 2.00000
|
|
147 3.9388 2.00000
|
|
148 3.9757 2.00000
|
|
149 4.0019 2.00000
|
|
150 4.0678 2.00000
|
|
151 4.2420 2.00000
|
|
152 4.3612 2.00000
|
|
153 4.3778 2.00000
|
|
154 4.4167 2.00000
|
|
155 4.4170 2.00000
|
|
156 4.4952 2.00000
|
|
157 4.5632 2.00000
|
|
158 4.6243 2.00000
|
|
159 4.6530 2.00000
|
|
160 4.6559 2.00000
|
|
161 4.6999 2.00000
|
|
162 4.7698 2.00000
|
|
163 4.7986 2.00000
|
|
164 4.8769 2.00000
|
|
165 4.9484 2.00000
|
|
166 4.9519 2.00000
|
|
167 4.9775 2.00000
|
|
168 4.9784 2.00000
|
|
169 5.0122 2.00000
|
|
170 5.0169 2.00000
|
|
171 5.0629 2.00000
|
|
172 5.0987 2.00000
|
|
173 5.1089 2.00000
|
|
174 5.1339 2.00000
|
|
175 5.1480 2.00000
|
|
176 5.2031 2.00000
|
|
177 5.2160 2.00000
|
|
178 5.2486 2.00000
|
|
179 5.2486 2.00000
|
|
180 5.2494 2.00000
|
|
181 5.3908 2.00000
|
|
182 5.3987 2.00000
|
|
183 5.4243 2.00000
|
|
184 5.4269 2.00000
|
|
185 5.4493 2.00000
|
|
186 5.4527 2.00000
|
|
187 5.4540 2.00000
|
|
188 5.4647 2.00000
|
|
189 5.5455 2.00000
|
|
190 5.6265 2.00000
|
|
191 5.6270 2.00000
|
|
192 5.6385 2.00000
|
|
193 5.6556 2.00000
|
|
194 5.7019 2.00000
|
|
195 5.7180 2.00000
|
|
196 5.7347 2.00000
|
|
197 5.7683 2.00000
|
|
198 5.8026 2.00000
|
|
199 5.8107 2.00000
|
|
200 5.8348 2.00000
|
|
201 5.8442 2.00000
|
|
202 5.8465 2.00000
|
|
203 5.8818 2.00000
|
|
204 5.8926 2.00000
|
|
205 5.9477 2.00000
|
|
206 5.9479 2.00000
|
|
207 5.9587 2.00000
|
|
208 5.9784 2.00000
|
|
209 5.9808 2.00000
|
|
210 6.0422 2.00000
|
|
211 6.0582 2.00000
|
|
212 6.0726 2.00000
|
|
213 6.1086 2.00000
|
|
214 6.1089 2.00000
|
|
215 6.1635 2.00000
|
|
216 6.1711 2.00000
|
|
217 6.1907 2.00000
|
|
218 6.1911 2.00000
|
|
219 6.2299 2.00000
|
|
220 6.2741 2.00000
|
|
221 6.2957 2.00000
|
|
222 6.3257 2.00000
|
|
223 6.3286 2.00000
|
|
224 6.3296 2.00000
|
|
225 6.3328 2.00000
|
|
226 6.4284 2.00000
|
|
227 6.4965 2.00000
|
|
228 6.5275 2.00000
|
|
229 6.5465 2.00000
|
|
230 6.5523 2.00000
|
|
231 6.5751 2.00000
|
|
232 6.5841 2.00000
|
|
233 6.5995 2.00000
|
|
234 6.6160 2.00000
|
|
235 6.7185 2.00000
|
|
236 6.7295 2.00000
|
|
237 6.7327 2.00000
|
|
238 6.8311 2.00000
|
|
239 6.8590 2.00000
|
|
240 6.9196 2.00000
|
|
241 6.9552 2.00000
|
|
242 6.9849 2.00000
|
|
243 6.9963 2.00000
|
|
244 6.9974 2.00000
|
|
245 7.0127 2.00000
|
|
246 7.1096 2.00000
|
|
247 7.2353 2.00000
|
|
248 7.3552 2.00000
|
|
249 7.4778 2.00000
|
|
250 7.5151 2.00000
|
|
251 7.5447 2.00000
|
|
252 7.6917 2.00000
|
|
253 7.6959 2.00000
|
|
254 7.8310 2.00000
|
|
255 7.8953 2.00000
|
|
256 7.9286 2.00000
|
|
257 10.7671 0.00000
|
|
258 10.8682 0.00000
|
|
259 10.8816 0.00000
|
|
260 10.9300 0.00000
|
|
261 11.0665 0.00000
|
|
262 11.1852 0.00000
|
|
263 11.3120 0.00000
|
|
264 11.3768 0.00000
|
|
265 11.3787 0.00000
|
|
266 11.4983 0.00000
|
|
267 11.5316 0.00000
|
|
268 11.5575 0.00000
|
|
269 11.5810 0.00000
|
|
270 11.6910 0.00000
|
|
271 11.7262 0.00000
|
|
272 11.9217 0.00000
|
|
273 11.9353 0.00000
|
|
274 12.0396 0.00000
|
|
275 12.1034 0.00000
|
|
276 12.2057 0.00000
|
|
277 12.2057 0.00000
|
|
278 12.2354 0.00000
|
|
279 12.2906 0.00000
|
|
280 12.4939 0.00000
|
|
281 12.5861 0.00000
|
|
282 12.6034 0.00000
|
|
283 12.7035 0.00000
|
|
284 12.7753 0.00000
|
|
285 12.8157 0.00000
|
|
286 12.8271 0.00000
|
|
287 12.8682 0.00000
|
|
288 12.8688 0.00000
|
|
289 12.9499 0.00000
|
|
290 13.0316 0.00000
|
|
291 13.0505 0.00000
|
|
292 13.0818 0.00000
|
|
293 13.1717 0.00000
|
|
294 13.1828 0.00000
|
|
295 13.2290 0.00000
|
|
296 13.2564 0.00000
|
|
297 13.3298 0.00000
|
|
298 13.3595 0.00000
|
|
299 13.4104 0.00000
|
|
300 13.4980 0.00000
|
|
301 13.5002 0.00000
|
|
302 13.5197 0.00000
|
|
303 13.5449 0.00000
|
|
304 13.5453 0.00000
|
|
305 13.5947 0.00000
|
|
306 13.6637 0.00000
|
|
307 13.6755 0.00000
|
|
308 13.7162 0.00000
|
|
309 13.7642 0.00000
|
|
310 13.7737 0.00000
|
|
311 13.7951 0.00000
|
|
312 13.8118 0.00000
|
|
313 13.8712 0.00000
|
|
314 14.0066 0.00000
|
|
315 14.0327 0.00000
|
|
316 14.0332 0.00000
|
|
317 14.0754 0.00000
|
|
318 14.0947 0.00000
|
|
319 14.0964 0.00000
|
|
320 14.1346 0.00000
|
|
321 14.1763 0.00000
|
|
322 14.2625 0.00000
|
|
323 14.2770 0.00000
|
|
324 14.2921 0.00000
|
|
325 14.3199 0.00000
|
|
326 14.3511 0.00000
|
|
327 14.3988 0.00000
|
|
328 14.4009 0.00000
|
|
329 14.4125 0.00000
|
|
330 14.4580 0.00000
|
|
331 14.5486 0.00000
|
|
332 14.5850 0.00000
|
|
333 14.5879 0.00000
|
|
334 14.6417 0.00000
|
|
335 14.6460 0.00000
|
|
336 14.8161 0.00000
|
|
|
|
k-point 6 : 0.0000 0.0000 0.3333
|
|
band No. band energies occupation
|
|
1 -7.2026 2.00000
|
|
2 -6.8023 2.00000
|
|
3 -6.4072 2.00000
|
|
4 -6.4072 2.00000
|
|
5 -6.1489 2.00000
|
|
6 -6.1484 2.00000
|
|
7 -6.0160 2.00000
|
|
8 -6.0160 2.00000
|
|
9 -5.7618 2.00000
|
|
10 -5.7608 2.00000
|
|
11 -5.3952 2.00000
|
|
12 -5.3952 2.00000
|
|
13 -5.3946 2.00000
|
|
14 -5.3946 2.00000
|
|
15 -5.2881 2.00000
|
|
16 -5.0230 2.00000
|
|
17 -5.0230 2.00000
|
|
18 -5.0217 2.00000
|
|
19 -5.0217 2.00000
|
|
20 -4.5476 2.00000
|
|
21 -4.5476 2.00000
|
|
22 -4.3404 2.00000
|
|
23 -4.3141 2.00000
|
|
24 -4.3122 2.00000
|
|
25 -4.2421 2.00000
|
|
26 -4.2421 2.00000
|
|
27 -3.9143 2.00000
|
|
28 -3.9143 2.00000
|
|
29 -3.8682 2.00000
|
|
30 -3.8682 2.00000
|
|
31 -3.8681 2.00000
|
|
32 -3.6566 2.00000
|
|
33 -3.6566 2.00000
|
|
34 -3.6544 2.00000
|
|
35 -3.6544 2.00000
|
|
36 -3.6474 2.00000
|
|
37 -3.6474 2.00000
|
|
38 -3.6423 2.00000
|
|
39 -3.6423 2.00000
|
|
40 -3.6416 2.00000
|
|
41 -3.4355 2.00000
|
|
42 -3.4338 2.00000
|
|
43 -3.2183 2.00000
|
|
44 -3.2183 2.00000
|
|
45 -3.0448 2.00000
|
|
46 -3.0448 2.00000
|
|
47 -2.9235 2.00000
|
|
48 -2.9224 2.00000
|
|
49 -2.9224 2.00000
|
|
50 -2.8685 2.00000
|
|
51 -2.8685 2.00000
|
|
52 -2.8666 2.00000
|
|
53 -2.8666 2.00000
|
|
54 -2.8190 2.00000
|
|
55 -2.8190 2.00000
|
|
56 -2.6291 2.00000
|
|
57 -2.6291 2.00000
|
|
58 -2.6019 2.00000
|
|
59 -2.6019 2.00000
|
|
60 -2.6007 2.00000
|
|
61 -2.4925 2.00000
|
|
62 -2.4925 2.00000
|
|
63 -2.3260 2.00000
|
|
64 -2.3260 2.00000
|
|
65 -0.1861 2.00000
|
|
66 -0.1830 2.00000
|
|
67 -0.1830 2.00000
|
|
68 0.0931 2.00000
|
|
69 0.0931 2.00000
|
|
70 0.0949 2.00000
|
|
71 0.2688 2.00000
|
|
72 0.4545 2.00000
|
|
73 0.4545 2.00000
|
|
74 0.6093 2.00000
|
|
75 0.6093 2.00000
|
|
76 0.7065 2.00000
|
|
77 0.7070 2.00000
|
|
78 0.7070 2.00000
|
|
79 0.7528 2.00000
|
|
80 0.7528 2.00000
|
|
81 0.8214 2.00000
|
|
82 0.8214 2.00000
|
|
83 0.8793 2.00000
|
|
84 0.8793 2.00000
|
|
85 1.0147 2.00000
|
|
86 1.0149 2.00000
|
|
87 1.0468 2.00000
|
|
88 1.0468 2.00000
|
|
89 1.0468 2.00000
|
|
90 1.0636 2.00000
|
|
91 1.0636 2.00000
|
|
92 1.0983 2.00000
|
|
93 1.0983 2.00000
|
|
94 1.1017 2.00000
|
|
95 1.1017 2.00000
|
|
96 1.2535 2.00000
|
|
97 1.2535 2.00000
|
|
98 1.4829 2.00000
|
|
99 1.4829 2.00000
|
|
100 1.5464 2.00000
|
|
101 1.5464 2.00000
|
|
102 1.5487 2.00000
|
|
103 1.5487 2.00000
|
|
104 1.8568 2.00000
|
|
105 1.9283 2.00000
|
|
106 1.9283 2.00000
|
|
107 2.1325 2.00000
|
|
108 2.1328 2.00000
|
|
109 2.2209 2.00000
|
|
110 2.2209 2.00000
|
|
111 2.4221 2.00000
|
|
112 2.4221 2.00000
|
|
113 2.4515 2.00000
|
|
114 2.4515 2.00000
|
|
115 2.4629 2.00000
|
|
116 2.4629 2.00000
|
|
117 2.7206 2.00000
|
|
118 2.7206 2.00000
|
|
119 3.1081 2.00000
|
|
120 3.1081 2.00000
|
|
121 3.1163 2.00000
|
|
122 3.1163 2.00000
|
|
123 3.1686 2.00000
|
|
124 3.1686 2.00000
|
|
125 3.2045 2.00000
|
|
126 3.2045 2.00000
|
|
127 3.2215 2.00000
|
|
128 3.2431 2.00000
|
|
129 3.2593 2.00000
|
|
130 3.2593 2.00000
|
|
131 3.2613 2.00000
|
|
132 3.2613 2.00000
|
|
133 3.3766 2.00000
|
|
134 3.3766 2.00000
|
|
135 3.8141 2.00000
|
|
136 3.8142 2.00000
|
|
137 3.8148 2.00000
|
|
138 3.8296 2.00000
|
|
139 3.8296 2.00000
|
|
140 3.8302 2.00000
|
|
141 3.8385 2.00000
|
|
142 3.9277 2.00000
|
|
143 3.9277 2.00000
|
|
144 4.1395 2.00000
|
|
145 4.1395 2.00000
|
|
146 4.1477 2.00000
|
|
147 4.1477 2.00000
|
|
148 4.1499 2.00000
|
|
149 4.1722 2.00000
|
|
150 4.2189 2.00000
|
|
151 4.2189 2.00000
|
|
152 4.2322 2.00000
|
|
153 4.2322 2.00000
|
|
154 4.3013 2.00000
|
|
155 4.3013 2.00000
|
|
156 4.3994 2.00000
|
|
157 4.3994 2.00000
|
|
158 4.4010 2.00000
|
|
159 4.4090 2.00000
|
|
160 4.4090 2.00000
|
|
161 4.5533 2.00000
|
|
162 4.5533 2.00000
|
|
163 4.6811 2.00000
|
|
164 4.6811 2.00000
|
|
165 4.6876 2.00000
|
|
166 4.6876 2.00000
|
|
167 4.6981 2.00000
|
|
168 4.6981 2.00000
|
|
169 4.8824 2.00000
|
|
170 4.9063 2.00000
|
|
171 4.9478 2.00000
|
|
172 4.9487 2.00000
|
|
173 4.9487 2.00000
|
|
174 4.9706 2.00000
|
|
175 4.9706 2.00000
|
|
176 4.9864 2.00000
|
|
177 4.9864 2.00000
|
|
178 5.0399 2.00000
|
|
179 5.0399 2.00000
|
|
180 5.0477 2.00000
|
|
181 5.0477 2.00000
|
|
182 5.2469 2.00000
|
|
183 5.2469 2.00000
|
|
184 5.2498 2.00000
|
|
185 5.3006 2.00000
|
|
186 5.3006 2.00000
|
|
187 5.4923 2.00000
|
|
188 5.4968 2.00000
|
|
189 5.4968 2.00000
|
|
190 5.5555 2.00000
|
|
191 5.5555 2.00000
|
|
192 5.5661 2.00000
|
|
193 5.5661 2.00000
|
|
194 5.6508 2.00000
|
|
195 5.7402 2.00000
|
|
196 5.7412 2.00000
|
|
197 5.7971 2.00000
|
|
198 5.7971 2.00000
|
|
199 5.8787 2.00000
|
|
200 5.8787 2.00000
|
|
201 5.9394 2.00000
|
|
202 5.9394 2.00000
|
|
203 5.9989 2.00000
|
|
204 5.9989 2.00000
|
|
205 5.9998 2.00000
|
|
206 6.0169 2.00000
|
|
207 6.0188 2.00000
|
|
208 6.1090 2.00000
|
|
209 6.1090 2.00000
|
|
210 6.1213 2.00000
|
|
211 6.1213 2.00000
|
|
212 6.2180 2.00000
|
|
213 6.2180 2.00000
|
|
214 6.2666 2.00000
|
|
215 6.2671 2.00000
|
|
216 6.2671 2.00000
|
|
217 6.2930 2.00000
|
|
218 6.2930 2.00000
|
|
219 6.3396 2.00000
|
|
220 6.3504 2.00000
|
|
221 6.3995 2.00000
|
|
222 6.3995 2.00000
|
|
223 6.5191 2.00000
|
|
224 6.5191 2.00000
|
|
225 6.5828 2.00000
|
|
226 6.5828 2.00000
|
|
227 6.6132 2.00000
|
|
228 6.6132 2.00000
|
|
229 6.6388 2.00000
|
|
230 6.6388 2.00000
|
|
231 6.7522 2.00000
|
|
232 6.7522 2.00000
|
|
233 6.7538 2.00000
|
|
234 6.9322 2.00000
|
|
235 6.9348 2.00000
|
|
236 6.9579 2.00000
|
|
237 6.9591 2.00000
|
|
238 6.9596 2.00000
|
|
239 6.9596 2.00000
|
|
240 6.9783 2.00000
|
|
241 6.9783 2.00000
|
|
242 7.0981 2.00000
|
|
243 7.1084 2.00000
|
|
244 7.1168 2.00000
|
|
245 7.1168 2.00000
|
|
246 7.1437 2.00000
|
|
247 7.1442 2.00000
|
|
248 7.2986 2.00000
|
|
249 7.3564 2.00000
|
|
250 7.3582 2.00000
|
|
251 7.4313 2.00000
|
|
252 7.4313 2.00000
|
|
253 7.7364 2.00000
|
|
254 7.7371 2.00000
|
|
255 7.9854 2.00000
|
|
256 7.9867 2.00000
|
|
257 10.5874 0.00000
|
|
258 10.6020 0.00000
|
|
259 10.6020 0.00000
|
|
260 10.6514 0.00000
|
|
261 10.6514 0.00000
|
|
262 10.6635 0.00000
|
|
263 11.5145 0.00000
|
|
264 11.5145 0.00000
|
|
265 11.5963 0.00000
|
|
266 11.5963 0.00000
|
|
267 11.8704 0.00000
|
|
268 11.8704 0.00000
|
|
269 11.8976 0.00000
|
|
270 11.9253 0.00000
|
|
271 12.0476 0.00000
|
|
272 12.0499 0.00000
|
|
273 12.0499 0.00000
|
|
274 12.1096 0.00000
|
|
275 12.1457 0.00000
|
|
276 12.1613 0.00000
|
|
277 12.1613 0.00000
|
|
278 12.1687 0.00000
|
|
279 12.1687 0.00000
|
|
280 12.1840 0.00000
|
|
281 12.1840 0.00000
|
|
282 12.3073 0.00000
|
|
283 12.3073 0.00000
|
|
284 12.3384 0.00000
|
|
285 12.3384 0.00000
|
|
286 12.6806 0.00000
|
|
287 12.6806 0.00000
|
|
288 12.6814 0.00000
|
|
289 13.1581 0.00000
|
|
290 13.1581 0.00000
|
|
291 13.1808 0.00000
|
|
292 13.2189 0.00000
|
|
293 13.2189 0.00000
|
|
294 13.3546 0.00000
|
|
295 13.3630 0.00000
|
|
296 13.3630 0.00000
|
|
297 13.3750 0.00000
|
|
298 13.3792 0.00000
|
|
299 13.3792 0.00000
|
|
300 13.4383 0.00000
|
|
301 13.4597 0.00000
|
|
302 13.4597 0.00000
|
|
303 13.7022 0.00000
|
|
304 13.7022 0.00000
|
|
305 13.7178 0.00000
|
|
306 13.7178 0.00000
|
|
307 13.7186 0.00000
|
|
308 13.8958 0.00000
|
|
309 13.8958 0.00000
|
|
310 13.9133 0.00000
|
|
311 13.9237 0.00000
|
|
312 13.9278 0.00000
|
|
313 13.9278 0.00000
|
|
314 13.9412 0.00000
|
|
315 13.9412 0.00000
|
|
316 14.0051 0.00000
|
|
317 14.0051 0.00000
|
|
318 14.0386 0.00000
|
|
319 14.0386 0.00000
|
|
320 14.0402 0.00000
|
|
321 14.0508 0.00000
|
|
322 14.0508 0.00000
|
|
323 14.3080 0.00000
|
|
324 14.3080 0.00000
|
|
325 14.3095 0.00000
|
|
326 14.3095 0.00000
|
|
327 14.4634 0.00000
|
|
328 14.4634 0.00000
|
|
329 14.5432 0.00000
|
|
330 14.5512 0.00000
|
|
331 14.5820 0.00000
|
|
332 14.6567 0.00000
|
|
333 14.6580 0.00000
|
|
334 14.6693 0.00000
|
|
335 14.7076 0.00000
|
|
336 14.7077 0.00000
|
|
|
|
k-point 7 : 0.3333 0.0000 0.3333
|
|
band No. band energies occupation
|
|
1 -7.1131 2.00000
|
|
2 -6.8460 2.00000
|
|
3 -6.7137 2.00000
|
|
4 -6.4494 2.00000
|
|
5 -6.0631 2.00000
|
|
6 -6.0625 2.00000
|
|
7 -5.8084 2.00000
|
|
8 -5.8081 2.00000
|
|
9 -5.8078 2.00000
|
|
10 -5.6773 2.00000
|
|
11 -5.6762 2.00000
|
|
12 -5.4270 2.00000
|
|
13 -5.4264 2.00000
|
|
14 -5.4258 2.00000
|
|
15 -5.2037 2.00000
|
|
16 -5.0713 2.00000
|
|
17 -4.9536 2.00000
|
|
18 -4.8491 2.00000
|
|
19 -4.8482 2.00000
|
|
20 -4.7072 2.00000
|
|
21 -4.4961 2.00000
|
|
22 -4.4942 2.00000
|
|
23 -4.2605 2.00000
|
|
24 -4.2418 2.00000
|
|
25 -4.2402 2.00000
|
|
26 -4.2364 2.00000
|
|
27 -4.2346 2.00000
|
|
28 -4.0247 2.00000
|
|
29 -4.0096 2.00000
|
|
30 -4.0086 2.00000
|
|
31 -4.0076 2.00000
|
|
32 -3.9358 2.00000
|
|
33 -3.9327 2.00000
|
|
34 -3.7917 2.00000
|
|
35 -3.5693 2.00000
|
|
36 -3.5680 2.00000
|
|
37 -3.4187 2.00000
|
|
38 -3.3894 2.00000
|
|
39 -3.3653 2.00000
|
|
40 -3.3637 2.00000
|
|
41 -3.3603 2.00000
|
|
42 -3.2420 2.00000
|
|
43 -3.2391 2.00000
|
|
44 -3.1733 2.00000
|
|
45 -3.1641 2.00000
|
|
46 -3.1633 2.00000
|
|
47 -3.1624 2.00000
|
|
48 -2.9428 2.00000
|
|
49 -2.9381 2.00000
|
|
50 -2.8744 2.00000
|
|
51 -2.8514 2.00000
|
|
52 -2.7483 2.00000
|
|
53 -2.7141 2.00000
|
|
54 -2.7068 2.00000
|
|
55 -2.7003 2.00000
|
|
56 -2.6571 2.00000
|
|
57 -2.5812 2.00000
|
|
58 -2.5791 2.00000
|
|
59 -2.5666 2.00000
|
|
60 -2.5527 2.00000
|
|
61 -2.5100 2.00000
|
|
62 -2.5072 2.00000
|
|
63 -2.4940 2.00000
|
|
64 -2.3986 2.00000
|
|
65 -0.1068 2.00000
|
|
66 -0.0626 2.00000
|
|
67 -0.0481 2.00000
|
|
68 0.1219 2.00000
|
|
69 0.1662 2.00000
|
|
70 0.2764 2.00000
|
|
71 0.2927 2.00000
|
|
72 0.3437 2.00000
|
|
73 0.3630 2.00000
|
|
74 0.5260 2.00000
|
|
75 0.5389 2.00000
|
|
76 0.5536 2.00000
|
|
77 0.5597 2.00000
|
|
78 0.7164 2.00000
|
|
79 0.7457 2.00000
|
|
80 0.7744 2.00000
|
|
81 0.7777 2.00000
|
|
82 0.7864 2.00000
|
|
83 0.7878 2.00000
|
|
84 0.8331 2.00000
|
|
85 0.8976 2.00000
|
|
86 0.9020 2.00000
|
|
87 0.9396 2.00000
|
|
88 0.9779 2.00000
|
|
89 1.0636 2.00000
|
|
90 1.0638 2.00000
|
|
91 1.0872 2.00000
|
|
92 1.0878 2.00000
|
|
93 1.1602 2.00000
|
|
94 1.1671 2.00000
|
|
95 1.1673 2.00000
|
|
96 1.1673 2.00000
|
|
97 1.3808 2.00000
|
|
98 1.4078 2.00000
|
|
99 1.4155 2.00000
|
|
100 1.5771 2.00000
|
|
101 1.5837 2.00000
|
|
102 1.6614 2.00000
|
|
103 1.6731 2.00000
|
|
104 1.9154 2.00000
|
|
105 2.0364 2.00000
|
|
106 2.0368 2.00000
|
|
107 2.0369 2.00000
|
|
108 2.0709 2.00000
|
|
109 2.1328 2.00000
|
|
110 2.1331 2.00000
|
|
111 2.2129 2.00000
|
|
112 2.2530 2.00000
|
|
113 2.3333 2.00000
|
|
114 2.4220 2.00000
|
|
115 2.4331 2.00000
|
|
116 2.4639 2.00000
|
|
117 2.6596 2.00000
|
|
118 2.7654 2.00000
|
|
119 3.0814 2.00000
|
|
120 3.1282 2.00000
|
|
121 3.1331 2.00000
|
|
122 3.2329 2.00000
|
|
123 3.2541 2.00000
|
|
124 3.2620 2.00000
|
|
125 3.2708 2.00000
|
|
126 3.2749 2.00000
|
|
127 3.2752 2.00000
|
|
128 3.2792 2.00000
|
|
129 3.2983 2.00000
|
|
130 3.3487 2.00000
|
|
131 3.3534 2.00000
|
|
132 3.3574 2.00000
|
|
133 3.4138 2.00000
|
|
134 3.4924 2.00000
|
|
135 3.4978 2.00000
|
|
136 3.5393 2.00000
|
|
137 3.7320 2.00000
|
|
138 3.8269 2.00000
|
|
139 3.8310 2.00000
|
|
140 3.8490 2.00000
|
|
141 3.8824 2.00000
|
|
142 3.8869 2.00000
|
|
143 3.8915 2.00000
|
|
144 3.9950 2.00000
|
|
145 4.0283 2.00000
|
|
146 4.0528 2.00000
|
|
147 4.0819 2.00000
|
|
148 4.0910 2.00000
|
|
149 4.0976 2.00000
|
|
150 4.1408 2.00000
|
|
151 4.2630 2.00000
|
|
152 4.2686 2.00000
|
|
153 4.2773 2.00000
|
|
154 4.2946 2.00000
|
|
155 4.3147 2.00000
|
|
156 4.4271 2.00000
|
|
157 4.4506 2.00000
|
|
158 4.4579 2.00000
|
|
159 4.4738 2.00000
|
|
160 4.5031 2.00000
|
|
161 4.6326 2.00000
|
|
162 4.6487 2.00000
|
|
163 4.6836 2.00000
|
|
164 4.6909 2.00000
|
|
165 4.7808 2.00000
|
|
166 4.7840 2.00000
|
|
167 4.8649 2.00000
|
|
168 4.8671 2.00000
|
|
169 4.9696 2.00000
|
|
170 4.9795 2.00000
|
|
171 4.9977 2.00000
|
|
172 5.0020 2.00000
|
|
173 5.0215 2.00000
|
|
174 5.0222 2.00000
|
|
175 5.0253 2.00000
|
|
176 5.1503 2.00000
|
|
177 5.1599 2.00000
|
|
178 5.1766 2.00000
|
|
179 5.3289 2.00000
|
|
180 5.3709 2.00000
|
|
181 5.3725 2.00000
|
|
182 5.3751 2.00000
|
|
183 5.3804 2.00000
|
|
184 5.3956 2.00000
|
|
185 5.4140 2.00000
|
|
186 5.4276 2.00000
|
|
187 5.4721 2.00000
|
|
188 5.4807 2.00000
|
|
189 5.5265 2.00000
|
|
190 5.5343 2.00000
|
|
191 5.5352 2.00000
|
|
192 5.5697 2.00000
|
|
193 5.6082 2.00000
|
|
194 5.6167 2.00000
|
|
195 5.6203 2.00000
|
|
196 5.6705 2.00000
|
|
197 5.7605 2.00000
|
|
198 5.7696 2.00000
|
|
199 5.7814 2.00000
|
|
200 5.7914 2.00000
|
|
201 5.8002 2.00000
|
|
202 5.8132 2.00000
|
|
203 5.8265 2.00000
|
|
204 5.8719 2.00000
|
|
205 5.9521 2.00000
|
|
206 6.0539 2.00000
|
|
207 6.0917 2.00000
|
|
208 6.1217 2.00000
|
|
209 6.1300 2.00000
|
|
210 6.1365 2.00000
|
|
211 6.1385 2.00000
|
|
212 6.1548 2.00000
|
|
213 6.1628 2.00000
|
|
214 6.1971 2.00000
|
|
215 6.2176 2.00000
|
|
216 6.2250 2.00000
|
|
217 6.2367 2.00000
|
|
218 6.2491 2.00000
|
|
219 6.2527 2.00000
|
|
220 6.2588 2.00000
|
|
221 6.3126 2.00000
|
|
222 6.3738 2.00000
|
|
223 6.3783 2.00000
|
|
224 6.4669 2.00000
|
|
225 6.4946 2.00000
|
|
226 6.5978 2.00000
|
|
227 6.6046 2.00000
|
|
228 6.6081 2.00000
|
|
229 6.6593 2.00000
|
|
230 6.7127 2.00000
|
|
231 6.7167 2.00000
|
|
232 6.7260 2.00000
|
|
233 6.7278 2.00000
|
|
234 6.7391 2.00000
|
|
235 6.7639 2.00000
|
|
236 6.7711 2.00000
|
|
237 6.7961 2.00000
|
|
238 6.7977 2.00000
|
|
239 6.8656 2.00000
|
|
240 6.9042 2.00000
|
|
241 6.9377 2.00000
|
|
242 6.9655 2.00000
|
|
243 6.9745 2.00000
|
|
244 7.1754 2.00000
|
|
245 7.1781 2.00000
|
|
246 7.1855 2.00000
|
|
247 7.1952 2.00000
|
|
248 7.2035 2.00000
|
|
249 7.2632 2.00000
|
|
250 7.2772 2.00000
|
|
251 7.4339 2.00000
|
|
252 7.5801 2.00000
|
|
253 7.6109 2.00000
|
|
254 7.6244 2.00000
|
|
255 7.7782 2.00000
|
|
256 7.9130 2.00000
|
|
257 10.7866 0.00000
|
|
258 10.8071 0.00000
|
|
259 10.8726 0.00000
|
|
260 10.8982 0.00000
|
|
261 10.9955 0.00000
|
|
262 11.1468 0.00000
|
|
263 11.3337 0.00000
|
|
264 11.3487 0.00000
|
|
265 11.4319 0.00000
|
|
266 11.4685 0.00000
|
|
267 11.4903 0.00000
|
|
268 11.4927 0.00000
|
|
269 11.5084 0.00000
|
|
270 11.5204 0.00000
|
|
271 11.7014 0.00000
|
|
272 11.7084 0.00000
|
|
273 12.2668 0.00000
|
|
274 12.2742 0.00000
|
|
275 12.3635 0.00000
|
|
276 12.3972 0.00000
|
|
277 12.4335 0.00000
|
|
278 12.5090 0.00000
|
|
279 12.5437 0.00000
|
|
280 12.5501 0.00000
|
|
281 12.7193 0.00000
|
|
282 12.7979 0.00000
|
|
283 12.8222 0.00000
|
|
284 12.8261 0.00000
|
|
285 12.8350 0.00000
|
|
286 12.8401 0.00000
|
|
287 12.9015 0.00000
|
|
288 12.9246 0.00000
|
|
289 12.9479 0.00000
|
|
290 12.9910 0.00000
|
|
291 13.1142 0.00000
|
|
292 13.1218 0.00000
|
|
293 13.1504 0.00000
|
|
294 13.1793 0.00000
|
|
295 13.1872 0.00000
|
|
296 13.1971 0.00000
|
|
297 13.2801 0.00000
|
|
298 13.2911 0.00000
|
|
299 13.2928 0.00000
|
|
300 13.4905 0.00000
|
|
301 13.5995 0.00000
|
|
302 13.6107 0.00000
|
|
303 13.6160 0.00000
|
|
304 13.6796 0.00000
|
|
305 13.7021 0.00000
|
|
306 13.7051 0.00000
|
|
307 13.7278 0.00000
|
|
308 13.7499 0.00000
|
|
309 13.7655 0.00000
|
|
310 13.9068 0.00000
|
|
311 13.9101 0.00000
|
|
312 13.9386 0.00000
|
|
313 13.9949 0.00000
|
|
314 13.9991 0.00000
|
|
315 14.0020 0.00000
|
|
316 14.0183 0.00000
|
|
317 14.0344 0.00000
|
|
318 14.0444 0.00000
|
|
319 14.0912 0.00000
|
|
320 14.1340 0.00000
|
|
321 14.1573 0.00000
|
|
322 14.3420 0.00000
|
|
323 14.3511 0.00000
|
|
324 14.3800 0.00000
|
|
325 14.4398 0.00000
|
|
326 14.4429 0.00000
|
|
327 14.4680 0.00000
|
|
328 14.5253 0.00000
|
|
329 14.5426 0.00000
|
|
330 14.5474 0.00000
|
|
331 14.6085 0.00000
|
|
332 14.6161 0.00000
|
|
333 14.6815 0.00000
|
|
334 14.7008 0.00000
|
|
335 14.7584 0.00000
|
|
336 14.8735 0.00000
|
|
|
|
k-point 8 : -0.3333 0.0000 0.3333
|
|
band No. band energies occupation
|
|
1 -7.1131 2.00000
|
|
2 -6.8460 2.00000
|
|
3 -6.7137 2.00000
|
|
4 -6.4494 2.00000
|
|
5 -6.0631 2.00000
|
|
6 -6.0625 2.00000
|
|
7 -5.8084 2.00000
|
|
8 -5.8081 2.00000
|
|
9 -5.8078 2.00000
|
|
10 -5.6773 2.00000
|
|
11 -5.6762 2.00000
|
|
12 -5.4270 2.00000
|
|
13 -5.4264 2.00000
|
|
14 -5.4258 2.00000
|
|
15 -5.2037 2.00000
|
|
16 -5.0713 2.00000
|
|
17 -4.9536 2.00000
|
|
18 -4.8491 2.00000
|
|
19 -4.8482 2.00000
|
|
20 -4.7072 2.00000
|
|
21 -4.4961 2.00000
|
|
22 -4.4942 2.00000
|
|
23 -4.2605 2.00000
|
|
24 -4.2418 2.00000
|
|
25 -4.2402 2.00000
|
|
26 -4.2364 2.00000
|
|
27 -4.2346 2.00000
|
|
28 -4.0247 2.00000
|
|
29 -4.0096 2.00000
|
|
30 -4.0086 2.00000
|
|
31 -4.0076 2.00000
|
|
32 -3.9358 2.00000
|
|
33 -3.9327 2.00000
|
|
34 -3.7917 2.00000
|
|
35 -3.5693 2.00000
|
|
36 -3.5680 2.00000
|
|
37 -3.4187 2.00000
|
|
38 -3.3894 2.00000
|
|
39 -3.3653 2.00000
|
|
40 -3.3637 2.00000
|
|
41 -3.3603 2.00000
|
|
42 -3.2420 2.00000
|
|
43 -3.2391 2.00000
|
|
44 -3.1733 2.00000
|
|
45 -3.1641 2.00000
|
|
46 -3.1633 2.00000
|
|
47 -3.1624 2.00000
|
|
48 -2.9428 2.00000
|
|
49 -2.9381 2.00000
|
|
50 -2.8744 2.00000
|
|
51 -2.8514 2.00000
|
|
52 -2.7483 2.00000
|
|
53 -2.7141 2.00000
|
|
54 -2.7068 2.00000
|
|
55 -2.7003 2.00000
|
|
56 -2.6571 2.00000
|
|
57 -2.5812 2.00000
|
|
58 -2.5791 2.00000
|
|
59 -2.5666 2.00000
|
|
60 -2.5527 2.00000
|
|
61 -2.5100 2.00000
|
|
62 -2.5072 2.00000
|
|
63 -2.4940 2.00000
|
|
64 -2.3986 2.00000
|
|
65 -0.1068 2.00000
|
|
66 -0.0626 2.00000
|
|
67 -0.0481 2.00000
|
|
68 0.1219 2.00000
|
|
69 0.1662 2.00000
|
|
70 0.2764 2.00000
|
|
71 0.2927 2.00000
|
|
72 0.3437 2.00000
|
|
73 0.3630 2.00000
|
|
74 0.5260 2.00000
|
|
75 0.5389 2.00000
|
|
76 0.5536 2.00000
|
|
77 0.5597 2.00000
|
|
78 0.7164 2.00000
|
|
79 0.7457 2.00000
|
|
80 0.7744 2.00000
|
|
81 0.7777 2.00000
|
|
82 0.7864 2.00000
|
|
83 0.7878 2.00000
|
|
84 0.8331 2.00000
|
|
85 0.8976 2.00000
|
|
86 0.9020 2.00000
|
|
87 0.9396 2.00000
|
|
88 0.9779 2.00000
|
|
89 1.0636 2.00000
|
|
90 1.0638 2.00000
|
|
91 1.0872 2.00000
|
|
92 1.0878 2.00000
|
|
93 1.1602 2.00000
|
|
94 1.1671 2.00000
|
|
95 1.1673 2.00000
|
|
96 1.1673 2.00000
|
|
97 1.3808 2.00000
|
|
98 1.4078 2.00000
|
|
99 1.4155 2.00000
|
|
100 1.5771 2.00000
|
|
101 1.5837 2.00000
|
|
102 1.6614 2.00000
|
|
103 1.6731 2.00000
|
|
104 1.9154 2.00000
|
|
105 2.0364 2.00000
|
|
106 2.0368 2.00000
|
|
107 2.0369 2.00000
|
|
108 2.0709 2.00000
|
|
109 2.1328 2.00000
|
|
110 2.1331 2.00000
|
|
111 2.2129 2.00000
|
|
112 2.2530 2.00000
|
|
113 2.3333 2.00000
|
|
114 2.4220 2.00000
|
|
115 2.4331 2.00000
|
|
116 2.4639 2.00000
|
|
117 2.6596 2.00000
|
|
118 2.7654 2.00000
|
|
119 3.0814 2.00000
|
|
120 3.1282 2.00000
|
|
121 3.1331 2.00000
|
|
122 3.2329 2.00000
|
|
123 3.2541 2.00000
|
|
124 3.2620 2.00000
|
|
125 3.2708 2.00000
|
|
126 3.2749 2.00000
|
|
127 3.2752 2.00000
|
|
128 3.2792 2.00000
|
|
129 3.2983 2.00000
|
|
130 3.3487 2.00000
|
|
131 3.3534 2.00000
|
|
132 3.3574 2.00000
|
|
133 3.4138 2.00000
|
|
134 3.4924 2.00000
|
|
135 3.4978 2.00000
|
|
136 3.5393 2.00000
|
|
137 3.7320 2.00000
|
|
138 3.8269 2.00000
|
|
139 3.8310 2.00000
|
|
140 3.8490 2.00000
|
|
141 3.8824 2.00000
|
|
142 3.8869 2.00000
|
|
143 3.8915 2.00000
|
|
144 3.9950 2.00000
|
|
145 4.0283 2.00000
|
|
146 4.0528 2.00000
|
|
147 4.0819 2.00000
|
|
148 4.0910 2.00000
|
|
149 4.0976 2.00000
|
|
150 4.1408 2.00000
|
|
151 4.2630 2.00000
|
|
152 4.2686 2.00000
|
|
153 4.2773 2.00000
|
|
154 4.2946 2.00000
|
|
155 4.3147 2.00000
|
|
156 4.4271 2.00000
|
|
157 4.4506 2.00000
|
|
158 4.4579 2.00000
|
|
159 4.4738 2.00000
|
|
160 4.5031 2.00000
|
|
161 4.6326 2.00000
|
|
162 4.6487 2.00000
|
|
163 4.6836 2.00000
|
|
164 4.6909 2.00000
|
|
165 4.7808 2.00000
|
|
166 4.7840 2.00000
|
|
167 4.8649 2.00000
|
|
168 4.8671 2.00000
|
|
169 4.9696 2.00000
|
|
170 4.9795 2.00000
|
|
171 4.9977 2.00000
|
|
172 5.0020 2.00000
|
|
173 5.0215 2.00000
|
|
174 5.0222 2.00000
|
|
175 5.0253 2.00000
|
|
176 5.1503 2.00000
|
|
177 5.1599 2.00000
|
|
178 5.1766 2.00000
|
|
179 5.3289 2.00000
|
|
180 5.3709 2.00000
|
|
181 5.3725 2.00000
|
|
182 5.3751 2.00000
|
|
183 5.3804 2.00000
|
|
184 5.3956 2.00000
|
|
185 5.4140 2.00000
|
|
186 5.4276 2.00000
|
|
187 5.4721 2.00000
|
|
188 5.4807 2.00000
|
|
189 5.5265 2.00000
|
|
190 5.5343 2.00000
|
|
191 5.5352 2.00000
|
|
192 5.5697 2.00000
|
|
193 5.6082 2.00000
|
|
194 5.6167 2.00000
|
|
195 5.6203 2.00000
|
|
196 5.6705 2.00000
|
|
197 5.7605 2.00000
|
|
198 5.7696 2.00000
|
|
199 5.7814 2.00000
|
|
200 5.7914 2.00000
|
|
201 5.8002 2.00000
|
|
202 5.8132 2.00000
|
|
203 5.8265 2.00000
|
|
204 5.8719 2.00000
|
|
205 5.9521 2.00000
|
|
206 6.0539 2.00000
|
|
207 6.0917 2.00000
|
|
208 6.1217 2.00000
|
|
209 6.1300 2.00000
|
|
210 6.1365 2.00000
|
|
211 6.1385 2.00000
|
|
212 6.1548 2.00000
|
|
213 6.1628 2.00000
|
|
214 6.1971 2.00000
|
|
215 6.2176 2.00000
|
|
216 6.2250 2.00000
|
|
217 6.2367 2.00000
|
|
218 6.2491 2.00000
|
|
219 6.2527 2.00000
|
|
220 6.2588 2.00000
|
|
221 6.3126 2.00000
|
|
222 6.3738 2.00000
|
|
223 6.3783 2.00000
|
|
224 6.4669 2.00000
|
|
225 6.4946 2.00000
|
|
226 6.5978 2.00000
|
|
227 6.6046 2.00000
|
|
228 6.6081 2.00000
|
|
229 6.6593 2.00000
|
|
230 6.7127 2.00000
|
|
231 6.7167 2.00000
|
|
232 6.7260 2.00000
|
|
233 6.7278 2.00000
|
|
234 6.7391 2.00000
|
|
235 6.7639 2.00000
|
|
236 6.7711 2.00000
|
|
237 6.7961 2.00000
|
|
238 6.7977 2.00000
|
|
239 6.8656 2.00000
|
|
240 6.9042 2.00000
|
|
241 6.9377 2.00000
|
|
242 6.9655 2.00000
|
|
243 6.9745 2.00000
|
|
244 7.1754 2.00000
|
|
245 7.1781 2.00000
|
|
246 7.1855 2.00000
|
|
247 7.1952 2.00000
|
|
248 7.2035 2.00000
|
|
249 7.2632 2.00000
|
|
250 7.2772 2.00000
|
|
251 7.4339 2.00000
|
|
252 7.5801 2.00000
|
|
253 7.6109 2.00000
|
|
254 7.6244 2.00000
|
|
255 7.7782 2.00000
|
|
256 7.9130 2.00000
|
|
257 10.7866 0.00000
|
|
258 10.8071 0.00000
|
|
259 10.8726 0.00000
|
|
260 10.8982 0.00000
|
|
261 10.9955 0.00000
|
|
262 11.1468 0.00000
|
|
263 11.3337 0.00000
|
|
264 11.3487 0.00000
|
|
265 11.4319 0.00000
|
|
266 11.4685 0.00000
|
|
267 11.4903 0.00000
|
|
268 11.4927 0.00000
|
|
269 11.5084 0.00000
|
|
270 11.5204 0.00000
|
|
271 11.7014 0.00000
|
|
272 11.7084 0.00000
|
|
273 12.2668 0.00000
|
|
274 12.2742 0.00000
|
|
275 12.3635 0.00000
|
|
276 12.3972 0.00000
|
|
277 12.4335 0.00000
|
|
278 12.5090 0.00000
|
|
279 12.5437 0.00000
|
|
280 12.5501 0.00000
|
|
281 12.7193 0.00000
|
|
282 12.7979 0.00000
|
|
283 12.8222 0.00000
|
|
284 12.8261 0.00000
|
|
285 12.8350 0.00000
|
|
286 12.8401 0.00000
|
|
287 12.9015 0.00000
|
|
288 12.9246 0.00000
|
|
289 12.9479 0.00000
|
|
290 12.9910 0.00000
|
|
291 13.1142 0.00000
|
|
292 13.1218 0.00000
|
|
293 13.1504 0.00000
|
|
294 13.1793 0.00000
|
|
295 13.1872 0.00000
|
|
296 13.1971 0.00000
|
|
297 13.2801 0.00000
|
|
298 13.2911 0.00000
|
|
299 13.2928 0.00000
|
|
300 13.4905 0.00000
|
|
301 13.5995 0.00000
|
|
302 13.6107 0.00000
|
|
303 13.6160 0.00000
|
|
304 13.6796 0.00000
|
|
305 13.7021 0.00000
|
|
306 13.7051 0.00000
|
|
307 13.7278 0.00000
|
|
308 13.7499 0.00000
|
|
309 13.7655 0.00000
|
|
310 13.9068 0.00000
|
|
311 13.9101 0.00000
|
|
312 13.9386 0.00000
|
|
313 13.9949 0.00000
|
|
314 13.9991 0.00000
|
|
315 14.0020 0.00000
|
|
316 14.0183 0.00000
|
|
317 14.0344 0.00000
|
|
318 14.0444 0.00000
|
|
319 14.0912 0.00000
|
|
320 14.1340 0.00000
|
|
321 14.1573 0.00000
|
|
322 14.3420 0.00000
|
|
323 14.3511 0.00000
|
|
324 14.3800 0.00000
|
|
325 14.4398 0.00000
|
|
326 14.4429 0.00000
|
|
327 14.4680 0.00000
|
|
328 14.5253 0.00000
|
|
329 14.5426 0.00000
|
|
330 14.5474 0.00000
|
|
331 14.6085 0.00000
|
|
332 14.6163 0.00000
|
|
333 14.6815 0.00000
|
|
334 14.7018 0.00000
|
|
335 14.8587 0.00000
|
|
336 14.8952 0.00000
|
|
|
|
k-point 9 : 0.0000 0.3333 0.3333
|
|
band No. band energies occupation
|
|
1 -7.0833 2.00000
|
|
2 -6.7281 2.00000
|
|
3 -6.6840 2.00000
|
|
4 -6.3333 2.00000
|
|
5 -6.2920 2.00000
|
|
6 -6.2920 2.00000
|
|
7 -5.9498 2.00000
|
|
8 -5.9498 2.00000
|
|
9 -5.9022 2.00000
|
|
10 -5.9022 2.00000
|
|
11 -5.5663 2.00000
|
|
12 -5.5663 2.00000
|
|
13 -5.3722 2.00000
|
|
14 -5.1759 2.00000
|
|
15 -4.9995 2.00000
|
|
16 -4.8434 2.00000
|
|
17 -4.6587 2.00000
|
|
18 -4.6587 2.00000
|
|
19 -4.4747 2.00000
|
|
20 -4.4429 2.00000
|
|
21 -4.4429 2.00000
|
|
22 -4.3079 2.00000
|
|
23 -4.3079 2.00000
|
|
24 -4.2338 2.00000
|
|
25 -4.1708 2.00000
|
|
26 -4.1708 2.00000
|
|
27 -4.1493 2.00000
|
|
28 -4.1348 2.00000
|
|
29 -4.1348 2.00000
|
|
30 -3.9910 2.00000
|
|
31 -3.9910 2.00000
|
|
32 -3.9226 2.00000
|
|
33 -3.8532 2.00000
|
|
34 -3.8532 2.00000
|
|
35 -3.8162 2.00000
|
|
36 -3.8162 2.00000
|
|
37 -3.7185 2.00000
|
|
38 -3.7185 2.00000
|
|
39 -3.6440 2.00000
|
|
40 -3.5514 2.00000
|
|
41 -3.5514 2.00000
|
|
42 -3.5258 2.00000
|
|
43 -3.5258 2.00000
|
|
44 -3.2769 2.00000
|
|
45 -3.2769 2.00000
|
|
46 -3.0836 2.00000
|
|
47 -3.0836 2.00000
|
|
48 -3.0321 2.00000
|
|
49 -2.8648 2.00000
|
|
50 -2.8648 2.00000
|
|
51 -2.8631 2.00000
|
|
52 -2.8227 2.00000
|
|
53 -2.8227 2.00000
|
|
54 -2.6319 2.00000
|
|
55 -2.6319 2.00000
|
|
56 -2.5179 2.00000
|
|
57 -2.5143 2.00000
|
|
58 -2.5143 2.00000
|
|
59 -2.4506 2.00000
|
|
60 -2.4506 2.00000
|
|
61 -2.3770 2.00000
|
|
62 -2.3770 2.00000
|
|
63 -2.3158 2.00000
|
|
64 -2.3158 2.00000
|
|
65 -0.0862 2.00000
|
|
66 -0.0862 2.00000
|
|
67 0.0500 2.00000
|
|
68 0.2757 2.00000
|
|
69 0.2757 2.00000
|
|
70 0.3483 2.00000
|
|
71 0.3483 2.00000
|
|
72 0.3680 2.00000
|
|
73 0.3862 2.00000
|
|
74 0.5530 2.00000
|
|
75 0.5530 2.00000
|
|
76 0.5904 2.00000
|
|
77 0.5904 2.00000
|
|
78 0.6506 2.00000
|
|
79 0.7750 2.00000
|
|
80 0.7750 2.00000
|
|
81 0.8003 2.00000
|
|
82 0.8003 2.00000
|
|
83 0.8968 2.00000
|
|
84 0.8968 2.00000
|
|
85 0.9031 2.00000
|
|
86 0.9446 2.00000
|
|
87 0.9446 2.00000
|
|
88 1.0175 2.00000
|
|
89 1.0175 2.00000
|
|
90 1.0864 2.00000
|
|
91 1.0864 2.00000
|
|
92 1.1099 2.00000
|
|
93 1.1601 2.00000
|
|
94 1.1601 2.00000
|
|
95 1.2459 2.00000
|
|
96 1.2459 2.00000
|
|
97 1.2516 2.00000
|
|
98 1.3644 2.00000
|
|
99 1.3644 2.00000
|
|
100 1.6095 2.00000
|
|
101 1.6095 2.00000
|
|
102 1.8298 2.00000
|
|
103 1.8298 2.00000
|
|
104 1.8419 2.00000
|
|
105 1.8532 2.00000
|
|
106 1.8532 2.00000
|
|
107 1.9347 2.00000
|
|
108 2.0004 2.00000
|
|
109 2.0004 2.00000
|
|
110 2.1166 2.00000
|
|
111 2.1241 2.00000
|
|
112 2.1958 2.00000
|
|
113 2.1958 2.00000
|
|
114 2.3295 2.00000
|
|
115 2.3295 2.00000
|
|
116 2.7979 2.00000
|
|
117 2.7979 2.00000
|
|
118 2.9135 2.00000
|
|
119 2.9135 2.00000
|
|
120 2.9902 2.00000
|
|
121 3.0117 2.00000
|
|
122 3.0117 2.00000
|
|
123 3.1468 2.00000
|
|
124 3.1683 2.00000
|
|
125 3.1683 2.00000
|
|
126 3.3183 2.00000
|
|
127 3.3646 2.00000
|
|
128 3.3646 2.00000
|
|
129 3.5722 2.00000
|
|
130 3.5722 2.00000
|
|
131 3.5983 2.00000
|
|
132 3.5983 2.00000
|
|
133 3.6068 2.00000
|
|
134 3.6068 2.00000
|
|
135 3.6195 2.00000
|
|
136 3.6195 2.00000
|
|
137 3.6456 2.00000
|
|
138 3.6456 2.00000
|
|
139 3.6696 2.00000
|
|
140 3.6696 2.00000
|
|
141 3.8247 2.00000
|
|
142 3.8247 2.00000
|
|
143 3.9399 2.00000
|
|
144 3.9399 2.00000
|
|
145 4.0790 2.00000
|
|
146 4.0790 2.00000
|
|
147 4.0826 2.00000
|
|
148 4.0826 2.00000
|
|
149 4.1093 2.00000
|
|
150 4.1093 2.00000
|
|
151 4.1454 2.00000
|
|
152 4.2045 2.00000
|
|
153 4.2045 2.00000
|
|
154 4.3225 2.00000
|
|
155 4.3225 2.00000
|
|
156 4.3990 2.00000
|
|
157 4.3990 2.00000
|
|
158 4.4245 2.00000
|
|
159 4.4545 2.00000
|
|
160 4.4545 2.00000
|
|
161 4.5252 2.00000
|
|
162 4.5252 2.00000
|
|
163 4.5273 2.00000
|
|
164 4.5273 2.00000
|
|
165 4.5609 2.00000
|
|
166 4.5609 2.00000
|
|
167 4.5891 2.00000
|
|
168 4.5891 2.00000
|
|
169 4.7595 2.00000
|
|
170 4.7595 2.00000
|
|
171 4.7700 2.00000
|
|
172 4.8320 2.00000
|
|
173 4.8320 2.00000
|
|
174 5.0413 2.00000
|
|
175 5.1219 2.00000
|
|
176 5.1219 2.00000
|
|
177 5.1329 2.00000
|
|
178 5.1596 2.00000
|
|
179 5.1596 2.00000
|
|
180 5.1974 2.00000
|
|
181 5.1974 2.00000
|
|
182 5.3019 2.00000
|
|
183 5.3019 2.00000
|
|
184 5.3151 2.00000
|
|
185 5.3180 2.00000
|
|
186 5.3418 2.00000
|
|
187 5.3896 2.00000
|
|
188 5.3896 2.00000
|
|
189 5.5297 2.00000
|
|
190 5.5297 2.00000
|
|
191 5.6011 2.00000
|
|
192 5.6070 2.00000
|
|
193 5.6644 2.00000
|
|
194 5.8010 2.00000
|
|
195 5.8010 2.00000
|
|
196 5.8126 2.00000
|
|
197 5.8126 2.00000
|
|
198 5.8986 2.00000
|
|
199 5.8986 2.00000
|
|
200 6.0144 2.00000
|
|
201 6.0144 2.00000
|
|
202 6.0800 2.00000
|
|
203 6.0800 2.00000
|
|
204 6.0957 2.00000
|
|
205 6.0957 2.00000
|
|
206 6.1264 2.00000
|
|
207 6.1264 2.00000
|
|
208 6.1356 2.00000
|
|
209 6.1953 2.00000
|
|
210 6.2562 2.00000
|
|
211 6.2648 2.00000
|
|
212 6.2648 2.00000
|
|
213 6.2798 2.00000
|
|
214 6.2798 2.00000
|
|
215 6.2933 2.00000
|
|
216 6.3055 2.00000
|
|
217 6.3485 2.00000
|
|
218 6.3576 2.00000
|
|
219 6.3576 2.00000
|
|
220 6.4577 2.00000
|
|
221 6.4577 2.00000
|
|
222 6.4806 2.00000
|
|
223 6.4806 2.00000
|
|
224 6.5106 2.00000
|
|
225 6.5163 2.00000
|
|
226 6.5196 2.00000
|
|
227 6.5196 2.00000
|
|
228 6.5740 2.00000
|
|
229 6.5763 2.00000
|
|
230 6.5763 2.00000
|
|
231 6.5843 2.00000
|
|
232 6.7130 2.00000
|
|
233 6.7413 2.00000
|
|
234 6.7489 2.00000
|
|
235 6.7489 2.00000
|
|
236 6.8300 2.00000
|
|
237 6.9205 2.00000
|
|
238 6.9205 2.00000
|
|
239 6.9492 2.00000
|
|
240 7.0035 2.00000
|
|
241 7.0035 2.00000
|
|
242 7.0446 2.00000
|
|
243 7.1123 2.00000
|
|
244 7.1968 2.00000
|
|
245 7.1968 2.00000
|
|
246 7.2213 2.00000
|
|
247 7.2213 2.00000
|
|
248 7.3073 2.00000
|
|
249 7.3194 2.00000
|
|
250 7.3814 2.00000
|
|
251 7.3849 2.00000
|
|
252 7.3849 2.00000
|
|
253 7.6302 2.00000
|
|
254 7.6800 2.00000
|
|
255 7.6882 2.00000
|
|
256 7.9142 2.00000
|
|
257 10.6956 0.00000
|
|
258 10.8609 0.00000
|
|
259 11.0338 0.00000
|
|
260 11.0338 0.00000
|
|
261 11.1806 0.00000
|
|
262 11.1843 0.00000
|
|
263 11.1843 0.00000
|
|
264 11.3103 0.00000
|
|
265 11.6572 0.00000
|
|
266 11.6572 0.00000
|
|
267 11.6847 0.00000
|
|
268 11.6847 0.00000
|
|
269 11.8268 0.00000
|
|
270 11.8268 0.00000
|
|
271 11.8801 0.00000
|
|
272 11.8801 0.00000
|
|
273 11.9340 0.00000
|
|
274 11.9340 0.00000
|
|
275 12.0317 0.00000
|
|
276 12.0317 0.00000
|
|
277 12.0976 0.00000
|
|
278 12.0976 0.00000
|
|
279 12.2191 0.00000
|
|
280 12.2776 0.00000
|
|
281 12.2776 0.00000
|
|
282 12.4132 0.00000
|
|
283 12.4132 0.00000
|
|
284 12.4685 0.00000
|
|
285 12.4685 0.00000
|
|
286 12.5837 0.00000
|
|
287 12.5838 0.00000
|
|
288 12.7008 0.00000
|
|
289 12.8416 0.00000
|
|
290 12.8416 0.00000
|
|
291 12.8652 0.00000
|
|
292 12.8716 0.00000
|
|
293 13.0988 0.00000
|
|
294 13.0988 0.00000
|
|
295 13.1338 0.00000
|
|
296 13.2682 0.00000
|
|
297 13.2682 0.00000
|
|
298 13.2702 0.00000
|
|
299 13.2702 0.00000
|
|
300 13.3304 0.00000
|
|
301 13.3714 0.00000
|
|
302 13.3714 0.00000
|
|
303 13.5252 0.00000
|
|
304 13.6177 0.00000
|
|
305 13.6177 0.00000
|
|
306 13.6178 0.00000
|
|
307 13.7274 0.00000
|
|
308 13.8173 0.00000
|
|
309 13.8173 0.00000
|
|
310 13.8396 0.00000
|
|
311 13.9029 0.00000
|
|
312 13.9029 0.00000
|
|
313 13.9744 0.00000
|
|
314 13.9744 0.00000
|
|
315 14.0429 0.00000
|
|
316 14.1195 0.00000
|
|
317 14.1195 0.00000
|
|
318 14.1971 0.00000
|
|
319 14.1971 0.00000
|
|
320 14.2698 0.00000
|
|
321 14.2698 0.00000
|
|
322 14.3505 0.00000
|
|
323 14.3841 0.00000
|
|
324 14.3892 0.00000
|
|
325 14.3892 0.00000
|
|
326 14.5367 0.00000
|
|
327 14.5368 0.00000
|
|
328 14.5586 0.00000
|
|
329 14.5721 0.00000
|
|
330 14.5721 0.00000
|
|
331 14.5745 0.00000
|
|
332 14.6658 0.00000
|
|
333 14.6671 0.00000
|
|
334 14.7394 0.00000
|
|
335 14.7398 0.00000
|
|
336 14.7744 0.00000
|
|
|
|
k-point 10 : 0.0000 -0.3333 0.3333
|
|
band No. band energies occupation
|
|
1 -7.0832 2.00000
|
|
2 -6.7284 2.00000
|
|
3 -6.6843 2.00000
|
|
4 -6.3327 2.00000
|
|
5 -6.2918 2.00000
|
|
6 -6.2918 2.00000
|
|
7 -5.9501 2.00000
|
|
8 -5.9501 2.00000
|
|
9 -5.9025 2.00000
|
|
10 -5.9025 2.00000
|
|
11 -5.5655 2.00000
|
|
12 -5.5655 2.00000
|
|
13 -5.3711 2.00000
|
|
14 -5.1755 2.00000
|
|
15 -5.0016 2.00000
|
|
16 -4.8444 2.00000
|
|
17 -4.6575 2.00000
|
|
18 -4.6575 2.00000
|
|
19 -4.4771 2.00000
|
|
20 -4.4423 2.00000
|
|
21 -4.4423 2.00000
|
|
22 -4.3102 2.00000
|
|
23 -4.3102 2.00000
|
|
24 -4.2342 2.00000
|
|
25 -4.1700 2.00000
|
|
26 -4.1700 2.00000
|
|
27 -4.1445 2.00000
|
|
28 -4.1361 2.00000
|
|
29 -4.1361 2.00000
|
|
30 -3.9926 2.00000
|
|
31 -3.9926 2.00000
|
|
32 -3.9217 2.00000
|
|
33 -3.8548 2.00000
|
|
34 -3.8548 2.00000
|
|
35 -3.8185 2.00000
|
|
36 -3.8185 2.00000
|
|
37 -3.7153 2.00000
|
|
38 -3.7153 2.00000
|
|
39 -3.6405 2.00000
|
|
40 -3.5519 2.00000
|
|
41 -3.5519 2.00000
|
|
42 -3.5215 2.00000
|
|
43 -3.5215 2.00000
|
|
44 -3.2758 2.00000
|
|
45 -3.2758 2.00000
|
|
46 -3.0801 2.00000
|
|
47 -3.0801 2.00000
|
|
48 -3.0396 2.00000
|
|
49 -2.8686 2.00000
|
|
50 -2.8686 2.00000
|
|
51 -2.8660 2.00000
|
|
52 -2.8206 2.00000
|
|
53 -2.8206 2.00000
|
|
54 -2.6367 2.00000
|
|
55 -2.6367 2.00000
|
|
56 -2.5133 2.00000
|
|
57 -2.5127 2.00000
|
|
58 -2.5127 2.00000
|
|
59 -2.4530 2.00000
|
|
60 -2.4530 2.00000
|
|
61 -2.3779 2.00000
|
|
62 -2.3779 2.00000
|
|
63 -2.3138 2.00000
|
|
64 -2.3138 2.00000
|
|
65 -0.0728 2.00000
|
|
66 -0.0728 2.00000
|
|
67 0.0841 2.00000
|
|
68 0.2600 2.00000
|
|
69 0.2600 2.00000
|
|
70 0.3282 2.00000
|
|
71 0.3282 2.00000
|
|
72 0.3490 2.00000
|
|
73 0.3686 2.00000
|
|
74 0.5520 2.00000
|
|
75 0.5520 2.00000
|
|
76 0.6154 2.00000
|
|
77 0.6154 2.00000
|
|
78 0.6495 2.00000
|
|
79 0.7838 2.00000
|
|
80 0.7838 2.00000
|
|
81 0.8035 2.00000
|
|
82 0.8035 2.00000
|
|
83 0.8856 2.00000
|
|
84 0.8937 2.00000
|
|
85 0.8937 2.00000
|
|
86 0.9448 2.00000
|
|
87 0.9448 2.00000
|
|
88 1.0144 2.00000
|
|
89 1.0144 2.00000
|
|
90 1.0869 2.00000
|
|
91 1.0869 2.00000
|
|
92 1.1017 2.00000
|
|
93 1.1639 2.00000
|
|
94 1.1639 2.00000
|
|
95 1.2351 2.00000
|
|
96 1.2351 2.00000
|
|
97 1.2700 2.00000
|
|
98 1.3618 2.00000
|
|
99 1.3618 2.00000
|
|
100 1.5970 2.00000
|
|
101 1.5970 2.00000
|
|
102 1.8410 2.00000
|
|
103 1.8410 2.00000
|
|
104 1.8515 2.00000
|
|
105 1.8627 2.00000
|
|
106 1.8627 2.00000
|
|
107 1.9339 2.00000
|
|
108 1.9995 2.00000
|
|
109 1.9995 2.00000
|
|
110 2.1253 2.00000
|
|
111 2.1445 2.00000
|
|
112 2.1957 2.00000
|
|
113 2.1957 2.00000
|
|
114 2.3275 2.00000
|
|
115 2.3275 2.00000
|
|
116 2.7975 2.00000
|
|
117 2.7975 2.00000
|
|
118 2.9029 2.00000
|
|
119 2.9029 2.00000
|
|
120 2.9713 2.00000
|
|
121 2.9996 2.00000
|
|
122 2.9996 2.00000
|
|
123 3.1143 2.00000
|
|
124 3.1928 2.00000
|
|
125 3.1928 2.00000
|
|
126 3.3290 2.00000
|
|
127 3.3773 2.00000
|
|
128 3.3773 2.00000
|
|
129 3.5760 2.00000
|
|
130 3.5760 2.00000
|
|
131 3.5965 2.00000
|
|
132 3.5965 2.00000
|
|
133 3.6091 2.00000
|
|
134 3.6091 2.00000
|
|
135 3.6221 2.00000
|
|
136 3.6221 2.00000
|
|
137 3.6461 2.00000
|
|
138 3.6461 2.00000
|
|
139 3.6644 2.00000
|
|
140 3.6644 2.00000
|
|
141 3.8287 2.00000
|
|
142 3.8287 2.00000
|
|
143 3.8950 2.00000
|
|
144 3.8950 2.00000
|
|
145 4.0742 2.00000
|
|
146 4.0742 2.00000
|
|
147 4.0974 2.00000
|
|
148 4.0974 2.00000
|
|
149 4.1019 2.00000
|
|
150 4.1019 2.00000
|
|
151 4.1674 2.00000
|
|
152 4.2178 2.00000
|
|
153 4.2178 2.00000
|
|
154 4.3279 2.00000
|
|
155 4.3279 2.00000
|
|
156 4.3810 2.00000
|
|
157 4.3810 2.00000
|
|
158 4.4186 2.00000
|
|
159 4.4340 2.00000
|
|
160 4.4340 2.00000
|
|
161 4.4964 2.00000
|
|
162 4.4964 2.00000
|
|
163 4.5353 2.00000
|
|
164 4.5353 2.00000
|
|
165 4.5540 2.00000
|
|
166 4.5540 2.00000
|
|
167 4.5976 2.00000
|
|
168 4.5976 2.00000
|
|
169 4.7542 2.00000
|
|
170 4.8130 2.00000
|
|
171 4.8130 2.00000
|
|
172 4.8665 2.00000
|
|
173 4.8665 2.00000
|
|
174 5.0416 2.00000
|
|
175 5.1392 2.00000
|
|
176 5.1392 2.00000
|
|
177 5.1473 2.00000
|
|
178 5.1689 2.00000
|
|
179 5.1689 2.00000
|
|
180 5.1799 2.00000
|
|
181 5.1799 2.00000
|
|
182 5.3089 2.00000
|
|
183 5.3089 2.00000
|
|
184 5.3146 2.00000
|
|
185 5.3336 2.00000
|
|
186 5.3414 2.00000
|
|
187 5.3460 2.00000
|
|
188 5.3460 2.00000
|
|
189 5.5383 2.00000
|
|
190 5.5383 2.00000
|
|
191 5.6035 2.00000
|
|
192 5.6080 2.00000
|
|
193 5.6496 2.00000
|
|
194 5.8015 2.00000
|
|
195 5.8015 2.00000
|
|
196 5.8145 2.00000
|
|
197 5.8145 2.00000
|
|
198 5.8753 2.00000
|
|
199 5.8753 2.00000
|
|
200 6.0338 2.00000
|
|
201 6.0338 2.00000
|
|
202 6.0608 2.00000
|
|
203 6.0608 2.00000
|
|
204 6.0957 2.00000
|
|
205 6.0957 2.00000
|
|
206 6.1399 2.00000
|
|
207 6.1399 2.00000
|
|
208 6.1525 2.00000
|
|
209 6.1780 2.00000
|
|
210 6.2475 2.00000
|
|
211 6.2475 2.00000
|
|
212 6.2580 2.00000
|
|
213 6.2867 2.00000
|
|
214 6.2867 2.00000
|
|
215 6.3014 2.00000
|
|
216 6.3056 2.00000
|
|
217 6.3491 2.00000
|
|
218 6.3782 2.00000
|
|
219 6.3782 2.00000
|
|
220 6.4387 2.00000
|
|
221 6.4387 2.00000
|
|
222 6.4851 2.00000
|
|
223 6.4851 2.00000
|
|
224 6.5071 2.00000
|
|
225 6.5147 2.00000
|
|
226 6.5430 2.00000
|
|
227 6.5430 2.00000
|
|
228 6.5700 2.00000
|
|
229 6.5745 2.00000
|
|
230 6.5745 2.00000
|
|
231 6.5829 2.00000
|
|
232 6.6971 2.00000
|
|
233 6.7219 2.00000
|
|
234 6.7219 2.00000
|
|
235 6.7385 2.00000
|
|
236 6.8296 2.00000
|
|
237 6.8912 2.00000
|
|
238 6.8912 2.00000
|
|
239 6.9544 2.00000
|
|
240 7.0139 2.00000
|
|
241 7.0139 2.00000
|
|
242 7.0455 2.00000
|
|
243 7.1184 2.00000
|
|
244 7.2028 2.00000
|
|
245 7.2028 2.00000
|
|
246 7.2327 2.00000
|
|
247 7.2327 2.00000
|
|
248 7.3052 2.00000
|
|
249 7.3241 2.00000
|
|
250 7.3877 2.00000
|
|
251 7.3936 2.00000
|
|
252 7.3936 2.00000
|
|
253 7.6237 2.00000
|
|
254 7.6800 2.00000
|
|
255 7.6851 2.00000
|
|
256 7.9184 2.00000
|
|
257 10.7375 0.00000
|
|
258 10.8165 0.00000
|
|
259 11.0423 0.00000
|
|
260 11.0423 0.00000
|
|
261 11.1377 0.00000
|
|
262 11.1824 0.00000
|
|
263 11.1824 0.00000
|
|
264 11.3586 0.00000
|
|
265 11.6340 0.00000
|
|
266 11.6340 0.00000
|
|
267 11.6807 0.00000
|
|
268 11.6807 0.00000
|
|
269 11.8408 0.00000
|
|
270 11.8408 0.00000
|
|
271 11.8824 0.00000
|
|
272 11.8824 0.00000
|
|
273 11.9352 0.00000
|
|
274 11.9352 0.00000
|
|
275 12.0070 0.00000
|
|
276 12.0070 0.00000
|
|
277 12.1349 0.00000
|
|
278 12.1349 0.00000
|
|
279 12.2162 0.00000
|
|
280 12.2615 0.00000
|
|
281 12.2615 0.00000
|
|
282 12.3921 0.00000
|
|
283 12.3921 0.00000
|
|
284 12.4821 0.00000
|
|
285 12.4821 0.00000
|
|
286 12.5699 0.00000
|
|
287 12.5699 0.00000
|
|
288 12.6967 0.00000
|
|
289 12.8719 0.00000
|
|
290 12.8719 0.00000
|
|
291 12.8746 0.00000
|
|
292 12.8882 0.00000
|
|
293 13.0708 0.00000
|
|
294 13.0708 0.00000
|
|
295 13.1039 0.00000
|
|
296 13.2849 0.00000
|
|
297 13.2849 0.00000
|
|
298 13.2883 0.00000
|
|
299 13.2883 0.00000
|
|
300 13.3233 0.00000
|
|
301 13.3740 0.00000
|
|
302 13.3740 0.00000
|
|
303 13.5023 0.00000
|
|
304 13.5998 0.00000
|
|
305 13.6120 0.00000
|
|
306 13.6120 0.00000
|
|
307 13.7659 0.00000
|
|
308 13.8180 0.00000
|
|
309 13.8180 0.00000
|
|
310 13.8570 0.00000
|
|
311 13.8996 0.00000
|
|
312 13.8996 0.00000
|
|
313 13.9529 0.00000
|
|
314 13.9529 0.00000
|
|
315 14.0670 0.00000
|
|
316 14.1307 0.00000
|
|
317 14.1307 0.00000
|
|
318 14.2294 0.00000
|
|
319 14.2294 0.00000
|
|
320 14.2777 0.00000
|
|
321 14.2777 0.00000
|
|
322 14.3653 0.00000
|
|
323 14.3707 0.00000
|
|
324 14.3841 0.00000
|
|
325 14.3841 0.00000
|
|
326 14.5394 0.00000
|
|
327 14.5394 0.00000
|
|
328 14.5470 0.00000
|
|
329 14.5470 0.00000
|
|
330 14.5568 0.00000
|
|
331 14.5842 0.00000
|
|
332 14.6936 0.00000
|
|
333 14.6937 0.00000
|
|
334 14.7423 0.00000
|
|
335 14.7441 0.00000
|
|
336 14.7453 0.00000
|
|
|
|
k-point 11 : 0.3333 0.3333 0.3333
|
|
band No. band energies occupation
|
|
1 -6.9941 2.00000
|
|
2 -6.7283 2.00000
|
|
3 -6.6400 2.00000
|
|
4 -6.5957 2.00000
|
|
5 -6.3781 2.00000
|
|
6 -6.3329 2.00000
|
|
7 -6.2463 2.00000
|
|
8 -5.9878 2.00000
|
|
9 -5.6978 2.00000
|
|
10 -5.3715 2.00000
|
|
11 -5.3182 2.00000
|
|
12 -5.2897 2.00000
|
|
13 -5.0922 2.00000
|
|
14 -5.0466 2.00000
|
|
15 -5.0011 2.00000
|
|
16 -4.9715 2.00000
|
|
17 -4.9189 2.00000
|
|
18 -4.8442 2.00000
|
|
19 -4.7618 2.00000
|
|
20 -4.6820 2.00000
|
|
21 -4.6812 2.00000
|
|
22 -4.6113 2.00000
|
|
23 -4.5207 2.00000
|
|
24 -4.3967 2.00000
|
|
25 -4.3388 2.00000
|
|
26 -4.1711 2.00000
|
|
27 -4.1690 2.00000
|
|
28 -4.1547 2.00000
|
|
29 -4.0742 2.00000
|
|
30 -3.9219 2.00000
|
|
31 -3.9143 2.00000
|
|
32 -3.8561 2.00000
|
|
33 -3.8524 2.00000
|
|
34 -3.8464 2.00000
|
|
35 -3.7550 2.00000
|
|
36 -3.6414 2.00000
|
|
37 -3.6238 2.00000
|
|
38 -3.5738 2.00000
|
|
39 -3.5173 2.00000
|
|
40 -3.4658 2.00000
|
|
41 -3.4258 2.00000
|
|
42 -3.3734 2.00000
|
|
43 -3.3211 2.00000
|
|
44 -3.2494 2.00000
|
|
45 -3.1928 2.00000
|
|
46 -3.1398 2.00000
|
|
47 -3.0832 2.00000
|
|
48 -2.9745 2.00000
|
|
49 -2.8654 2.00000
|
|
50 -2.8237 2.00000
|
|
51 -2.8185 2.00000
|
|
52 -2.8120 2.00000
|
|
53 -2.8047 2.00000
|
|
54 -2.6656 2.00000
|
|
55 -2.6456 2.00000
|
|
56 -2.6185 2.00000
|
|
57 -2.5837 2.00000
|
|
58 -2.5428 2.00000
|
|
59 -2.5128 2.00000
|
|
60 -2.4770 2.00000
|
|
61 -2.4551 2.00000
|
|
62 -2.4161 2.00000
|
|
63 -2.3790 2.00000
|
|
64 -2.3763 2.00000
|
|
65 -0.0042 2.00000
|
|
66 0.1224 2.00000
|
|
67 0.2644 2.00000
|
|
68 0.2801 2.00000
|
|
69 0.2847 2.00000
|
|
70 0.3230 2.00000
|
|
71 0.3419 2.00000
|
|
72 0.4411 2.00000
|
|
73 0.4501 2.00000
|
|
74 0.4592 2.00000
|
|
75 0.5220 2.00000
|
|
76 0.5487 2.00000
|
|
77 0.6006 2.00000
|
|
78 0.6175 2.00000
|
|
79 0.6497 2.00000
|
|
80 0.7047 2.00000
|
|
81 0.7169 2.00000
|
|
82 0.8082 2.00000
|
|
83 0.8426 2.00000
|
|
84 0.8905 2.00000
|
|
85 0.8968 2.00000
|
|
86 0.9427 2.00000
|
|
87 1.0149 2.00000
|
|
88 1.0165 2.00000
|
|
89 1.0418 2.00000
|
|
90 1.0485 2.00000
|
|
91 1.1279 2.00000
|
|
92 1.1550 2.00000
|
|
93 1.2197 2.00000
|
|
94 1.2341 2.00000
|
|
95 1.2412 2.00000
|
|
96 1.2487 2.00000
|
|
97 1.2655 2.00000
|
|
98 1.2752 2.00000
|
|
99 1.2762 2.00000
|
|
100 1.3748 2.00000
|
|
101 1.3761 2.00000
|
|
102 1.7947 2.00000
|
|
103 1.8343 2.00000
|
|
104 1.8415 2.00000
|
|
105 1.8597 2.00000
|
|
106 1.9521 2.00000
|
|
107 1.9891 2.00000
|
|
108 2.1250 2.00000
|
|
109 2.1377 2.00000
|
|
110 2.1392 2.00000
|
|
111 2.1603 2.00000
|
|
112 2.1613 2.00000
|
|
113 2.1989 2.00000
|
|
114 2.2163 2.00000
|
|
115 2.5075 2.00000
|
|
116 2.6478 2.00000
|
|
117 2.6512 2.00000
|
|
118 2.7578 2.00000
|
|
119 2.7823 2.00000
|
|
120 2.8230 2.00000
|
|
121 2.9715 2.00000
|
|
122 2.9763 2.00000
|
|
123 3.1224 2.00000
|
|
124 3.1231 2.00000
|
|
125 3.1271 2.00000
|
|
126 3.1376 2.00000
|
|
127 3.1538 2.00000
|
|
128 3.1909 2.00000
|
|
129 3.3681 2.00000
|
|
130 3.3700 2.00000
|
|
131 3.3794 2.00000
|
|
132 3.3925 2.00000
|
|
133 3.4675 2.00000
|
|
134 3.5521 2.00000
|
|
135 3.5648 2.00000
|
|
136 3.5850 2.00000
|
|
137 3.6603 2.00000
|
|
138 3.7484 2.00000
|
|
139 3.9050 2.00000
|
|
140 3.9085 2.00000
|
|
141 3.9441 2.00000
|
|
142 3.9763 2.00000
|
|
143 3.9796 2.00000
|
|
144 4.0265 2.00000
|
|
145 4.1614 2.00000
|
|
146 4.1641 2.00000
|
|
147 4.1686 2.00000
|
|
148 4.2165 2.00000
|
|
149 4.2556 2.00000
|
|
150 4.2816 2.00000
|
|
151 4.3467 2.00000
|
|
152 4.3541 2.00000
|
|
153 4.3603 2.00000
|
|
154 4.3808 2.00000
|
|
155 4.4258 2.00000
|
|
156 4.4354 2.00000
|
|
157 4.5034 2.00000
|
|
158 4.5050 2.00000
|
|
159 4.5127 2.00000
|
|
160 4.5198 2.00000
|
|
161 4.5206 2.00000
|
|
162 4.5768 2.00000
|
|
163 4.5948 2.00000
|
|
164 4.7045 2.00000
|
|
165 4.7159 2.00000
|
|
166 4.7583 2.00000
|
|
167 4.7914 2.00000
|
|
168 4.8088 2.00000
|
|
169 4.8831 2.00000
|
|
170 4.9125 2.00000
|
|
171 4.9524 2.00000
|
|
172 4.9591 2.00000
|
|
173 5.0417 2.00000
|
|
174 5.1150 2.00000
|
|
175 5.1277 2.00000
|
|
176 5.1450 2.00000
|
|
177 5.1451 2.00000
|
|
178 5.1736 2.00000
|
|
179 5.1812 2.00000
|
|
180 5.2380 2.00000
|
|
181 5.2576 2.00000
|
|
182 5.3032 2.00000
|
|
183 5.3045 2.00000
|
|
184 5.3104 2.00000
|
|
185 5.3157 2.00000
|
|
186 5.3247 2.00000
|
|
187 5.3286 2.00000
|
|
188 5.4303 2.00000
|
|
189 5.4460 2.00000
|
|
190 5.4946 2.00000
|
|
191 5.5266 2.00000
|
|
192 5.6049 2.00000
|
|
193 5.6070 2.00000
|
|
194 5.6407 2.00000
|
|
195 5.7321 2.00000
|
|
196 5.8016 2.00000
|
|
197 5.8177 2.00000
|
|
198 5.8377 2.00000
|
|
199 5.9303 2.00000
|
|
200 5.9352 2.00000
|
|
201 5.9379 2.00000
|
|
202 5.9807 2.00000
|
|
203 6.0236 2.00000
|
|
204 6.0612 2.00000
|
|
205 6.0811 2.00000
|
|
206 6.0968 2.00000
|
|
207 6.1069 2.00000
|
|
208 6.1334 2.00000
|
|
209 6.1386 2.00000
|
|
210 6.1491 2.00000
|
|
211 6.1535 2.00000
|
|
212 6.1590 2.00000
|
|
213 6.1817 2.00000
|
|
214 6.2104 2.00000
|
|
215 6.2587 2.00000
|
|
216 6.3351 2.00000
|
|
217 6.3452 2.00000
|
|
218 6.3674 2.00000
|
|
219 6.3835 2.00000
|
|
220 6.4012 2.00000
|
|
221 6.4398 2.00000
|
|
222 6.4479 2.00000
|
|
223 6.4689 2.00000
|
|
224 6.4991 2.00000
|
|
225 6.5031 2.00000
|
|
226 6.5473 2.00000
|
|
227 6.5511 2.00000
|
|
228 6.5531 2.00000
|
|
229 6.5759 2.00000
|
|
230 6.5781 2.00000
|
|
231 6.5782 2.00000
|
|
232 6.6298 2.00000
|
|
233 6.6383 2.00000
|
|
234 6.6618 2.00000
|
|
235 6.7058 2.00000
|
|
236 6.7645 2.00000
|
|
237 6.7810 2.00000
|
|
238 6.7831 2.00000
|
|
239 6.8016 2.00000
|
|
240 6.8017 2.00000
|
|
241 6.9299 2.00000
|
|
242 6.9522 2.00000
|
|
243 7.0303 2.00000
|
|
244 7.0441 2.00000
|
|
245 7.0970 2.00000
|
|
246 7.1192 2.00000
|
|
247 7.1781 2.00000
|
|
248 7.3203 2.00000
|
|
249 7.3886 2.00000
|
|
250 7.3903 2.00000
|
|
251 7.3984 2.00000
|
|
252 7.4298 2.00000
|
|
253 7.5095 2.00000
|
|
254 7.6489 2.00000
|
|
255 7.6849 2.00000
|
|
256 7.8113 2.00000
|
|
257 10.9189 0.00000
|
|
258 11.0694 0.00000
|
|
259 11.1273 0.00000
|
|
260 11.1507 0.00000
|
|
261 11.2923 0.00000
|
|
262 11.3267 0.00000
|
|
263 11.3465 0.00000
|
|
264 11.5297 0.00000
|
|
265 11.5608 0.00000
|
|
266 11.5667 0.00000
|
|
267 11.6419 0.00000
|
|
268 11.6687 0.00000
|
|
269 11.6693 0.00000
|
|
270 11.6710 0.00000
|
|
271 11.6986 0.00000
|
|
272 11.7516 0.00000
|
|
273 11.8178 0.00000
|
|
274 11.8936 0.00000
|
|
275 11.9045 0.00000
|
|
276 11.9926 0.00000
|
|
277 12.0342 0.00000
|
|
278 12.1067 0.00000
|
|
279 12.2275 0.00000
|
|
280 12.4348 0.00000
|
|
281 12.4650 0.00000
|
|
282 12.6680 0.00000
|
|
283 12.6995 0.00000
|
|
284 12.8231 0.00000
|
|
285 12.8854 0.00000
|
|
286 12.9482 0.00000
|
|
287 13.0025 0.00000
|
|
288 13.0082 0.00000
|
|
289 13.0243 0.00000
|
|
290 13.0577 0.00000
|
|
291 13.1107 0.00000
|
|
292 13.1289 0.00000
|
|
293 13.2151 0.00000
|
|
294 13.2244 0.00000
|
|
295 13.2746 0.00000
|
|
296 13.2796 0.00000
|
|
297 13.2889 0.00000
|
|
298 13.3232 0.00000
|
|
299 13.3235 0.00000
|
|
300 13.4706 0.00000
|
|
301 13.5900 0.00000
|
|
302 13.6157 0.00000
|
|
303 13.6532 0.00000
|
|
304 13.6537 0.00000
|
|
305 13.6980 0.00000
|
|
306 13.7116 0.00000
|
|
307 13.7973 0.00000
|
|
308 13.8397 0.00000
|
|
309 13.8534 0.00000
|
|
310 13.8774 0.00000
|
|
311 13.8970 0.00000
|
|
312 13.9042 0.00000
|
|
313 13.9105 0.00000
|
|
314 14.0213 0.00000
|
|
315 14.0461 0.00000
|
|
316 14.0611 0.00000
|
|
317 14.0745 0.00000
|
|
318 14.1083 0.00000
|
|
319 14.1282 0.00000
|
|
320 14.1389 0.00000
|
|
321 14.1498 0.00000
|
|
322 14.2177 0.00000
|
|
323 14.2214 0.00000
|
|
324 14.2283 0.00000
|
|
325 14.2937 0.00000
|
|
326 14.3118 0.00000
|
|
327 14.3145 0.00000
|
|
328 14.3868 0.00000
|
|
329 14.3962 0.00000
|
|
330 14.4787 0.00000
|
|
331 14.5473 0.00000
|
|
332 14.5820 0.00000
|
|
333 14.7044 0.00000
|
|
334 14.7093 0.00000
|
|
335 14.7109 0.00000
|
|
336 14.7242 0.00000
|
|
|
|
k-point 12 : -0.3333 -0.3333 0.3333
|
|
band No. band energies occupation
|
|
1 -6.9940 2.00000
|
|
2 -6.7282 2.00000
|
|
3 -6.6403 2.00000
|
|
4 -6.5960 2.00000
|
|
5 -6.3784 2.00000
|
|
6 -6.3331 2.00000
|
|
7 -6.2457 2.00000
|
|
8 -5.9872 2.00000
|
|
9 -5.6976 2.00000
|
|
10 -5.3720 2.00000
|
|
11 -5.3187 2.00000
|
|
12 -5.2887 2.00000
|
|
13 -5.0918 2.00000
|
|
14 -5.0455 2.00000
|
|
15 -5.0001 2.00000
|
|
16 -4.9711 2.00000
|
|
17 -4.9210 2.00000
|
|
18 -4.8437 2.00000
|
|
19 -4.7628 2.00000
|
|
20 -4.6841 2.00000
|
|
21 -4.6821 2.00000
|
|
22 -4.6121 2.00000
|
|
23 -4.5218 2.00000
|
|
24 -4.3991 2.00000
|
|
25 -4.3370 2.00000
|
|
26 -4.1714 2.00000
|
|
27 -4.1695 2.00000
|
|
28 -4.1551 2.00000
|
|
29 -4.0694 2.00000
|
|
30 -3.9224 2.00000
|
|
31 -3.9135 2.00000
|
|
32 -3.8554 2.00000
|
|
33 -3.8515 2.00000
|
|
34 -3.8455 2.00000
|
|
35 -3.7534 2.00000
|
|
36 -3.6431 2.00000
|
|
37 -3.6228 2.00000
|
|
38 -3.5703 2.00000
|
|
39 -3.5206 2.00000
|
|
40 -3.4648 2.00000
|
|
41 -3.4282 2.00000
|
|
42 -3.3699 2.00000
|
|
43 -3.3198 2.00000
|
|
44 -3.2512 2.00000
|
|
45 -3.1884 2.00000
|
|
46 -3.1427 2.00000
|
|
47 -3.0839 2.00000
|
|
48 -2.9818 2.00000
|
|
49 -2.8640 2.00000
|
|
50 -2.8248 2.00000
|
|
51 -2.8194 2.00000
|
|
52 -2.8075 2.00000
|
|
53 -2.8072 2.00000
|
|
54 -2.6661 2.00000
|
|
55 -2.6482 2.00000
|
|
56 -2.6194 2.00000
|
|
57 -2.5887 2.00000
|
|
58 -2.5409 2.00000
|
|
59 -2.5162 2.00000
|
|
60 -2.4726 2.00000
|
|
61 -2.4531 2.00000
|
|
62 -2.4132 2.00000
|
|
63 -2.3789 2.00000
|
|
64 -2.3755 2.00000
|
|
65 -0.0111 2.00000
|
|
66 0.1554 2.00000
|
|
67 0.2782 2.00000
|
|
68 0.2831 2.00000
|
|
69 0.2909 2.00000
|
|
70 0.3342 2.00000
|
|
71 0.3506 2.00000
|
|
72 0.4142 2.00000
|
|
73 0.4417 2.00000
|
|
74 0.4499 2.00000
|
|
75 0.5195 2.00000
|
|
76 0.5282 2.00000
|
|
77 0.5882 2.00000
|
|
78 0.6050 2.00000
|
|
79 0.6503 2.00000
|
|
80 0.7072 2.00000
|
|
81 0.7158 2.00000
|
|
82 0.7921 2.00000
|
|
83 0.8492 2.00000
|
|
84 0.8959 2.00000
|
|
85 0.8993 2.00000
|
|
86 0.9259 2.00000
|
|
87 1.0011 2.00000
|
|
88 1.0354 2.00000
|
|
89 1.0467 2.00000
|
|
90 1.0606 2.00000
|
|
91 1.1253 2.00000
|
|
92 1.1481 2.00000
|
|
93 1.2065 2.00000
|
|
94 1.2396 2.00000
|
|
95 1.2466 2.00000
|
|
96 1.2563 2.00000
|
|
97 1.2646 2.00000
|
|
98 1.2887 2.00000
|
|
99 1.2926 2.00000
|
|
100 1.3650 2.00000
|
|
101 1.3723 2.00000
|
|
102 1.7974 2.00000
|
|
103 1.8286 2.00000
|
|
104 1.8359 2.00000
|
|
105 1.8679 2.00000
|
|
106 1.9544 2.00000
|
|
107 1.9884 2.00000
|
|
108 2.1237 2.00000
|
|
109 2.1244 2.00000
|
|
110 2.1421 2.00000
|
|
111 2.1625 2.00000
|
|
112 2.1856 2.00000
|
|
113 2.2111 2.00000
|
|
114 2.2172 2.00000
|
|
115 2.5395 2.00000
|
|
116 2.6568 2.00000
|
|
117 2.6641 2.00000
|
|
118 2.7616 2.00000
|
|
119 2.7849 2.00000
|
|
120 2.8131 2.00000
|
|
121 2.9578 2.00000
|
|
122 2.9858 2.00000
|
|
123 3.0926 2.00000
|
|
124 3.1124 2.00000
|
|
125 3.1193 2.00000
|
|
126 3.1242 2.00000
|
|
127 3.1386 2.00000
|
|
128 3.1980 2.00000
|
|
129 3.3632 2.00000
|
|
130 3.3736 2.00000
|
|
131 3.3770 2.00000
|
|
132 3.3869 2.00000
|
|
133 3.4332 2.00000
|
|
134 3.5193 2.00000
|
|
135 3.5626 2.00000
|
|
136 3.5834 2.00000
|
|
137 3.6334 2.00000
|
|
138 3.7084 2.00000
|
|
139 3.9278 2.00000
|
|
140 3.9305 2.00000
|
|
141 3.9747 2.00000
|
|
142 3.9897 2.00000
|
|
143 3.9986 2.00000
|
|
144 4.0147 2.00000
|
|
145 4.1504 2.00000
|
|
146 4.1672 2.00000
|
|
147 4.1837 2.00000
|
|
148 4.2306 2.00000
|
|
149 4.2767 2.00000
|
|
150 4.3310 2.00000
|
|
151 4.3461 2.00000
|
|
152 4.3496 2.00000
|
|
153 4.3730 2.00000
|
|
154 4.3912 2.00000
|
|
155 4.4177 2.00000
|
|
156 4.4561 2.00000
|
|
157 4.4860 2.00000
|
|
158 4.4979 2.00000
|
|
159 4.5190 2.00000
|
|
160 4.5202 2.00000
|
|
161 4.5626 2.00000
|
|
162 4.5744 2.00000
|
|
163 4.5822 2.00000
|
|
164 4.6833 2.00000
|
|
165 4.7047 2.00000
|
|
166 4.7646 2.00000
|
|
167 4.7663 2.00000
|
|
168 4.7822 2.00000
|
|
169 4.8904 2.00000
|
|
170 4.9174 2.00000
|
|
171 4.9498 2.00000
|
|
172 4.9528 2.00000
|
|
173 5.0566 2.00000
|
|
174 5.1328 2.00000
|
|
175 5.1379 2.00000
|
|
176 5.1405 2.00000
|
|
177 5.1679 2.00000
|
|
178 5.1730 2.00000
|
|
179 5.1743 2.00000
|
|
180 5.2208 2.00000
|
|
181 5.2651 2.00000
|
|
182 5.2994 2.00000
|
|
183 5.3073 2.00000
|
|
184 5.3159 2.00000
|
|
185 5.3163 2.00000
|
|
186 5.3208 2.00000
|
|
187 5.3224 2.00000
|
|
188 5.4224 2.00000
|
|
189 5.4230 2.00000
|
|
190 5.4722 2.00000
|
|
191 5.5295 2.00000
|
|
192 5.6056 2.00000
|
|
193 5.6065 2.00000
|
|
194 5.6465 2.00000
|
|
195 5.7291 2.00000
|
|
196 5.8134 2.00000
|
|
197 5.8218 2.00000
|
|
198 5.8482 2.00000
|
|
199 5.9272 2.00000
|
|
200 5.9329 2.00000
|
|
201 5.9486 2.00000
|
|
202 5.9849 2.00000
|
|
203 6.0263 2.00000
|
|
204 6.0641 2.00000
|
|
205 6.0754 2.00000
|
|
206 6.0803 2.00000
|
|
207 6.0908 2.00000
|
|
208 6.1271 2.00000
|
|
209 6.1315 2.00000
|
|
210 6.1406 2.00000
|
|
211 6.1440 2.00000
|
|
212 6.1461 2.00000
|
|
213 6.1903 2.00000
|
|
214 6.2053 2.00000
|
|
215 6.2578 2.00000
|
|
216 6.3311 2.00000
|
|
217 6.3596 2.00000
|
|
218 6.3681 2.00000
|
|
219 6.3853 2.00000
|
|
220 6.4089 2.00000
|
|
221 6.4494 2.00000
|
|
222 6.4573 2.00000
|
|
223 6.4765 2.00000
|
|
224 6.5009 2.00000
|
|
225 6.5049 2.00000
|
|
226 6.5463 2.00000
|
|
227 6.5639 2.00000
|
|
228 6.5726 2.00000
|
|
229 6.5780 2.00000
|
|
230 6.5790 2.00000
|
|
231 6.5879 2.00000
|
|
232 6.6286 2.00000
|
|
233 6.6342 2.00000
|
|
234 6.6469 2.00000
|
|
235 6.7136 2.00000
|
|
236 6.7378 2.00000
|
|
237 6.7713 2.00000
|
|
238 6.7736 2.00000
|
|
239 6.7835 2.00000
|
|
240 6.8124 2.00000
|
|
241 6.9182 2.00000
|
|
242 6.9423 2.00000
|
|
243 7.0437 2.00000
|
|
244 7.0439 2.00000
|
|
245 7.1050 2.00000
|
|
246 7.1116 2.00000
|
|
247 7.1691 2.00000
|
|
248 7.3181 2.00000
|
|
249 7.3854 2.00000
|
|
250 7.3873 2.00000
|
|
251 7.4221 2.00000
|
|
252 7.4433 2.00000
|
|
253 7.5235 2.00000
|
|
254 7.6379 2.00000
|
|
255 7.6864 2.00000
|
|
256 7.8114 2.00000
|
|
257 10.9442 0.00000
|
|
258 11.0474 0.00000
|
|
259 11.1536 0.00000
|
|
260 11.1724 0.00000
|
|
261 11.2836 0.00000
|
|
262 11.2974 0.00000
|
|
263 11.3221 0.00000
|
|
264 11.5197 0.00000
|
|
265 11.5544 0.00000
|
|
266 11.5975 0.00000
|
|
267 11.5978 0.00000
|
|
268 11.6397 0.00000
|
|
269 11.6535 0.00000
|
|
270 11.6645 0.00000
|
|
271 11.7066 0.00000
|
|
272 11.8012 0.00000
|
|
273 11.8085 0.00000
|
|
274 11.9229 0.00000
|
|
275 11.9257 0.00000
|
|
276 11.9618 0.00000
|
|
277 12.0268 0.00000
|
|
278 12.1268 0.00000
|
|
279 12.2506 0.00000
|
|
280 12.4247 0.00000
|
|
281 12.4420 0.00000
|
|
282 12.6661 0.00000
|
|
283 12.7015 0.00000
|
|
284 12.8225 0.00000
|
|
285 12.8771 0.00000
|
|
286 12.9619 0.00000
|
|
287 12.9858 0.00000
|
|
288 13.0290 0.00000
|
|
289 13.0369 0.00000
|
|
290 13.0563 0.00000
|
|
291 13.1170 0.00000
|
|
292 13.1258 0.00000
|
|
293 13.2178 0.00000
|
|
294 13.2277 0.00000
|
|
295 13.2640 0.00000
|
|
296 13.2776 0.00000
|
|
297 13.2793 0.00000
|
|
298 13.3270 0.00000
|
|
299 13.3356 0.00000
|
|
300 13.4658 0.00000
|
|
301 13.5684 0.00000
|
|
302 13.6034 0.00000
|
|
303 13.6686 0.00000
|
|
304 13.6826 0.00000
|
|
305 13.6886 0.00000
|
|
306 13.6932 0.00000
|
|
307 13.8212 0.00000
|
|
308 13.8372 0.00000
|
|
309 13.8449 0.00000
|
|
310 13.8844 0.00000
|
|
311 13.8872 0.00000
|
|
312 13.8988 0.00000
|
|
313 13.9059 0.00000
|
|
314 14.0490 0.00000
|
|
315 14.0541 0.00000
|
|
316 14.0568 0.00000
|
|
317 14.0725 0.00000
|
|
318 14.1382 0.00000
|
|
319 14.1402 0.00000
|
|
320 14.1509 0.00000
|
|
321 14.1637 0.00000
|
|
322 14.2030 0.00000
|
|
323 14.2037 0.00000
|
|
324 14.2156 0.00000
|
|
325 14.3006 0.00000
|
|
326 14.3092 0.00000
|
|
327 14.3419 0.00000
|
|
328 14.3779 0.00000
|
|
329 14.4096 0.00000
|
|
330 14.4802 0.00000
|
|
331 14.5486 0.00000
|
|
332 14.5770 0.00000
|
|
333 14.6269 0.00000
|
|
334 14.6848 0.00000
|
|
335 14.6905 0.00000
|
|
336 14.7094 0.00000
|
|
|
|
k-point 13 : -0.3333 0.3333 -0.3333
|
|
band No. band energies occupation
|
|
1 -6.9940 2.00000
|
|
2 -6.7282 2.00000
|
|
3 -6.6403 2.00000
|
|
4 -6.5960 2.00000
|
|
5 -6.3784 2.00000
|
|
6 -6.3331 2.00000
|
|
7 -6.2457 2.00000
|
|
8 -5.9872 2.00000
|
|
9 -5.6976 2.00000
|
|
10 -5.3720 2.00000
|
|
11 -5.3187 2.00000
|
|
12 -5.2887 2.00000
|
|
13 -5.0918 2.00000
|
|
14 -5.0455 2.00000
|
|
15 -5.0001 2.00000
|
|
16 -4.9711 2.00000
|
|
17 -4.9210 2.00000
|
|
18 -4.8437 2.00000
|
|
19 -4.7628 2.00000
|
|
20 -4.6841 2.00000
|
|
21 -4.6821 2.00000
|
|
22 -4.6121 2.00000
|
|
23 -4.5218 2.00000
|
|
24 -4.3991 2.00000
|
|
25 -4.3370 2.00000
|
|
26 -4.1714 2.00000
|
|
27 -4.1695 2.00000
|
|
28 -4.1551 2.00000
|
|
29 -4.0694 2.00000
|
|
30 -3.9224 2.00000
|
|
31 -3.9135 2.00000
|
|
32 -3.8554 2.00000
|
|
33 -3.8515 2.00000
|
|
34 -3.8455 2.00000
|
|
35 -3.7534 2.00000
|
|
36 -3.6431 2.00000
|
|
37 -3.6228 2.00000
|
|
38 -3.5703 2.00000
|
|
39 -3.5206 2.00000
|
|
40 -3.4648 2.00000
|
|
41 -3.4282 2.00000
|
|
42 -3.3699 2.00000
|
|
43 -3.3198 2.00000
|
|
44 -3.2512 2.00000
|
|
45 -3.1884 2.00000
|
|
46 -3.1427 2.00000
|
|
47 -3.0839 2.00000
|
|
48 -2.9818 2.00000
|
|
49 -2.8640 2.00000
|
|
50 -2.8248 2.00000
|
|
51 -2.8194 2.00000
|
|
52 -2.8075 2.00000
|
|
53 -2.8072 2.00000
|
|
54 -2.6661 2.00000
|
|
55 -2.6482 2.00000
|
|
56 -2.6194 2.00000
|
|
57 -2.5887 2.00000
|
|
58 -2.5409 2.00000
|
|
59 -2.5162 2.00000
|
|
60 -2.4726 2.00000
|
|
61 -2.4531 2.00000
|
|
62 -2.4132 2.00000
|
|
63 -2.3789 2.00000
|
|
64 -2.3755 2.00000
|
|
65 -0.0111 2.00000
|
|
66 0.1554 2.00000
|
|
67 0.2782 2.00000
|
|
68 0.2831 2.00000
|
|
69 0.2909 2.00000
|
|
70 0.3342 2.00000
|
|
71 0.3506 2.00000
|
|
72 0.4142 2.00000
|
|
73 0.4417 2.00000
|
|
74 0.4499 2.00000
|
|
75 0.5195 2.00000
|
|
76 0.5282 2.00000
|
|
77 0.5882 2.00000
|
|
78 0.6050 2.00000
|
|
79 0.6503 2.00000
|
|
80 0.7072 2.00000
|
|
81 0.7158 2.00000
|
|
82 0.7921 2.00000
|
|
83 0.8492 2.00000
|
|
84 0.8959 2.00000
|
|
85 0.8993 2.00000
|
|
86 0.9259 2.00000
|
|
87 1.0011 2.00000
|
|
88 1.0354 2.00000
|
|
89 1.0467 2.00000
|
|
90 1.0606 2.00000
|
|
91 1.1253 2.00000
|
|
92 1.1481 2.00000
|
|
93 1.2065 2.00000
|
|
94 1.2396 2.00000
|
|
95 1.2466 2.00000
|
|
96 1.2563 2.00000
|
|
97 1.2646 2.00000
|
|
98 1.2887 2.00000
|
|
99 1.2926 2.00000
|
|
100 1.3650 2.00000
|
|
101 1.3723 2.00000
|
|
102 1.7974 2.00000
|
|
103 1.8286 2.00000
|
|
104 1.8359 2.00000
|
|
105 1.8679 2.00000
|
|
106 1.9544 2.00000
|
|
107 1.9884 2.00000
|
|
108 2.1237 2.00000
|
|
109 2.1244 2.00000
|
|
110 2.1421 2.00000
|
|
111 2.1625 2.00000
|
|
112 2.1856 2.00000
|
|
113 2.2111 2.00000
|
|
114 2.2172 2.00000
|
|
115 2.5395 2.00000
|
|
116 2.6568 2.00000
|
|
117 2.6641 2.00000
|
|
118 2.7616 2.00000
|
|
119 2.7849 2.00000
|
|
120 2.8131 2.00000
|
|
121 2.9578 2.00000
|
|
122 2.9858 2.00000
|
|
123 3.0926 2.00000
|
|
124 3.1124 2.00000
|
|
125 3.1193 2.00000
|
|
126 3.1242 2.00000
|
|
127 3.1386 2.00000
|
|
128 3.1980 2.00000
|
|
129 3.3632 2.00000
|
|
130 3.3736 2.00000
|
|
131 3.3770 2.00000
|
|
132 3.3869 2.00000
|
|
133 3.4332 2.00000
|
|
134 3.5193 2.00000
|
|
135 3.5626 2.00000
|
|
136 3.5834 2.00000
|
|
137 3.6334 2.00000
|
|
138 3.7084 2.00000
|
|
139 3.9278 2.00000
|
|
140 3.9305 2.00000
|
|
141 3.9747 2.00000
|
|
142 3.9897 2.00000
|
|
143 3.9986 2.00000
|
|
144 4.0147 2.00000
|
|
145 4.1504 2.00000
|
|
146 4.1672 2.00000
|
|
147 4.1837 2.00000
|
|
148 4.2306 2.00000
|
|
149 4.2767 2.00000
|
|
150 4.3310 2.00000
|
|
151 4.3461 2.00000
|
|
152 4.3496 2.00000
|
|
153 4.3730 2.00000
|
|
154 4.3912 2.00000
|
|
155 4.4177 2.00000
|
|
156 4.4561 2.00000
|
|
157 4.4860 2.00000
|
|
158 4.4979 2.00000
|
|
159 4.5190 2.00000
|
|
160 4.5202 2.00000
|
|
161 4.5626 2.00000
|
|
162 4.5744 2.00000
|
|
163 4.5822 2.00000
|
|
164 4.6833 2.00000
|
|
165 4.7047 2.00000
|
|
166 4.7646 2.00000
|
|
167 4.7663 2.00000
|
|
168 4.7822 2.00000
|
|
169 4.8904 2.00000
|
|
170 4.9174 2.00000
|
|
171 4.9498 2.00000
|
|
172 4.9528 2.00000
|
|
173 5.0566 2.00000
|
|
174 5.1328 2.00000
|
|
175 5.1379 2.00000
|
|
176 5.1405 2.00000
|
|
177 5.1679 2.00000
|
|
178 5.1730 2.00000
|
|
179 5.1743 2.00000
|
|
180 5.2208 2.00000
|
|
181 5.2651 2.00000
|
|
182 5.2994 2.00000
|
|
183 5.3073 2.00000
|
|
184 5.3159 2.00000
|
|
185 5.3163 2.00000
|
|
186 5.3208 2.00000
|
|
187 5.3224 2.00000
|
|
188 5.4224 2.00000
|
|
189 5.4230 2.00000
|
|
190 5.4722 2.00000
|
|
191 5.5295 2.00000
|
|
192 5.6056 2.00000
|
|
193 5.6065 2.00000
|
|
194 5.6465 2.00000
|
|
195 5.7291 2.00000
|
|
196 5.8134 2.00000
|
|
197 5.8218 2.00000
|
|
198 5.8482 2.00000
|
|
199 5.9272 2.00000
|
|
200 5.9329 2.00000
|
|
201 5.9486 2.00000
|
|
202 5.9849 2.00000
|
|
203 6.0263 2.00000
|
|
204 6.0641 2.00000
|
|
205 6.0754 2.00000
|
|
206 6.0803 2.00000
|
|
207 6.0908 2.00000
|
|
208 6.1271 2.00000
|
|
209 6.1315 2.00000
|
|
210 6.1406 2.00000
|
|
211 6.1440 2.00000
|
|
212 6.1461 2.00000
|
|
213 6.1903 2.00000
|
|
214 6.2053 2.00000
|
|
215 6.2578 2.00000
|
|
216 6.3311 2.00000
|
|
217 6.3596 2.00000
|
|
218 6.3681 2.00000
|
|
219 6.3853 2.00000
|
|
220 6.4089 2.00000
|
|
221 6.4494 2.00000
|
|
222 6.4573 2.00000
|
|
223 6.4765 2.00000
|
|
224 6.5009 2.00000
|
|
225 6.5049 2.00000
|
|
226 6.5463 2.00000
|
|
227 6.5639 2.00000
|
|
228 6.5726 2.00000
|
|
229 6.5780 2.00000
|
|
230 6.5790 2.00000
|
|
231 6.5879 2.00000
|
|
232 6.6286 2.00000
|
|
233 6.6342 2.00000
|
|
234 6.6469 2.00000
|
|
235 6.7136 2.00000
|
|
236 6.7378 2.00000
|
|
237 6.7713 2.00000
|
|
238 6.7736 2.00000
|
|
239 6.7835 2.00000
|
|
240 6.8124 2.00000
|
|
241 6.9182 2.00000
|
|
242 6.9423 2.00000
|
|
243 7.0437 2.00000
|
|
244 7.0439 2.00000
|
|
245 7.1050 2.00000
|
|
246 7.1116 2.00000
|
|
247 7.1691 2.00000
|
|
248 7.3181 2.00000
|
|
249 7.3854 2.00000
|
|
250 7.3873 2.00000
|
|
251 7.4221 2.00000
|
|
252 7.4433 2.00000
|
|
253 7.5235 2.00000
|
|
254 7.6379 2.00000
|
|
255 7.6864 2.00000
|
|
256 7.8114 2.00000
|
|
257 10.9442 0.00000
|
|
258 11.0474 0.00000
|
|
259 11.1536 0.00000
|
|
260 11.1724 0.00000
|
|
261 11.2836 0.00000
|
|
262 11.2974 0.00000
|
|
263 11.3221 0.00000
|
|
264 11.5197 0.00000
|
|
265 11.5544 0.00000
|
|
266 11.5975 0.00000
|
|
267 11.5978 0.00000
|
|
268 11.6397 0.00000
|
|
269 11.6535 0.00000
|
|
270 11.6645 0.00000
|
|
271 11.7066 0.00000
|
|
272 11.8012 0.00000
|
|
273 11.8085 0.00000
|
|
274 11.9229 0.00000
|
|
275 11.9257 0.00000
|
|
276 11.9618 0.00000
|
|
277 12.0268 0.00000
|
|
278 12.1268 0.00000
|
|
279 12.2506 0.00000
|
|
280 12.4247 0.00000
|
|
281 12.4420 0.00000
|
|
282 12.6661 0.00000
|
|
283 12.7015 0.00000
|
|
284 12.8225 0.00000
|
|
285 12.8771 0.00000
|
|
286 12.9619 0.00000
|
|
287 12.9858 0.00000
|
|
288 13.0290 0.00000
|
|
289 13.0369 0.00000
|
|
290 13.0563 0.00000
|
|
291 13.1170 0.00000
|
|
292 13.1258 0.00000
|
|
293 13.2178 0.00000
|
|
294 13.2277 0.00000
|
|
295 13.2640 0.00000
|
|
296 13.2776 0.00000
|
|
297 13.2793 0.00000
|
|
298 13.3270 0.00000
|
|
299 13.3356 0.00000
|
|
300 13.4658 0.00000
|
|
301 13.5684 0.00000
|
|
302 13.6034 0.00000
|
|
303 13.6686 0.00000
|
|
304 13.6826 0.00000
|
|
305 13.6886 0.00000
|
|
306 13.6932 0.00000
|
|
307 13.8212 0.00000
|
|
308 13.8372 0.00000
|
|
309 13.8449 0.00000
|
|
310 13.8844 0.00000
|
|
311 13.8872 0.00000
|
|
312 13.8988 0.00000
|
|
313 13.9059 0.00000
|
|
314 14.0490 0.00000
|
|
315 14.0541 0.00000
|
|
316 14.0568 0.00000
|
|
317 14.0725 0.00000
|
|
318 14.1382 0.00000
|
|
319 14.1402 0.00000
|
|
320 14.1509 0.00000
|
|
321 14.1637 0.00000
|
|
322 14.2030 0.00000
|
|
323 14.2037 0.00000
|
|
324 14.2156 0.00000
|
|
325 14.3006 0.00000
|
|
326 14.3092 0.00000
|
|
327 14.3419 0.00000
|
|
328 14.3779 0.00000
|
|
329 14.4096 0.00000
|
|
330 14.4803 0.00000
|
|
331 14.5486 0.00000
|
|
332 14.5770 0.00000
|
|
333 14.6645 0.00000
|
|
334 14.6856 0.00000
|
|
335 14.6892 0.00000
|
|
336 14.7095 0.00000
|
|
|
|
k-point 14 : 0.3333 -0.3333 -0.3333
|
|
band No. band energies occupation
|
|
1 -6.9941 2.00000
|
|
2 -6.7283 2.00000
|
|
3 -6.6400 2.00000
|
|
4 -6.5957 2.00000
|
|
5 -6.3781 2.00000
|
|
6 -6.3329 2.00000
|
|
7 -6.2463 2.00000
|
|
8 -5.9878 2.00000
|
|
9 -5.6978 2.00000
|
|
10 -5.3715 2.00000
|
|
11 -5.3182 2.00000
|
|
12 -5.2897 2.00000
|
|
13 -5.0922 2.00000
|
|
14 -5.0466 2.00000
|
|
15 -5.0011 2.00000
|
|
16 -4.9715 2.00000
|
|
17 -4.9189 2.00000
|
|
18 -4.8442 2.00000
|
|
19 -4.7618 2.00000
|
|
20 -4.6820 2.00000
|
|
21 -4.6812 2.00000
|
|
22 -4.6113 2.00000
|
|
23 -4.5207 2.00000
|
|
24 -4.3967 2.00000
|
|
25 -4.3388 2.00000
|
|
26 -4.1711 2.00000
|
|
27 -4.1690 2.00000
|
|
28 -4.1547 2.00000
|
|
29 -4.0742 2.00000
|
|
30 -3.9219 2.00000
|
|
31 -3.9143 2.00000
|
|
32 -3.8561 2.00000
|
|
33 -3.8524 2.00000
|
|
34 -3.8464 2.00000
|
|
35 -3.7550 2.00000
|
|
36 -3.6414 2.00000
|
|
37 -3.6238 2.00000
|
|
38 -3.5738 2.00000
|
|
39 -3.5173 2.00000
|
|
40 -3.4658 2.00000
|
|
41 -3.4258 2.00000
|
|
42 -3.3734 2.00000
|
|
43 -3.3211 2.00000
|
|
44 -3.2494 2.00000
|
|
45 -3.1928 2.00000
|
|
46 -3.1398 2.00000
|
|
47 -3.0832 2.00000
|
|
48 -2.9745 2.00000
|
|
49 -2.8654 2.00000
|
|
50 -2.8237 2.00000
|
|
51 -2.8185 2.00000
|
|
52 -2.8120 2.00000
|
|
53 -2.8047 2.00000
|
|
54 -2.6656 2.00000
|
|
55 -2.6456 2.00000
|
|
56 -2.6185 2.00000
|
|
57 -2.5837 2.00000
|
|
58 -2.5428 2.00000
|
|
59 -2.5128 2.00000
|
|
60 -2.4770 2.00000
|
|
61 -2.4551 2.00000
|
|
62 -2.4161 2.00000
|
|
63 -2.3790 2.00000
|
|
64 -2.3763 2.00000
|
|
65 -0.0042 2.00000
|
|
66 0.1224 2.00000
|
|
67 0.2644 2.00000
|
|
68 0.2801 2.00000
|
|
69 0.2847 2.00000
|
|
70 0.3230 2.00000
|
|
71 0.3419 2.00000
|
|
72 0.4411 2.00000
|
|
73 0.4501 2.00000
|
|
74 0.4592 2.00000
|
|
75 0.5220 2.00000
|
|
76 0.5487 2.00000
|
|
77 0.6006 2.00000
|
|
78 0.6175 2.00000
|
|
79 0.6497 2.00000
|
|
80 0.7047 2.00000
|
|
81 0.7169 2.00000
|
|
82 0.8082 2.00000
|
|
83 0.8426 2.00000
|
|
84 0.8905 2.00000
|
|
85 0.8968 2.00000
|
|
86 0.9427 2.00000
|
|
87 1.0149 2.00000
|
|
88 1.0165 2.00000
|
|
89 1.0418 2.00000
|
|
90 1.0485 2.00000
|
|
91 1.1279 2.00000
|
|
92 1.1550 2.00000
|
|
93 1.2197 2.00000
|
|
94 1.2341 2.00000
|
|
95 1.2412 2.00000
|
|
96 1.2487 2.00000
|
|
97 1.2655 2.00000
|
|
98 1.2752 2.00000
|
|
99 1.2762 2.00000
|
|
100 1.3748 2.00000
|
|
101 1.3761 2.00000
|
|
102 1.7947 2.00000
|
|
103 1.8343 2.00000
|
|
104 1.8415 2.00000
|
|
105 1.8597 2.00000
|
|
106 1.9521 2.00000
|
|
107 1.9891 2.00000
|
|
108 2.1250 2.00000
|
|
109 2.1377 2.00000
|
|
110 2.1392 2.00000
|
|
111 2.1603 2.00000
|
|
112 2.1613 2.00000
|
|
113 2.1989 2.00000
|
|
114 2.2163 2.00000
|
|
115 2.5075 2.00000
|
|
116 2.6478 2.00000
|
|
117 2.6512 2.00000
|
|
118 2.7578 2.00000
|
|
119 2.7823 2.00000
|
|
120 2.8230 2.00000
|
|
121 2.9715 2.00000
|
|
122 2.9763 2.00000
|
|
123 3.1224 2.00000
|
|
124 3.1231 2.00000
|
|
125 3.1271 2.00000
|
|
126 3.1376 2.00000
|
|
127 3.1538 2.00000
|
|
128 3.1909 2.00000
|
|
129 3.3681 2.00000
|
|
130 3.3700 2.00000
|
|
131 3.3794 2.00000
|
|
132 3.3925 2.00000
|
|
133 3.4675 2.00000
|
|
134 3.5521 2.00000
|
|
135 3.5648 2.00000
|
|
136 3.5850 2.00000
|
|
137 3.6603 2.00000
|
|
138 3.7484 2.00000
|
|
139 3.9050 2.00000
|
|
140 3.9085 2.00000
|
|
141 3.9441 2.00000
|
|
142 3.9763 2.00000
|
|
143 3.9796 2.00000
|
|
144 4.0265 2.00000
|
|
145 4.1614 2.00000
|
|
146 4.1641 2.00000
|
|
147 4.1686 2.00000
|
|
148 4.2165 2.00000
|
|
149 4.2556 2.00000
|
|
150 4.2816 2.00000
|
|
151 4.3467 2.00000
|
|
152 4.3541 2.00000
|
|
153 4.3603 2.00000
|
|
154 4.3808 2.00000
|
|
155 4.4258 2.00000
|
|
156 4.4354 2.00000
|
|
157 4.5034 2.00000
|
|
158 4.5050 2.00000
|
|
159 4.5127 2.00000
|
|
160 4.5198 2.00000
|
|
161 4.5206 2.00000
|
|
162 4.5768 2.00000
|
|
163 4.5948 2.00000
|
|
164 4.7045 2.00000
|
|
165 4.7159 2.00000
|
|
166 4.7583 2.00000
|
|
167 4.7914 2.00000
|
|
168 4.8088 2.00000
|
|
169 4.8831 2.00000
|
|
170 4.9125 2.00000
|
|
171 4.9524 2.00000
|
|
172 4.9591 2.00000
|
|
173 5.0417 2.00000
|
|
174 5.1150 2.00000
|
|
175 5.1277 2.00000
|
|
176 5.1450 2.00000
|
|
177 5.1451 2.00000
|
|
178 5.1736 2.00000
|
|
179 5.1812 2.00000
|
|
180 5.2380 2.00000
|
|
181 5.2576 2.00000
|
|
182 5.3032 2.00000
|
|
183 5.3045 2.00000
|
|
184 5.3104 2.00000
|
|
185 5.3157 2.00000
|
|
186 5.3247 2.00000
|
|
187 5.3286 2.00000
|
|
188 5.4303 2.00000
|
|
189 5.4460 2.00000
|
|
190 5.4946 2.00000
|
|
191 5.5266 2.00000
|
|
192 5.6049 2.00000
|
|
193 5.6070 2.00000
|
|
194 5.6407 2.00000
|
|
195 5.7321 2.00000
|
|
196 5.8016 2.00000
|
|
197 5.8177 2.00000
|
|
198 5.8377 2.00000
|
|
199 5.9303 2.00000
|
|
200 5.9352 2.00000
|
|
201 5.9379 2.00000
|
|
202 5.9807 2.00000
|
|
203 6.0236 2.00000
|
|
204 6.0612 2.00000
|
|
205 6.0811 2.00000
|
|
206 6.0968 2.00000
|
|
207 6.1069 2.00000
|
|
208 6.1334 2.00000
|
|
209 6.1386 2.00000
|
|
210 6.1491 2.00000
|
|
211 6.1535 2.00000
|
|
212 6.1590 2.00000
|
|
213 6.1817 2.00000
|
|
214 6.2104 2.00000
|
|
215 6.2587 2.00000
|
|
216 6.3351 2.00000
|
|
217 6.3452 2.00000
|
|
218 6.3674 2.00000
|
|
219 6.3835 2.00000
|
|
220 6.4012 2.00000
|
|
221 6.4398 2.00000
|
|
222 6.4479 2.00000
|
|
223 6.4689 2.00000
|
|
224 6.4991 2.00000
|
|
225 6.5031 2.00000
|
|
226 6.5473 2.00000
|
|
227 6.5511 2.00000
|
|
228 6.5531 2.00000
|
|
229 6.5759 2.00000
|
|
230 6.5781 2.00000
|
|
231 6.5782 2.00000
|
|
232 6.6298 2.00000
|
|
233 6.6383 2.00000
|
|
234 6.6618 2.00000
|
|
235 6.7058 2.00000
|
|
236 6.7645 2.00000
|
|
237 6.7810 2.00000
|
|
238 6.7831 2.00000
|
|
239 6.8016 2.00000
|
|
240 6.8017 2.00000
|
|
241 6.9299 2.00000
|
|
242 6.9522 2.00000
|
|
243 7.0303 2.00000
|
|
244 7.0441 2.00000
|
|
245 7.0970 2.00000
|
|
246 7.1192 2.00000
|
|
247 7.1781 2.00000
|
|
248 7.3203 2.00000
|
|
249 7.3886 2.00000
|
|
250 7.3903 2.00000
|
|
251 7.3984 2.00000
|
|
252 7.4298 2.00000
|
|
253 7.5095 2.00000
|
|
254 7.6489 2.00000
|
|
255 7.6849 2.00000
|
|
256 7.8113 2.00000
|
|
257 10.9189 0.00000
|
|
258 11.0694 0.00000
|
|
259 11.1273 0.00000
|
|
260 11.1507 0.00000
|
|
261 11.2923 0.00000
|
|
262 11.3267 0.00000
|
|
263 11.3465 0.00000
|
|
264 11.5297 0.00000
|
|
265 11.5608 0.00000
|
|
266 11.5667 0.00000
|
|
267 11.6419 0.00000
|
|
268 11.6687 0.00000
|
|
269 11.6693 0.00000
|
|
270 11.6710 0.00000
|
|
271 11.6986 0.00000
|
|
272 11.7516 0.00000
|
|
273 11.8178 0.00000
|
|
274 11.8936 0.00000
|
|
275 11.9045 0.00000
|
|
276 11.9926 0.00000
|
|
277 12.0342 0.00000
|
|
278 12.1067 0.00000
|
|
279 12.2275 0.00000
|
|
280 12.4348 0.00000
|
|
281 12.4650 0.00000
|
|
282 12.6680 0.00000
|
|
283 12.6995 0.00000
|
|
284 12.8231 0.00000
|
|
285 12.8854 0.00000
|
|
286 12.9482 0.00000
|
|
287 13.0025 0.00000
|
|
288 13.0082 0.00000
|
|
289 13.0243 0.00000
|
|
290 13.0577 0.00000
|
|
291 13.1107 0.00000
|
|
292 13.1289 0.00000
|
|
293 13.2151 0.00000
|
|
294 13.2244 0.00000
|
|
295 13.2746 0.00000
|
|
296 13.2796 0.00000
|
|
297 13.2889 0.00000
|
|
298 13.3232 0.00000
|
|
299 13.3235 0.00000
|
|
300 13.4706 0.00000
|
|
301 13.5900 0.00000
|
|
302 13.6157 0.00000
|
|
303 13.6532 0.00000
|
|
304 13.6537 0.00000
|
|
305 13.6980 0.00000
|
|
306 13.7116 0.00000
|
|
307 13.7973 0.00000
|
|
308 13.8397 0.00000
|
|
309 13.8534 0.00000
|
|
310 13.8774 0.00000
|
|
311 13.8970 0.00000
|
|
312 13.9042 0.00000
|
|
313 13.9105 0.00000
|
|
314 14.0213 0.00000
|
|
315 14.0461 0.00000
|
|
316 14.0611 0.00000
|
|
317 14.0745 0.00000
|
|
318 14.1083 0.00000
|
|
319 14.1282 0.00000
|
|
320 14.1389 0.00000
|
|
321 14.1498 0.00000
|
|
322 14.2177 0.00000
|
|
323 14.2214 0.00000
|
|
324 14.2283 0.00000
|
|
325 14.2937 0.00000
|
|
326 14.3118 0.00000
|
|
327 14.3145 0.00000
|
|
328 14.3868 0.00000
|
|
329 14.3962 0.00000
|
|
330 14.4787 0.00000
|
|
331 14.5473 0.00000
|
|
332 14.5820 0.00000
|
|
333 14.6546 0.00000
|
|
334 14.7094 0.00000
|
|
335 14.7099 0.00000
|
|
336 14.7131 0.00000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
soft charge-density along one line, spin component 1
|
|
0 1 2 3 4 5 6 7 8 9
|
|
total charge-density along one line
|
|
|
|
pseudopotential strength for first ion, spin component: 1
|
|
18.077 25.218 0.001 0.001 0.000 0.001 0.001 0.000
|
|
25.218 35.186 0.001 0.001 0.000 0.002 0.002 0.000
|
|
0.001 0.001 4.122 0.000 0.000 7.679 0.000 0.000
|
|
0.001 0.001 0.000 4.122 0.000 0.000 7.679 0.000
|
|
0.000 0.000 0.000 0.000 4.122 0.000 0.000 7.679
|
|
0.001 0.002 7.679 0.000 0.000 14.317 0.000 0.000
|
|
0.001 0.002 0.000 7.679 0.000 0.000 14.316 0.000
|
|
0.000 0.000 0.000 0.000 7.679 0.000 0.000 14.317
|
|
total augmentation occupancy for first ion, spin component: 1
|
|
7.933 -3.576 -0.010 -0.043 -0.000 0.004 0.016 -0.000
|
|
-3.576 1.753 0.008 0.024 -0.000 -0.002 -0.008 0.000
|
|
-0.010 0.008 3.954 -0.029 0.000 -1.071 0.010 -0.000
|
|
-0.043 0.024 -0.029 3.909 0.000 0.010 -1.054 -0.000
|
|
-0.000 -0.000 0.000 0.000 3.930 -0.000 -0.000 -1.064
|
|
0.004 -0.002 -1.071 0.010 -0.000 0.305 -0.003 0.000
|
|
0.016 -0.008 0.010 -1.054 -0.000 -0.003 0.300 0.000
|
|
-0.000 0.000 -0.000 -0.000 -1.064 0.000 0.000 0.303
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
CHARGE: cpu time 1.1712: real time 1.1745
|
|
FORLOC: cpu time 0.0614: real time 0.0616
|
|
FORNL : cpu time 23.5341: real time 23.6374
|
|
STRESS: cpu time 81.5330: real time 81.9108
|
|
FORCOR: cpu time 0.1262: real time 0.1282
|
|
FORHAR: cpu time 0.0763: real time 0.0780
|
|
MIXING: cpu time 0.0052: real time 0.0052
|
|
OFIELD: cpu time 0.0008: real time 0.0044
|
|
|
|
FORCE on cell =-STRESS in cart. coord. units (eV):
|
|
Direction XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------------
|
|
Alpha Z 710.18971 710.18971 710.18971
|
|
Ewald -6078.14042 -6076.50420 -6006.45604 -0.00000 -4.23448 0.00000
|
|
Hartree 671.60469 671.86446 714.30507 0.00000 -1.67607 -0.00000
|
|
E(xc) -1819.48915 -1819.48532 -1817.82849 -0.00000 -0.00741 -0.00000
|
|
Local -1292.08085 -1293.90621 -1397.63640 -0.00000 5.91231 0.00000
|
|
n-local 2163.32359 2163.46191 2149.15265 -0.00000 -0.21794 -0.00000
|
|
augment -367.28214 -367.29168 -366.58480 0.00000 0.03470 -0.00000
|
|
Kinetic 6012.53208 6011.96599 6015.19622 0.00000 0.05525 -0.00000
|
|
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-------------------------------------------------------------------------------------
|
|
Total 0.65750 0.29466 0.33792 -0.00000 -0.13364 -0.00000
|
|
in kB 0.78858 0.35341 0.40529 -0.00000 -0.16028 -0.00000
|
|
external pressure = 0.52 kB Pullay stress = 0.00 kB
|
|
|
|
|
|
VOLUME and BASIS-vectors are now :
|
|
-----------------------------------------------------------------------------
|
|
energy-cutoff : 400.00
|
|
volume of cell : 1335.86
|
|
direct lattice vectors reciprocal lattice vectors
|
|
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
|
|
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
|
|
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
|
|
|
|
length of vectors
|
|
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
|
|
|
|
|
|
FORCES acting on ions
|
|
electron-ion (+dipol) ewald-force non-local-force convergence-correction
|
|
-----------------------------------------------------------------------------------------------
|
|
0.759E-08 -.436E+00 -.117E+01 -.120E-13 0.321E+00 0.926E+00 0.866E-07 -.232E-01 0.250E+00 -.504E-07 0.812E-07 -.169E-06
|
|
0.247E-07 -.447E+00 -.118E+01 -.346E-13 0.332E+00 0.927E+00 0.519E-08 -.199E-01 0.250E+00 -.281E-07 0.296E-07 -.283E-06
|
|
0.620E-07 0.525E+00 -.889E+00 0.138E-11 -.383E+00 0.962E+00 0.935E-08 -.583E-02 -.703E-01 -.770E-07 0.680E-07 0.181E-06
|
|
0.202E-07 0.525E+00 -.886E+00 -.133E-11 -.383E+00 0.959E+00 0.840E-08 -.528E-02 -.705E-01 -.256E-07 -.459E-07 0.223E-06
|
|
0.260E-08 -.437E+00 -.117E+01 0.220E-13 0.321E+00 0.926E+00 -.236E-08 -.231E-01 0.250E+00 -.506E-08 0.814E-08 -.119E-06
|
|
-.827E-09 -.447E+00 -.118E+01 0.102E-13 0.332E+00 0.928E+00 -.233E-07 -.199E-01 0.250E+00 0.163E-07 -.161E-06 -.183E-06
|
|
-.325E-07 0.525E+00 -.889E+00 -.189E-11 -.383E+00 0.962E+00 0.498E-07 -.585E-02 -.703E-01 0.540E-09 -.124E-06 0.275E-06
|
|
0.781E-07 0.524E+00 -.886E+00 -.739E-12 -.382E+00 0.959E+00 0.214E-07 -.514E-02 -.704E-01 -.981E-07 -.236E-07 0.997E-07
|
|
0.133E-07 -.436E+00 -.117E+01 -.941E-13 0.321E+00 0.926E+00 0.241E-07 -.232E-01 0.250E+00 -.267E-07 0.212E-07 0.762E-08
|
|
0.121E-06 -.447E+00 -.118E+01 -.584E-12 0.332E+00 0.927E+00 0.430E-07 -.199E-01 0.250E+00 -.158E-06 0.678E-07 -.261E-06
|
|
-.116E-07 0.526E+00 -.889E+00 0.190E-11 -.383E+00 0.962E+00 0.524E-08 -.585E-02 -.702E-01 0.104E-07 0.189E-07 0.335E-06
|
|
-.637E-07 0.524E+00 -.885E+00 -.984E-12 -.383E+00 0.959E+00 -.189E-07 -.521E-02 -.705E-01 0.879E-07 0.486E-07 0.590E-07
|
|
-.660E-08 -.437E+00 -.117E+01 0.679E-13 0.321E+00 0.926E+00 -.767E-08 -.231E-01 0.250E+00 0.148E-07 -.179E-07 -.516E-07
|
|
0.414E-08 -.447E+00 -.118E+01 0.114E-12 0.332E+00 0.928E+00 -.239E-07 -.199E-01 0.250E+00 0.164E-07 0.167E-07 -.271E-06
|
|
0.481E-07 0.526E+00 -.889E+00 -.170E-11 -.383E+00 0.962E+00 0.213E-07 -.585E-02 -.703E-01 -.647E-07 0.927E-08 0.267E-06
|
|
-.274E-07 0.523E+00 -.886E+00 0.248E-11 -.382E+00 0.959E+00 -.172E-07 -.502E-02 -.703E-01 0.439E-07 -.608E-07 0.464E-08
|
|
-.387E-07 -.436E+00 -.117E+01 -.977E-14 0.321E+00 0.926E+00 0.158E-07 -.232E-01 0.250E+00 0.386E-07 0.599E-08 -.168E-06
|
|
0.223E-07 -.447E+00 -.118E+01 -.187E-12 0.332E+00 0.927E+00 0.304E-07 -.199E-01 0.250E+00 -.465E-07 0.802E-07 -.206E-06
|
|
-.186E-07 0.525E+00 -.889E+00 -.298E-12 -.383E+00 0.962E+00 0.526E-07 -.583E-02 -.703E-01 -.106E-07 0.830E-07 0.224E-06
|
|
0.245E-07 0.525E+00 -.886E+00 0.929E-12 -.383E+00 0.959E+00 0.226E-08 -.528E-02 -.705E-01 -.322E-07 -.155E-06 0.430E-07
|
|
0.345E-07 -.437E+00 -.117E+01 0.238E-12 0.321E+00 0.926E+00 0.154E-07 -.231E-01 0.250E+00 -.501E-07 0.299E-08 -.199E-06
|
|
0.661E-07 -.447E+00 -.118E+01 0.148E-11 0.332E+00 0.928E+00 0.351E-07 -.199E-01 0.250E+00 -.952E-07 -.358E-08 -.122E-06
|
|
0.297E-07 0.525E+00 -.889E+00 -.265E-11 -.383E+00 0.962E+00 0.238E-07 -.585E-02 -.703E-01 -.454E-07 -.859E-07 0.267E-06
|
|
-.526E-08 0.524E+00 -.886E+00 -.455E-13 -.382E+00 0.959E+00 0.783E-08 -.514E-02 -.704E-01 0.300E-08 -.444E-07 0.351E-07
|
|
0.426E-07 -.436E+00 -.117E+01 -.147E-12 0.321E+00 0.926E+00 -.156E-07 -.232E-01 0.250E+00 -.384E-07 0.650E-07 -.284E-07
|
|
0.294E-07 -.447E+00 -.118E+01 -.926E-12 0.332E+00 0.927E+00 0.306E-07 -.199E-01 0.250E+00 -.532E-07 -.383E-07 -.206E-06
|
|
-.400E-08 0.526E+00 -.889E+00 -.445E-12 -.383E+00 0.962E+00 0.112E-07 -.585E-02 -.702E-01 -.401E-08 -.540E-07 0.307E-06
|
|
0.355E-07 0.524E+00 -.885E+00 0.670E-12 -.383E+00 0.959E+00 0.140E-07 -.521E-02 -.705E-01 -.482E-07 0.181E-06 0.427E-07
|
|
-.401E-07 -.437E+00 -.117E+01 -.359E-12 0.321E+00 0.926E+00 0.103E-07 -.231E-01 0.250E+00 0.334E-07 -.628E-07 0.304E-07
|
|
-.289E-07 -.447E+00 -.118E+01 0.515E-13 0.332E+00 0.928E+00 0.383E-07 -.199E-01 0.250E+00 0.303E-09 0.199E-07 -.341E-06
|
|
0.181E-07 0.526E+00 -.889E+00 -.229E-11 -.383E+00 0.962E+00 0.236E-07 -.585E-02 -.703E-01 -.267E-07 0.476E-07 0.333E-06
|
|
0.109E-06 0.523E+00 -.886E+00 0.360E-11 -.382E+00 0.959E+00 0.364E-07 -.502E-02 -.703E-01 -.138E-06 -.569E-07 0.859E-08
|
|
-.833E-08 -.436E+00 -.117E+01 0.533E-14 0.321E+00 0.926E+00 0.142E-07 -.232E-01 0.250E+00 0.447E-09 0.473E-07 -.171E-06
|
|
0.117E-07 -.447E+00 -.118E+01 -.331E-12 0.332E+00 0.927E+00 -.149E-07 -.199E-01 0.250E+00 -.618E-08 0.356E-07 -.155E-06
|
|
-.521E-07 0.525E+00 -.889E+00 -.541E-12 -.383E+00 0.962E+00 -.162E-07 -.583E-02 -.703E-01 0.692E-07 -.859E-08 0.299E-06
|
|
0.234E-07 0.525E+00 -.886E+00 0.118E-11 -.383E+00 0.959E+00 -.641E-08 -.528E-02 -.705E-01 -.154E-07 -.283E-07 -.147E-07
|
|
-.252E-07 -.437E+00 -.117E+01 0.297E-12 0.321E+00 0.926E+00 -.512E-08 -.231E-01 0.250E+00 0.316E-07 -.128E-07 -.175E-06
|
|
0.200E-07 -.447E+00 -.118E+01 0.148E-11 0.332E+00 0.928E+00 -.305E-07 -.199E-01 0.250E+00 -.550E-08 0.407E-08 -.112E-06
|
|
-.594E-07 0.525E+00 -.889E+00 -.232E-11 -.383E+00 0.962E+00 -.275E-07 -.585E-02 -.703E-01 0.843E-07 -.963E-07 0.289E-06
|
|
-.468E-07 0.524E+00 -.886E+00 0.164E-13 -.382E+00 0.959E+00 -.169E-07 -.514E-02 -.704E-01 0.647E-07 -.398E-07 -.298E-07
|
|
-.749E-08 -.436E+00 -.117E+01 0.355E-14 0.321E+00 0.926E+00 0.108E-07 -.232E-01 0.250E+00 0.802E-08 0.366E-08 -.111E-06
|
|
-.366E-07 -.447E+00 -.118E+01 -.668E-12 0.332E+00 0.927E+00 -.117E-07 -.199E-01 0.250E+00 0.517E-07 0.513E-07 -.563E-07
|
|
-.122E-07 0.526E+00 -.889E+00 -.746E-12 -.383E+00 0.962E+00 -.341E-08 -.585E-02 -.702E-01 0.190E-07 -.977E-07 0.300E-06
|
|
0.383E-07 0.524E+00 -.885E+00 0.836E-12 -.383E+00 0.959E+00 0.268E-07 -.521E-02 -.705E-01 -.615E-07 0.858E-07 0.157E-07
|
|
0.391E-07 -.437E+00 -.117E+01 -.421E-12 0.321E+00 0.926E+00 -.156E-07 -.231E-01 0.250E+00 -.369E-07 0.387E-07 -.142E-06
|
|
0.763E-07 -.447E+00 -.118E+01 0.764E-13 0.332E+00 0.928E+00 0.603E-08 -.199E-01 0.250E+00 -.939E-07 0.149E-07 -.276E-06
|
|
-.584E-07 0.526E+00 -.889E+00 -.213E-11 -.383E+00 0.962E+00 -.419E-07 -.585E-02 -.703E-01 0.894E-07 0.102E-06 0.288E-06
|
|
0.811E-07 0.523E+00 -.886E+00 0.320E-11 -.382E+00 0.959E+00 0.215E-07 -.502E-02 -.703E-01 -.106E-06 -.103E-06 0.221E-07
|
|
0.388E-07 -.436E+00 -.117E+01 -.262E-13 0.321E+00 0.926E+00 -.115E-06 -.232E-01 0.250E+00 0.113E-07 0.856E-07 -.152E-06
|
|
-.586E-07 -.447E+00 -.118E+01 -.108E-11 0.332E+00 0.927E+00 -.212E-07 -.199E-01 0.250E+00 0.810E-07 0.374E-07 -.253E-06
|
|
0.494E-08 0.525E+00 -.889E+00 0.426E-12 -.383E+00 0.962E+00 -.447E-07 -.583E-02 -.703E-01 0.201E-07 0.558E-07 0.188E-06
|
|
-.546E-07 0.525E+00 -.886E+00 0.264E-12 -.383E+00 0.959E+00 -.151E-07 -.528E-02 -.705E-01 0.712E-07 0.139E-06 0.628E-07
|
|
-.113E-07 -.437E+00 -.117E+01 0.973E-13 0.321E+00 0.926E+00 -.700E-08 -.231E-01 0.250E+00 0.228E-07 -.413E-07 -.135E-06
|
|
-.812E-07 -.447E+00 -.118E+01 0.739E-12 0.332E+00 0.928E+00 0.150E-07 -.199E-01 0.250E+00 0.845E-07 -.527E-07 -.621E-07
|
|
0.644E-07 0.525E+00 -.889E+00 0.293E-13 -.383E+00 0.962E+00 -.475E-07 -.585E-02 -.703E-01 -.394E-07 -.185E-06 0.278E-06
|
|
-.147E-07 0.524E+00 -.886E+00 -.212E-12 -.382E+00 0.959E+00 -.208E-07 -.514E-02 -.704E-01 0.290E-07 -.574E-07 0.337E-08
|
|
-.529E-07 -.436E+00 -.117E+01 0.382E-13 0.321E+00 0.926E+00 -.150E-07 -.232E-01 0.250E+00 0.579E-07 -.138E-07 -.110E-06
|
|
-.111E-06 -.447E+00 -.118E+01 0.170E-12 0.332E+00 0.927E+00 -.639E-07 -.199E-01 0.250E+00 0.160E-06 0.108E-06 -.149E-06
|
|
0.277E-07 0.526E+00 -.889E+00 0.115E-13 -.383E+00 0.962E+00 -.134E-07 -.585E-02 -.702E-01 -.248E-07 -.632E-08 0.305E-06
|
|
0.223E-08 0.524E+00 -.885E+00 0.444E-14 -.383E+00 0.959E+00 -.306E-07 -.521E-02 -.705E-01 0.201E-07 -.162E-07 -.191E-08
|
|
0.105E-07 -.437E+00 -.117E+01 -.187E-13 0.321E+00 0.926E+00 0.117E-07 -.231E-01 0.250E+00 -.121E-07 0.267E-07 -.249E-06
|
|
-.505E-07 -.447E+00 -.118E+01 0.988E-12 0.332E+00 0.928E+00 -.226E-07 -.199E-01 0.250E+00 0.778E-07 0.276E-07 -.151E-06
|
|
-.751E-08 0.526E+00 -.889E+00 -.356E-13 -.383E+00 0.962E+00 -.391E-08 -.585E-02 -.703E-01 0.236E-08 0.504E-07 0.215E-06
|
|
-.156E-06 0.523E+00 -.886E+00 0.244E-13 -.382E+00 0.959E+00 -.459E-07 -.502E-02 -.703E-01 0.200E-06 -.700E-07 0.857E-07
|
|
-.186E-08 0.403E+00 0.104E+01 -.284E-13 -.585E+00 -.990E+00 -.228E-08 0.234E+00 -.533E-01 -.836E-09 0.896E-07 -.953E-07
|
|
-.223E-07 0.392E+00 0.104E+01 -.124E-13 -.576E+00 -.986E+00 0.275E-09 0.237E+00 -.530E-01 0.200E-07 0.616E-07 0.548E-08
|
|
0.354E-07 -.452E+00 0.594E+00 0.226E-13 0.637E+00 -.900E+00 0.271E-08 -.237E+00 0.304E+00 -.380E-07 0.774E-07 0.532E-07
|
|
0.151E-07 -.450E+00 0.593E+00 -.103E-12 0.636E+00 -.899E+00 -.199E-08 -.239E+00 0.304E+00 -.146E-07 -.865E-07 0.628E-07
|
|
0.403E-08 0.402E+00 0.104E+01 -.162E-11 -.584E+00 -.990E+00 -.167E-08 0.235E+00 -.533E-01 -.529E-08 0.748E-07 -.101E-06
|
|
0.320E-07 0.392E+00 0.104E+01 -.351E-13 -.576E+00 -.986E+00 0.461E-08 0.237E+00 -.530E-01 -.342E-07 -.667E-07 -.517E-08
|
|
-.536E-08 -.453E+00 0.594E+00 0.434E-12 0.637E+00 -.900E+00 0.216E-08 -.237E+00 0.304E+00 0.975E-09 -.137E-06 0.113E-06
|
|
0.280E-07 -.450E+00 0.593E+00 0.501E-12 0.636E+00 -.899E+00 0.592E-08 -.239E+00 0.304E+00 -.340E-07 -.115E-06 0.871E-08
|
|
-.142E-07 0.403E+00 0.104E+01 0.147E-11 -.585E+00 -.990E+00 0.230E-09 0.234E+00 -.533E-01 0.126E-07 0.124E-06 -.956E-07
|
|
0.846E-07 0.392E+00 0.104E+01 0.195E-13 -.576E+00 -.986E+00 0.274E-07 0.237E+00 -.530E-01 -.959E-07 0.158E-06 -.746E-07
|
|
-.276E-08 -.452E+00 0.594E+00 0.333E-13 0.637E+00 -.900E+00 0.407E-09 -.237E+00 0.304E+00 0.624E-08 -.567E-07 0.160E-06
|
|
-.145E-07 -.450E+00 0.593E+00 0.231E-13 0.636E+00 -.899E+00 -.242E-08 -.239E+00 0.304E+00 0.196E-07 -.506E-07 -.465E-07
|
|
-.385E-07 0.402E+00 0.104E+01 -.146E-12 -.584E+00 -.990E+00 -.377E-08 0.235E+00 -.533E-01 0.457E-07 -.225E-07 -.626E-07
|
|
0.289E-07 0.392E+00 0.104E+01 0.338E-13 -.576E+00 -.986E+00 -.522E-09 0.237E+00 -.530E-01 -.271E-07 0.113E-06 -.179E-07
|
|
0.707E-08 -.453E+00 0.595E+00 0.324E-12 0.637E+00 -.900E+00 0.838E-08 -.237E+00 0.304E+00 -.867E-08 -.151E-06 0.215E-06
|
|
0.151E-07 -.450E+00 0.593E+00 0.401E-12 0.636E+00 -.899E+00 0.304E-08 -.239E+00 0.304E+00 -.162E-07 -.625E-07 -.675E-07
|
|
-.686E-08 0.403E+00 0.104E+01 0.142E-14 -.585E+00 -.990E+00 -.138E-09 0.234E+00 -.533E-01 0.401E-08 0.638E-07 -.136E-06
|
|
0.430E-08 0.392E+00 0.104E+01 0.382E-13 -.576E+00 -.986E+00 -.463E-09 0.237E+00 -.530E-01 -.343E-08 0.670E-07 -.201E-07
|
|
-.314E-07 -.452E+00 0.594E+00 -.959E-13 0.637E+00 -.900E+00 0.793E-08 -.237E+00 0.304E+00 0.276E-07 0.101E-08 0.124E-06
|
|
0.480E-07 -.450E+00 0.593E+00 0.355E-13 0.636E+00 -.899E+00 0.124E-07 -.239E+00 0.304E+00 -.571E-07 -.104E-06 0.313E-08
|
|
0.224E-07 0.402E+00 0.104E+01 -.186E-11 -.584E+00 -.990E+00 0.185E-08 0.235E+00 -.533E-01 -.264E-07 0.109E-06 -.108E-06
|
|
0.804E-08 0.392E+00 0.104E+01 0.648E-13 -.576E+00 -.986E+00 0.100E-07 0.237E+00 -.530E-01 -.138E-07 0.688E-07 0.158E-07
|
|
-.391E-08 -.453E+00 0.594E+00 0.474E-12 0.637E+00 -.900E+00 0.152E-08 -.237E+00 0.304E+00 0.225E-08 -.129E-06 0.815E-07
|
|
0.126E-07 -.450E+00 0.593E+00 0.605E-12 0.636E+00 -.899E+00 0.499E-08 -.239E+00 0.304E+00 -.188E-07 -.654E-07 0.392E-07
|
|
0.623E-07 0.403E+00 0.104E+01 0.157E-11 -.585E+00 -.990E+00 0.917E-08 0.234E+00 -.533E-01 -.674E-07 0.145E-06 -.104E-06
|
|
-.304E-08 0.392E+00 0.104E+01 -.161E-13 -.576E+00 -.986E+00 0.956E-08 0.237E+00 -.530E-01 0.287E-08 0.106E-06 -.411E-08
|
|
0.114E-07 -.452E+00 0.594E+00 -.150E-12 0.637E+00 -.900E+00 0.992E-11 -.237E+00 0.304E+00 -.142E-07 -.486E-07 0.153E-06
|
|
-.134E-07 -.450E+00 0.593E+00 -.147E-12 0.636E+00 -.899E+00 0.280E-08 -.239E+00 0.304E+00 0.739E-08 -.201E-07 -.350E-07
|
|
0.256E-08 0.402E+00 0.104E+01 -.107E-11 -.584E+00 -.990E+00 0.385E-08 0.235E+00 -.533E-01 -.752E-08 -.842E-08 -.927E-07
|
|
-.215E-07 0.392E+00 0.104E+01 -.799E-14 -.576E+00 -.986E+00 0.523E-08 0.237E+00 -.530E-01 0.160E-07 0.766E-07 -.164E-07
|
|
0.190E-07 -.453E+00 0.595E+00 0.451E-12 0.637E+00 -.900E+00 0.723E-08 -.237E+00 0.304E+00 -.231E-07 -.919E-07 0.180E-06
|
|
0.545E-07 -.450E+00 0.593E+00 0.470E-12 0.636E+00 -.899E+00 0.120E-07 -.239E+00 0.304E+00 -.601E-07 -.108E-06 -.303E-07
|
|
-.199E-07 0.403E+00 0.104E+01 0.320E-13 -.585E+00 -.990E+00 0.131E-08 0.234E+00 -.533E-01 0.193E-07 0.141E-06 -.164E-06
|
|
-.984E-09 0.392E+00 0.104E+01 0.773E-13 -.576E+00 -.986E+00 0.209E-09 0.237E+00 -.530E-01 0.151E-08 0.722E-07 0.264E-09
|
|
-.809E-08 -.452E+00 0.594E+00 -.123E-12 0.637E+00 -.900E+00 0.216E-08 -.237E+00 0.304E+00 0.903E-08 -.627E-07 0.103E-06
|
|
0.173E-07 -.450E+00 0.593E+00 0.329E-13 0.636E+00 -.899E+00 0.173E-08 -.239E+00 0.304E+00 -.165E-07 -.833E-07 0.484E-07
|
|
-.256E-07 0.402E+00 0.104E+01 -.198E-11 -.584E+00 -.990E+00 -.782E-09 0.235E+00 -.533E-01 0.248E-07 0.685E-07 -.135E-06
|
|
-.607E-08 0.392E+00 0.104E+01 0.147E-13 -.576E+00 -.986E+00 -.255E-09 0.237E+00 -.530E-01 0.633E-08 0.657E-07 0.258E-07
|
|
-.306E-07 -.453E+00 0.594E+00 0.434E-12 0.637E+00 -.900E+00 -.131E-08 -.237E+00 0.304E+00 0.347E-07 -.133E-06 0.101E-06
|
|
-.413E-08 -.450E+00 0.593E+00 0.583E-12 0.636E+00 -.899E+00 -.156E-08 -.239E+00 0.304E+00 0.898E-08 -.572E-07 0.275E-07
|
|
0.628E-08 0.403E+00 0.104E+01 0.152E-11 -.585E+00 -.990E+00 -.254E-08 0.234E+00 -.533E-01 -.631E-08 0.634E-07 -.133E-06
|
|
-.292E-07 0.392E+00 0.104E+01 -.178E-14 -.576E+00 -.986E+00 -.107E-07 0.237E+00 -.530E-01 0.356E-07 0.104E-06 -.370E-08
|
|
-.632E-08 -.452E+00 0.594E+00 -.163E-12 0.637E+00 -.900E+00 0.109E-09 -.237E+00 0.304E+00 0.366E-08 -.692E-07 0.131E-06
|
|
0.507E-07 -.450E+00 0.593E+00 -.146E-12 0.636E+00 -.899E+00 0.307E-09 -.239E+00 0.304E+00 -.483E-07 -.557E-07 0.224E-07
|
|
0.672E-07 0.402E+00 0.104E+01 -.116E-11 -.584E+00 -.990E+00 0.787E-08 0.235E+00 -.533E-01 -.767E-07 0.615E-07 -.134E-06
|
|
-.132E-08 0.392E+00 0.104E+01 -.195E-13 -.576E+00 -.986E+00 0.643E-09 0.237E+00 -.530E-01 0.135E-08 0.934E-07 -.168E-07
|
|
0.689E-08 -.453E+00 0.595E+00 0.417E-12 0.637E+00 -.900E+00 0.507E-09 -.237E+00 0.304E+00 -.961E-08 -.656E-07 0.827E-07
|
|
0.343E-08 -.450E+00 0.593E+00 0.451E-12 0.636E+00 -.899E+00 -.714E-08 -.239E+00 0.304E+00 0.869E-09 -.708E-07 0.487E-07
|
|
0.243E-07 0.403E+00 0.104E+01 -.156E-14 -.585E+00 -.990E+00 -.153E-08 0.234E+00 -.533E-01 -.175E-07 0.143E-06 -.113E-06
|
|
0.203E-07 0.392E+00 0.104E+01 -.354E-14 -.576E+00 -.986E+00 -.695E-09 0.237E+00 -.530E-01 -.186E-07 0.580E-07 0.891E-08
|
|
0.491E-09 -.452E+00 0.594E+00 0.759E-13 0.637E+00 -.900E+00 -.127E-07 -.237E+00 0.304E+00 0.374E-08 0.292E-07 0.801E-07
|
|
-.730E-07 -.450E+00 0.593E+00 0.124E-13 0.636E+00 -.899E+00 -.143E-07 -.239E+00 0.304E+00 0.843E-07 -.469E-07 0.914E-07
|
|
-.678E-08 0.402E+00 0.104E+01 -.227E-11 -.584E+00 -.990E+00 -.106E-08 0.235E+00 -.533E-01 0.123E-07 0.398E-07 -.150E-06
|
|
-.368E-07 0.392E+00 0.104E+01 0.275E-13 -.576E+00 -.986E+00 -.155E-07 0.237E+00 -.530E-01 0.442E-07 0.270E-07 0.348E-07
|
|
0.344E-07 -.453E+00 0.594E+00 0.507E-13 0.637E+00 -.900E+00 -.312E-08 -.237E+00 0.304E+00 -.335E-07 -.170E-06 0.120E-06
|
|
-.318E-07 -.450E+00 0.593E+00 -.426E-13 0.636E+00 -.899E+00 -.119E-07 -.239E+00 0.304E+00 0.416E-07 -.147E-06 0.676E-08
|
|
-.627E-07 0.403E+00 0.104E+01 0.151E-11 -.585E+00 -.990E+00 -.748E-08 0.234E+00 -.533E-01 0.676E-07 0.919E-07 -.106E-06
|
|
-.472E-07 0.392E+00 0.104E+01 -.178E-13 -.576E+00 -.986E+00 -.277E-07 0.237E+00 -.530E-01 0.545E-07 0.169E-06 -.699E-07
|
|
-.384E-08 -.452E+00 0.594E+00 0.231E-13 0.637E+00 -.900E+00 0.155E-08 -.237E+00 0.304E+00 0.448E-08 -.864E-07 0.124E-06
|
|
-.149E-07 -.450E+00 0.593E+00 0.782E-13 0.636E+00 -.899E+00 -.447E-08 -.239E+00 0.304E+00 0.177E-07 -.519E-07 0.141E-07
|
|
-.299E-07 0.402E+00 0.104E+01 -.959E-12 -.584E+00 -.990E+00 -.915E-08 0.235E+00 -.533E-01 0.382E-07 0.835E-07 -.110E-06
|
|
-.461E-08 0.392E+00 0.104E+01 0.000E+00 -.576E+00 -.986E+00 -.699E-08 0.237E+00 -.530E-01 0.987E-08 0.121E-06 -.160E-07
|
|
-.408E-07 -.453E+00 0.595E+00 -.835E-13 0.637E+00 -.900E+00 -.141E-07 -.237E+00 0.304E+00 0.458E-07 -.124E-06 0.121E-06
|
|
-.638E-07 -.450E+00 0.593E+00 -.179E-14 0.636E+00 -.899E+00 -.115E-07 -.239E+00 0.304E+00 0.710E-07 -.617E-07 0.254E-07
|
|
-----------------------------------------------------------------------------------------------
|
|
0.469E-07 0.932E+00 -.138E+02 -.381E-12 0.116E-12 0.302E-13 -.574E-07 -.936E+00 0.138E+02 0.109E-07 0.164E-06 0.147E-06
|
|
|
|
|
|
POSITION TOTAL-FORCE (eV/Angst)
|
|
-----------------------------------------------------------------------------------
|
|
1.54402 0.91144 2.52650 0.000000 -0.138481 0.002238
|
|
1.54402 4.47721 7.58139 0.000000 -0.135459 0.002329
|
|
0.00000 10.67735 10.10826 -0.000000 0.136745 0.002359
|
|
0.00000 10.67735 5.05336 0.000000 0.136594 0.002524
|
|
0.00000 3.58577 2.52650 -0.000000 -0.138486 0.002231
|
|
0.00000 1.80288 7.58139 -0.000000 -0.135434 0.002338
|
|
1.54402 2.65437 10.10826 0.000000 0.136698 0.002354
|
|
1.54402 2.65437 5.05336 0.000000 0.136639 0.002563
|
|
1.54402 6.26009 2.52650 0.000000 -0.138452 0.002241
|
|
1.54402 9.82586 7.58139 0.000000 -0.135440 0.002318
|
|
0.00000 5.32870 10.10826 0.000000 0.136705 0.002353
|
|
0.00000 5.32870 5.05336 0.000000 0.136680 0.002512
|
|
0.00000 8.93442 2.52650 0.000000 -0.138467 0.002241
|
|
0.00000 7.15153 7.58139 -0.000000 -0.135450 0.002328
|
|
1.54402 8.00302 10.10826 0.000000 0.136701 0.002360
|
|
1.54402 8.00302 5.05336 -0.000000 0.136696 0.002563
|
|
4.63208 0.91144 2.52650 0.000000 -0.138481 0.002238
|
|
4.63208 4.47721 7.58139 0.000000 -0.135459 0.002329
|
|
3.08805 10.67735 10.10826 0.000000 0.136745 0.002359
|
|
3.08805 10.67735 5.05336 -0.000000 0.136594 0.002524
|
|
3.08805 3.58577 2.52650 -0.000000 -0.138486 0.002231
|
|
3.08805 1.80288 7.58139 0.000000 -0.135434 0.002338
|
|
4.63208 2.65437 10.10826 0.000000 0.136698 0.002354
|
|
4.63208 2.65437 5.05336 0.000000 0.136639 0.002563
|
|
4.63208 6.26009 2.52650 -0.000000 -0.138452 0.002241
|
|
4.63208 9.82586 7.58139 0.000000 -0.135440 0.002318
|
|
3.08805 5.32870 10.10826 0.000000 0.136705 0.002353
|
|
3.08805 5.32870 5.05336 0.000000 0.136680 0.002512
|
|
3.08805 8.93442 2.52650 0.000000 -0.138467 0.002241
|
|
3.08805 7.15153 7.58139 0.000000 -0.135450 0.002328
|
|
4.63208 8.00302 10.10826 0.000000 0.136701 0.002360
|
|
4.63208 8.00302 5.05336 0.000000 0.136696 0.002563
|
|
7.72012 0.91144 2.52650 0.000000 -0.138481 0.002238
|
|
7.72012 4.47721 7.58139 -0.000000 -0.135459 0.002329
|
|
6.17610 10.67735 10.10826 0.000000 0.136745 0.002359
|
|
6.17610 10.67735 5.05336 0.000000 0.136594 0.002524
|
|
6.17610 3.58577 2.52650 0.000000 -0.138486 0.002231
|
|
6.17610 1.80288 7.58139 -0.000000 -0.135434 0.002338
|
|
7.72012 2.65437 10.10826 -0.000000 0.136698 0.002354
|
|
7.72012 2.65437 5.05336 0.000000 0.136639 0.002563
|
|
7.72012 6.26009 2.52650 0.000000 -0.138452 0.002241
|
|
7.72012 9.82586 7.58139 0.000000 -0.135440 0.002318
|
|
6.17610 5.32870 10.10826 0.000000 0.136705 0.002353
|
|
6.17610 5.32870 5.05336 0.000000 0.136680 0.002512
|
|
6.17610 8.93442 2.52650 -0.000000 -0.138467 0.002241
|
|
6.17610 7.15153 7.58139 -0.000000 -0.135450 0.002328
|
|
7.72012 8.00302 10.10826 -0.000000 0.136701 0.002360
|
|
7.72012 8.00302 5.05336 -0.000000 0.136696 0.002563
|
|
10.80818 0.91144 2.52650 -0.000000 -0.138481 0.002238
|
|
10.80818 4.47721 7.58139 0.000000 -0.135459 0.002329
|
|
9.26415 10.67735 10.10826 -0.000000 0.136745 0.002359
|
|
9.26415 10.67735 5.05336 0.000000 0.136594 0.002524
|
|
9.26415 3.58577 2.52650 0.000000 -0.138486 0.002231
|
|
9.26415 1.80288 7.58139 0.000000 -0.135434 0.002338
|
|
10.80818 2.65437 10.10826 -0.000000 0.136698 0.002354
|
|
10.80818 2.65437 5.05336 -0.000000 0.136639 0.002563
|
|
10.80818 6.26009 2.52650 -0.000000 -0.138452 0.002241
|
|
10.80818 9.82586 7.58139 -0.000000 -0.135440 0.002318
|
|
9.26415 5.32870 10.10826 -0.000000 0.136705 0.002353
|
|
9.26415 5.32870 5.05336 -0.000000 0.136680 0.002512
|
|
9.26415 8.93442 2.52650 0.000000 -0.138467 0.002241
|
|
9.26415 7.15153 7.58139 0.000000 -0.135450 0.002328
|
|
10.80818 8.00302 10.10826 -0.000000 0.136701 0.002360
|
|
10.80818 8.00302 5.05336 -0.000000 0.136696 0.002563
|
|
1.54402 0.87338 4.42751 -0.000000 0.052595 -0.003300
|
|
1.54402 4.43914 9.48239 -0.000000 0.053306 -0.003052
|
|
0.00000 0.01798 1.89353 0.000000 -0.052471 -0.001512
|
|
0.00000 0.01798 6.94843 -0.000000 -0.052979 -0.001594
|
|
0.00000 3.54770 4.42751 -0.000000 0.052737 -0.003300
|
|
0.00000 1.76482 9.48239 0.000000 0.053293 -0.003052
|
|
1.54402 2.69231 1.89353 -0.000000 -0.052412 -0.001524
|
|
1.54402 2.69231 6.94843 -0.000000 -0.052926 -0.001596
|
|
1.54402 6.22203 4.42751 -0.000000 0.052440 -0.003293
|
|
1.54402 9.78779 9.48239 0.000000 0.053292 -0.003057
|
|
0.00000 5.36663 1.89353 0.000000 -0.052433 -0.001506
|
|
0.00000 5.36663 6.94843 0.000000 -0.052934 -0.001597
|
|
0.00000 8.89635 4.42751 0.000000 0.052751 -0.003287
|
|
0.00000 7.11347 9.48239 0.000000 0.053301 -0.003054
|
|
1.54402 8.04096 1.89353 0.000000 -0.052423 -0.001537
|
|
1.54402 8.04096 6.94843 0.000000 -0.052927 -0.001589
|
|
4.63208 0.87338 4.42751 -0.000000 0.052595 -0.003300
|
|
4.63208 4.43914 9.48239 0.000000 0.053306 -0.003052
|
|
3.08805 0.01798 1.89353 0.000000 -0.052471 -0.001512
|
|
3.08805 0.01798 6.94843 0.000000 -0.052979 -0.001594
|
|
3.08805 3.54770 4.42751 -0.000000 0.052737 -0.003300
|
|
3.08805 1.76482 9.48239 0.000000 0.053292 -0.003052
|
|
4.63208 2.69231 1.89353 -0.000000 -0.052412 -0.001524
|
|
4.63208 2.69231 6.94843 -0.000000 -0.052926 -0.001596
|
|
4.63208 6.22203 4.42751 0.000000 0.052440 -0.003293
|
|
4.63208 9.78779 9.48239 0.000000 0.053292 -0.003057
|
|
3.08805 5.36663 1.89353 -0.000000 -0.052433 -0.001506
|
|
3.08805 5.36663 6.94843 -0.000000 -0.052934 -0.001597
|
|
3.08805 8.89635 4.42751 -0.000000 0.052751 -0.003287
|
|
3.08805 7.11347 9.48239 -0.000000 0.053301 -0.003054
|
|
4.63208 8.04096 1.89353 0.000000 -0.052423 -0.001537
|
|
4.63208 8.04096 6.94843 0.000000 -0.052927 -0.001589
|
|
7.72012 0.87338 4.42751 0.000000 0.052595 -0.003300
|
|
7.72012 4.43914 9.48239 0.000000 0.053306 -0.003052
|
|
6.17610 0.01798 1.89353 0.000000 -0.052471 -0.001512
|
|
6.17610 0.01798 6.94843 0.000000 -0.052979 -0.001594
|
|
6.17610 3.54770 4.42751 -0.000000 0.052737 -0.003300
|
|
6.17610 1.76482 9.48239 -0.000000 0.053292 -0.003052
|
|
7.72012 2.69231 1.89353 0.000000 -0.052412 -0.001524
|
|
7.72012 2.69231 6.94843 0.000000 -0.052926 -0.001596
|
|
7.72012 6.22203 4.42751 -0.000000 0.052440 -0.003293
|
|
7.72012 9.78779 9.48239 -0.000000 0.053292 -0.003057
|
|
6.17610 5.36663 1.89353 -0.000000 -0.052433 -0.001506
|
|
6.17610 5.36663 6.94843 0.000000 -0.052934 -0.001597
|
|
6.17610 8.89635 4.42751 -0.000000 0.052751 -0.003287
|
|
6.17610 7.11347 9.48239 0.000000 0.053301 -0.003054
|
|
7.72012 8.04096 1.89353 -0.000000 -0.052423 -0.001537
|
|
7.72012 8.04096 6.94843 -0.000000 -0.052927 -0.001589
|
|
10.80818 0.87338 4.42751 0.000000 0.052595 -0.003300
|
|
10.80818 4.43914 9.48239 0.000000 0.053306 -0.003052
|
|
9.26415 0.01798 1.89353 -0.000000 -0.052471 -0.001512
|
|
9.26415 0.01798 6.94843 -0.000000 -0.052979 -0.001594
|
|
9.26415 3.54770 4.42751 0.000000 0.052737 -0.003300
|
|
9.26415 1.76482 9.48239 -0.000000 0.053292 -0.003052
|
|
10.80818 2.69231 1.89353 -0.000000 -0.052412 -0.001524
|
|
10.80818 2.69231 6.94843 -0.000000 -0.052926 -0.001596
|
|
10.80818 6.22203 4.42751 -0.000000 0.052440 -0.003293
|
|
10.80818 9.78779 9.48239 -0.000000 0.053292 -0.003057
|
|
9.26415 5.36663 1.89353 0.000000 -0.052433 -0.001506
|
|
9.26415 5.36663 6.94843 -0.000000 -0.052934 -0.001597
|
|
9.26415 8.89635 4.42751 -0.000000 0.052751 -0.003287
|
|
9.26415 7.11347 9.48239 -0.000000 0.053301 -0.003054
|
|
10.80818 8.04096 1.89353 -0.000000 -0.052423 -0.001537
|
|
10.80818 8.04096 6.94843 -0.000000 -0.052927 -0.001589
|
|
-----------------------------------------------------------------------------------
|
|
total drift: 0.000000 -0.003967 0.006141
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.14056189 eV
|
|
|
|
energy without entropy= -964.14056189 energy(sigma->0) = -964.14056189
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0859: real time 0.0862
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response reoptimize wavefunctions
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 37.7640: real time 37.9782
|
|
LRDIAG: cpu time 1.3437: real time 1.3509
|
|
LRDIIS: cpu time 101.3377: real time 101.7761
|
|
--------------------------------------------
|
|
LOOP: cpu time 140.4456: real time 141.1054
|
|
|
|
free energy TOTEN = -2841.24895230 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 37.5760: real time 37.8587
|
|
LRDIAG: cpu time 1.3180: real time 1.3235
|
|
LRDIIS: cpu time 57.1559: real time 57.4033
|
|
--------------------------------------------
|
|
LOOP: cpu time 96.0499: real time 96.5855
|
|
|
|
free energy TOTEN = -1861.51488223 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 37.4814: real time 37.7368
|
|
LRDIAG: cpu time 1.2904: real time 1.2940
|
|
LRDIIS: cpu time 59.1432: real time 59.4418
|
|
--------------------------------------------
|
|
LOOP: cpu time 97.9150: real time 98.4726
|
|
|
|
free energy TOTEN = -1864.82780359 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.2851: real time 1.2887
|
|
LRDIIS: cpu time 62.1991: real time 62.5461
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.4842: real time 63.8348
|
|
|
|
free energy TOTEN = -1864.97045044 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.2868: real time 1.2906
|
|
LRDIIS: cpu time 64.0091: real time 64.3287
|
|
--------------------------------------------
|
|
LOOP: cpu time 65.2959: real time 65.6193
|
|
|
|
free energy TOTEN = -1864.98725417 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.2782: real time 1.2819
|
|
LRDIIS: cpu time 69.5607: real time 69.8631
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.8390: real time 71.1450
|
|
|
|
free energy TOTEN = -1864.98941527 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.2748: real time 1.2783
|
|
LRDIIS: cpu time 74.5039: real time 74.7825
|
|
--------------------------------------------
|
|
LOOP: cpu time 75.7787: real time 76.0609
|
|
|
|
free energy TOTEN = -1864.98966530 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.2802: real time 1.2839
|
|
LRDIIS: cpu time 79.6513: real time 79.9725
|
|
--------------------------------------------
|
|
LOOP: cpu time 80.9315: real time 81.2564
|
|
|
|
free energy TOTEN = -1864.98984470 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.3090: real time 1.3128
|
|
LRDIIS: cpu time 80.5167: real time 80.8468
|
|
--------------------------------------------
|
|
LOOP: cpu time 81.8257: real time 82.1596
|
|
|
|
free energy TOTEN = -1864.99097743 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.3128: real time 1.3165
|
|
LRDIIS: cpu time 81.6084: real time 81.9377
|
|
--------------------------------------------
|
|
LOOP: cpu time 82.9211: real time 83.2541
|
|
|
|
free energy TOTEN = -1864.99088005 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 37.7242: real time 37.9665
|
|
LRDIAG: cpu time 1.3074: real time 1.3112
|
|
LRDIIS: cpu time 99.9590: real time 100.3754
|
|
--------------------------------------------
|
|
LOOP: cpu time 138.9907: real time 139.6532
|
|
|
|
free energy TOTEN = -2658.95307488 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 37.8253: real time 38.0049
|
|
LRDIAG: cpu time 1.3538: real time 1.3579
|
|
LRDIIS: cpu time 56.8501: real time 57.1179
|
|
--------------------------------------------
|
|
LOOP: cpu time 96.0292: real time 96.4807
|
|
|
|
free energy TOTEN = -1861.16172489 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 37.7490: real time 37.8926
|
|
LRDIAG: cpu time 1.3257: real time 1.3329
|
|
LRDIIS: cpu time 59.6453: real time 59.9691
|
|
--------------------------------------------
|
|
LOOP: cpu time 98.7199: real time 99.1946
|
|
|
|
free energy TOTEN = -1864.97793408 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.3039: real time 1.3160
|
|
LRDIIS: cpu time 62.2306: real time 62.5623
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.5345: real time 63.8783
|
|
|
|
free energy TOTEN = -1865.25267790 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.2826: real time 1.2871
|
|
LRDIIS: cpu time 63.9406: real time 64.2213
|
|
--------------------------------------------
|
|
LOOP: cpu time 65.2232: real time 65.5084
|
|
|
|
free energy TOTEN = -1865.28894467 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.2815: real time 1.2852
|
|
LRDIIS: cpu time 69.0876: real time 69.3919
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.3691: real time 70.6771
|
|
|
|
free energy TOTEN = -1865.29648667 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.2794: real time 1.2831
|
|
LRDIIS: cpu time 74.7520: real time 75.1100
|
|
--------------------------------------------
|
|
LOOP: cpu time 76.0314: real time 76.3962
|
|
|
|
free energy TOTEN = -1865.29775819 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.2795: real time 1.2863
|
|
LRDIIS: cpu time 78.5849: real time 78.8956
|
|
--------------------------------------------
|
|
LOOP: cpu time 79.8644: real time 80.1787
|
|
|
|
free energy TOTEN = -1865.29877618 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.3187: real time 1.3225
|
|
LRDIIS: cpu time 80.1794: real time 80.4961
|
|
--------------------------------------------
|
|
LOOP: cpu time 81.4981: real time 81.8186
|
|
|
|
free energy TOTEN = -1865.29786089 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 10) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.2866: real time 1.2937
|
|
LRDIIS: cpu time 80.8863: real time 81.2967
|
|
--------------------------------------------
|
|
LOOP: cpu time 82.1729: real time 82.5904
|
|
|
|
free energy TOTEN = -1865.29888550 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 37.6862: real time 37.8480
|
|
LRDIAG: cpu time 1.3414: real time 1.3461
|
|
LRDIIS: cpu time 100.5074: real time 101.2189
|
|
--------------------------------------------
|
|
LOOP: cpu time 139.5352: real time 140.4132
|
|
|
|
free energy TOTEN = -2793.35575458 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 37.4826: real time 37.7502
|
|
LRDIAG: cpu time 1.3181: real time 1.3250
|
|
LRDIIS: cpu time 56.9060: real time 57.3784
|
|
--------------------------------------------
|
|
LOOP: cpu time 95.7068: real time 96.4537
|
|
|
|
free energy TOTEN = -1865.74381332 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 37.4335: real time 37.7088
|
|
LRDIAG: cpu time 1.2872: real time 1.2935
|
|
LRDIIS: cpu time 58.3436: real time 58.7548
|
|
--------------------------------------------
|
|
LOOP: cpu time 97.0643: real time 97.7571
|
|
|
|
free energy TOTEN = -1868.20909215 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.3150: real time 1.3216
|
|
LRDIIS: cpu time 61.6770: real time 62.1628
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.9921: real time 63.4844
|
|
|
|
free energy TOTEN = -1868.18542539 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.2904: real time 1.2960
|
|
LRDIIS: cpu time 65.1945: real time 65.4798
|
|
--------------------------------------------
|
|
LOOP: cpu time 66.4849: real time 66.7758
|
|
|
|
free energy TOTEN = -1868.17954982 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.2717: real time 1.2756
|
|
LRDIIS: cpu time 67.4421: real time 67.8877
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.7139: real time 69.1633
|
|
|
|
free energy TOTEN = -1868.18270200 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.2877: real time 1.2916
|
|
LRDIIS: cpu time 72.5071: real time 72.8584
|
|
--------------------------------------------
|
|
LOOP: cpu time 73.7947: real time 74.1500
|
|
|
|
free energy TOTEN = -1868.18589296 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.3212: real time 1.3264
|
|
LRDIIS: cpu time 77.0418: real time 77.3770
|
|
--------------------------------------------
|
|
LOOP: cpu time 78.3630: real time 78.7034
|
|
|
|
free energy TOTEN = -1868.18971221 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.2827: real time 1.2896
|
|
LRDIIS: cpu time 79.1237: real time 79.4621
|
|
--------------------------------------------
|
|
LOOP: cpu time 80.4064: real time 80.7517
|
|
|
|
free energy TOTEN = -1868.18559489 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 10) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.3166: real time 1.3205
|
|
LRDIIS: cpu time 80.6937: real time 81.0303
|
|
--------------------------------------------
|
|
LOOP: cpu time 82.0103: real time 82.3508
|
|
|
|
free energy TOTEN = -1868.19361043 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1703: real time 0.1723
|
|
HAMIL1: cpu time 20.3550: real time 20.4658
|
|
LRDIAG: cpu time 1.2944: real time 1.2981
|
|
LRDIIS: cpu time 71.4448: real time 71.7394
|
|
LRDIAG: cpu time 1.3575: real time 1.3629
|
|
--------------------------------------------
|
|
LOOP: cpu time 94.6228: real time 95.0413
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.48595311
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.48595311 eV
|
|
|
|
energy without entropy = -22.48595311
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1681: real time 0.1689
|
|
HAMIL1: cpu time 20.3625: real time 20.4865
|
|
LRDIAG: cpu time 1.2940: real time 1.3009
|
|
LRDIIS: cpu time 58.1818: real time 58.4375
|
|
LRDIAG: cpu time 1.3438: real time 1.3508
|
|
--------------------------------------------
|
|
LOOP: cpu time 81.3504: real time 81.7450
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.07700218
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07700218 eV
|
|
|
|
energy without entropy = -23.07700218
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1687: real time 0.1697
|
|
HAMIL1: cpu time 20.4745: real time 20.5739
|
|
LRDIAG: cpu time 1.2933: real time 1.2970
|
|
LRDIIS: cpu time 58.4930: real time 58.7780
|
|
LRDIAG: cpu time 1.2853: real time 1.2890
|
|
--------------------------------------------
|
|
LOOP: cpu time 81.7151: real time 82.1080
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.08507551
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08507551 eV
|
|
|
|
energy without entropy = -23.08507551
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1689: real time 0.1699
|
|
HAMIL1: cpu time 20.5190: real time 20.6076
|
|
LRDIAG: cpu time 1.3142: real time 1.3263
|
|
LRDIIS: cpu time 60.4071: real time 60.7496
|
|
LRDIAG: cpu time 1.2886: real time 1.2921
|
|
--------------------------------------------
|
|
LOOP: cpu time 83.6980: real time 84.1457
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.08538803
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08538803 eV
|
|
|
|
energy without entropy = -23.08538803
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1683: real time 0.1692
|
|
HAMIL1: cpu time 20.3961: real time 20.5110
|
|
LRDIAG: cpu time 1.3184: real time 1.3311
|
|
LRDIIS: cpu time 60.6308: real time 61.0100
|
|
LRDIAG: cpu time 1.3156: real time 1.3291
|
|
--------------------------------------------
|
|
LOOP: cpu time 83.8296: real time 84.3508
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.08540497
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08540497 eV
|
|
|
|
energy without entropy = -23.08540497
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1684: real time 0.1694
|
|
HAMIL1: cpu time 20.3878: real time 20.5032
|
|
LRDIAG: cpu time 1.2909: real time 1.2987
|
|
LRDIIS: cpu time 62.2682: real time 62.7996
|
|
LRDIAG: cpu time 1.3054: real time 1.3209
|
|
--------------------------------------------
|
|
LOOP: cpu time 85.4210: real time 86.0921
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.08540623
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08540623 eV
|
|
|
|
energy without entropy = -23.08540623
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1679: real time 0.1691
|
|
HAMIL1: cpu time 20.2868: real time 20.4420
|
|
LRDIAG: cpu time 1.2865: real time 1.2929
|
|
LRDIIS: cpu time 64.4190: real time 64.9629
|
|
LRDIAG: cpu time 1.3181: real time 1.3258
|
|
--------------------------------------------
|
|
LOOP: cpu time 87.4786: real time 88.1930
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.08540636
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08540636 eV
|
|
|
|
energy without entropy = -23.08540636
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1677: real time 0.1689
|
|
HAMIL1: cpu time 20.2610: real time 20.4326
|
|
LRDIAG: cpu time 1.2916: real time 1.2992
|
|
LRDIIS: cpu time 66.7092: real time 67.2432
|
|
LRDIAG: cpu time 1.2884: real time 1.2948
|
|
--------------------------------------------
|
|
LOOP: cpu time 89.7183: real time 90.4389
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.08540636
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08540636 eV
|
|
|
|
energy without entropy = -23.08540636
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1683: real time 0.1695
|
|
HAMIL1: cpu time 20.2859: real time 20.4915
|
|
LRDIAG: cpu time 1.3146: real time 1.3302
|
|
LRDIIS: cpu time 67.6388: real time 68.1072
|
|
LRDIAG: cpu time 1.2875: real time 1.2938
|
|
--------------------------------------------
|
|
LOOP: cpu time 90.6953: real time 91.3925
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.08540633
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08540633 eV
|
|
|
|
energy without entropy = -23.08540633
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 1 : 46.171 -0.000 -0.000
|
|
dielectric tensor component 1 : 7.254 -0.000 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1780: real time 0.1789
|
|
HAMIL1: cpu time 20.3800: real time 20.5013
|
|
LRDIAG: cpu time 1.3247: real time 1.3344
|
|
LRDIIS: cpu time 71.9989: real time 72.4602
|
|
LRDIAG: cpu time 1.3184: real time 1.3248
|
|
--------------------------------------------
|
|
LOOP: cpu time 95.2003: real time 95.8001
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.48620635
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.48620635 eV
|
|
|
|
energy without entropy = -22.48620635
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1687: real time 0.1698
|
|
HAMIL1: cpu time 20.3647: real time 20.5184
|
|
LRDIAG: cpu time 1.2923: real time 1.2987
|
|
LRDIIS: cpu time 58.3969: real time 58.9049
|
|
LRDIAG: cpu time 1.3027: real time 1.3090
|
|
--------------------------------------------
|
|
LOOP: cpu time 81.5257: real time 82.2011
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.07252396
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07252396 eV
|
|
|
|
energy without entropy = -23.07252396
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1697: real time 0.1708
|
|
HAMIL1: cpu time 20.3476: real time 20.4714
|
|
LRDIAG: cpu time 1.2909: real time 1.2971
|
|
LRDIIS: cpu time 58.5654: real time 58.9553
|
|
LRDIAG: cpu time 1.2831: real time 1.2895
|
|
--------------------------------------------
|
|
LOOP: cpu time 81.6571: real time 82.1843
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.08049335
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08049335 eV
|
|
|
|
energy without entropy = -23.08049335
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1688: real time 0.1697
|
|
HAMIL1: cpu time 20.3154: real time 20.4790
|
|
LRDIAG: cpu time 1.2910: real time 1.3007
|
|
LRDIIS: cpu time 59.9320: real time 60.2303
|
|
LRDIAG: cpu time 1.2906: real time 1.2944
|
|
--------------------------------------------
|
|
LOOP: cpu time 82.9982: real time 83.4744
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.08079727
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08079727 eV
|
|
|
|
energy without entropy = -23.08079727
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1685: real time 0.1694
|
|
HAMIL1: cpu time 20.3971: real time 20.5003
|
|
LRDIAG: cpu time 1.3294: real time 1.3332
|
|
LRDIIS: cpu time 60.4666: real time 60.7034
|
|
LRDIAG: cpu time 1.3466: real time 1.3581
|
|
--------------------------------------------
|
|
LOOP: cpu time 83.7085: real time 84.0646
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.08081409
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08081409 eV
|
|
|
|
energy without entropy = -23.08081409
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1782: real time 0.1977
|
|
HAMIL1: cpu time 20.4109: real time 20.4919
|
|
LRDIAG: cpu time 1.2952: real time 1.2988
|
|
LRDIIS: cpu time 62.5954: real time 62.8625
|
|
LRDIAG: cpu time 1.2896: real time 1.2933
|
|
--------------------------------------------
|
|
LOOP: cpu time 85.7695: real time 86.1446
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.08081529
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08081529 eV
|
|
|
|
energy without entropy = -23.08081529
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1690: real time 0.1698
|
|
HAMIL1: cpu time 20.4676: real time 20.5671
|
|
LRDIAG: cpu time 1.3109: real time 1.3168
|
|
LRDIIS: cpu time 65.9718: real time 66.2708
|
|
LRDIAG: cpu time 1.2810: real time 1.2845
|
|
--------------------------------------------
|
|
LOOP: cpu time 89.2006: real time 89.6094
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.08081540
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08081540 eV
|
|
|
|
energy without entropy = -23.08081540
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1690: real time 0.1698
|
|
HAMIL1: cpu time 20.4853: real time 20.5588
|
|
LRDIAG: cpu time 1.2946: real time 1.2998
|
|
LRDIIS: cpu time 67.8371: real time 68.1798
|
|
LRDIAG: cpu time 1.3103: real time 1.3142
|
|
--------------------------------------------
|
|
LOOP: cpu time 91.0967: real time 91.5227
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.08081540
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08081540 eV
|
|
|
|
energy without entropy = -23.08081540
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1683: real time 0.1690
|
|
HAMIL1: cpu time 20.4373: real time 20.5373
|
|
LRDIAG: cpu time 1.2910: real time 1.2948
|
|
LRDIIS: cpu time 68.6250: real time 69.0326
|
|
LRDIAG: cpu time 1.2806: real time 1.2848
|
|
--------------------------------------------
|
|
LOOP: cpu time 91.8025: real time 92.3188
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.08081540
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08081540 eV
|
|
|
|
energy without entropy = -23.08081540
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 2 : -0.000 46.162 -0.059
|
|
dielectric tensor component 2 : -0.000 7.253 -0.008
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.2044: real time 0.2081
|
|
HAMIL1: cpu time 20.4659: real time 20.5497
|
|
LRDIAG: cpu time 1.2962: real time 1.3000
|
|
LRDIIS: cpu time 72.4838: real time 72.8920
|
|
LRDIAG: cpu time 1.3347: real time 1.3385
|
|
--------------------------------------------
|
|
LOOP: cpu time 95.7853: real time 96.2886
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.43540458
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.43540458 eV
|
|
|
|
energy without entropy = -23.43540458
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1689: real time 0.1696
|
|
HAMIL1: cpu time 20.4829: real time 20.5755
|
|
LRDIAG: cpu time 1.2939: real time 1.2978
|
|
LRDIIS: cpu time 58.3451: real time 58.5986
|
|
LRDIAG: cpu time 1.3125: real time 1.3163
|
|
--------------------------------------------
|
|
LOOP: cpu time 81.6036: real time 81.9581
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -24.15700028
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15700028 eV
|
|
|
|
energy without entropy = -24.15700028
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1683: real time 0.1693
|
|
HAMIL1: cpu time 20.4257: real time 20.5078
|
|
LRDIAG: cpu time 1.2945: real time 1.2981
|
|
LRDIIS: cpu time 58.8684: real time 59.2036
|
|
LRDIAG: cpu time 1.2825: real time 1.2861
|
|
--------------------------------------------
|
|
LOOP: cpu time 82.0397: real time 82.4653
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -24.16644578
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.16644578 eV
|
|
|
|
energy without entropy = -24.16644578
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1684: real time 0.1692
|
|
HAMIL1: cpu time 20.4285: real time 20.5011
|
|
LRDIAG: cpu time 1.2940: real time 1.2978
|
|
LRDIIS: cpu time 60.3399: real time 60.6738
|
|
LRDIAG: cpu time 1.3172: real time 1.3252
|
|
--------------------------------------------
|
|
LOOP: cpu time 83.5484: real time 83.9674
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -24.16677866
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.16677866 eV
|
|
|
|
energy without entropy = -24.16677866
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1673: real time 0.1678
|
|
HAMIL1: cpu time 20.3712: real time 20.4813
|
|
LRDIAG: cpu time 1.2904: real time 1.2942
|
|
LRDIIS: cpu time 60.5235: real time 60.7745
|
|
LRDIAG: cpu time 1.2815: real time 1.2854
|
|
--------------------------------------------
|
|
LOOP: cpu time 83.6342: real time 84.0036
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -24.16679613
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.16679613 eV
|
|
|
|
energy without entropy = -24.16679613
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1674: real time 0.1682
|
|
HAMIL1: cpu time 20.3745: real time 20.4427
|
|
LRDIAG: cpu time 1.3143: real time 1.3681
|
|
LRDIIS: cpu time 61.8658: real time 62.1777
|
|
LRDIAG: cpu time 1.2883: real time 1.2973
|
|
--------------------------------------------
|
|
LOOP: cpu time 85.0106: real time 85.4543
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -24.16679729
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.16679729 eV
|
|
|
|
energy without entropy = -24.16679729
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1672: real time 0.1679
|
|
HAMIL1: cpu time 20.3551: real time 20.4401
|
|
LRDIAG: cpu time 1.2896: real time 1.2933
|
|
LRDIIS: cpu time 64.1214: real time 64.4049
|
|
LRDIAG: cpu time 1.2857: real time 1.3212
|
|
--------------------------------------------
|
|
LOOP: cpu time 87.2193: real time 87.6278
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -24.16679739
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.16679739 eV
|
|
|
|
energy without entropy = -24.16679739
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1671: real time 0.1681
|
|
HAMIL1: cpu time 20.4960: real time 20.5676
|
|
LRDIAG: cpu time 1.2974: real time 1.3045
|
|
LRDIIS: cpu time 66.0404: real time 66.3358
|
|
LRDIAG: cpu time 1.3402: real time 1.3953
|
|
--------------------------------------------
|
|
LOOP: cpu time 89.3414: real time 89.7716
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -24.16679740
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.16679740 eV
|
|
|
|
energy without entropy = -24.16679740
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1663: real time 0.1671
|
|
HAMIL1: cpu time 20.4701: real time 20.5763
|
|
LRDIAG: cpu time 1.2939: real time 1.3009
|
|
LRDIIS: cpu time 67.0709: real time 67.3967
|
|
LRDIAG: cpu time 1.2826: real time 1.2937
|
|
--------------------------------------------
|
|
LOOP: cpu time 90.2841: real time 90.7349
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -24.16679755
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.16679755 eV
|
|
|
|
energy without entropy = -24.16679755
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.059 48.333
|
|
dielectric tensor component 3 : -0.000 -0.008 7.547
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
|
|
------------------------------------------------------
|
|
7.254212 -0.000014 -0.000007
|
|
-0.000021 7.252967 -0.007956
|
|
-0.000008 -0.007940 7.547151
|
|
------------------------------------------------------
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1765: real time 0.1774
|
|
HAMIL1: cpu time 20.4255: real time 20.5080
|
|
LRDIAG: cpu time 1.2911: real time 1.2948
|
|
LRDIIS: cpu time 71.4550: real time 71.8723
|
|
LRDIAG: cpu time 1.3197: real time 1.3235
|
|
--------------------------------------------
|
|
LOOP: cpu time 94.6681: real time 95.1765
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.48595311
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.48595311 eV
|
|
|
|
energy without entropy = -22.48595311
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1670: real time 0.1676
|
|
HAMIL1: cpu time 20.4065: real time 20.5145
|
|
LRDIAG: cpu time 1.2943: real time 1.2981
|
|
LRDIIS: cpu time 57.9653: real time 58.2495
|
|
LRDIAG: cpu time 1.3196: real time 1.3237
|
|
MIXING: cpu time 0.0031: real time 0.0031
|
|
--------------------------------------------
|
|
LOOP: cpu time 83.4369: real time 83.8472
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.69603E+00 rms(broyden)= 0.69592E+00
|
|
rms(prec ) = 0.82044E+00
|
|
weight for this iteration 100.00
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.07700218
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07700218 eV
|
|
|
|
energy without entropy = -23.07700218
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1637: real time 0.1645
|
|
HAMIL1: cpu time 20.5631: real time 20.6465
|
|
LRDIAG: cpu time 1.3254: real time 1.3422
|
|
LRDIIS: cpu time 58.2517: real time 58.5160
|
|
LRDIAG: cpu time 1.2883: real time 1.2952
|
|
MIXING: cpu time 0.0032: real time 0.0032
|
|
--------------------------------------------
|
|
LOOP: cpu time 83.8778: real time 84.2572
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41110E+00 rms(broyden)= 0.41109E+00
|
|
rms(prec ) = 0.47827E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3588
|
|
2.3588
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43841998
|
|
-V(xc)+E(xc) XCENC = 0.25244736
|
|
PAW double counting = 1.95180530 -1.94964278
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.24252896
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.42633906 eV
|
|
|
|
energy without entropy = -22.42633906
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1639: real time 0.1647
|
|
HAMIL1: cpu time 20.4941: real time 20.5722
|
|
LRDIAG: cpu time 1.3213: real time 1.3330
|
|
LRDIIS: cpu time 59.5467: real time 59.8165
|
|
LRDIAG: cpu time 1.2850: real time 1.2907
|
|
MIXING: cpu time 0.0030: real time 0.0030
|
|
--------------------------------------------
|
|
LOOP: cpu time 85.0946: real time 85.4673
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.64092E-01 rms(broyden)= 0.64089E-01
|
|
rms(prec ) = 0.72810E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.2131
|
|
2.0500 2.3762
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.32931580
|
|
-V(xc)+E(xc) XCENC = 1.41721954
|
|
PAW double counting = 10.45381803 -10.44045925
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.43629290
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.33503038 eV
|
|
|
|
energy without entropy = -22.33503038
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.2018: real time 0.2026
|
|
HAMIL1: cpu time 20.4392: real time 20.5652
|
|
LRDIAG: cpu time 1.2968: real time 1.3040
|
|
LRDIIS: cpu time 59.8163: real time 60.1439
|
|
LRDIAG: cpu time 1.2841: real time 1.2875
|
|
MIXING: cpu time 0.0033: real time 0.0033
|
|
--------------------------------------------
|
|
LOOP: cpu time 85.3221: real time 85.7938
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.78538E-02 rms(broyden)= 0.78528E-02
|
|
rms(prec ) = 0.85640E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0302
|
|
1.5352 2.4654 2.0901
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.40568452
|
|
-V(xc)+E(xc) XCENC = 1.54819943
|
|
PAW double counting = 10.36721675 -10.35169541
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52843255
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37039630 eV
|
|
|
|
energy without entropy = -22.37039630
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1641: real time 0.1652
|
|
HAMIL1: cpu time 20.5318: real time 20.6177
|
|
LRDIAG: cpu time 1.3342: real time 1.3380
|
|
LRDIIS: cpu time 61.6054: real time 61.8655
|
|
LRDIAG: cpu time 1.2828: real time 1.2864
|
|
MIXING: cpu time 0.0024: real time 0.0024
|
|
--------------------------------------------
|
|
LOOP: cpu time 87.2181: real time 87.5826
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37170E-02 rms(broyden)= 0.37167E-02
|
|
rms(prec ) = 0.39903E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1158
|
|
1.0589 3.0356 1.8653 2.5035
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41862805
|
|
-V(xc)+E(xc) XCENC = 1.56205402
|
|
PAW double counting = 10.15018169 -10.13472575
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53440174
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37551983 eV
|
|
|
|
energy without entropy = -22.37551983
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1636: real time 0.1643
|
|
HAMIL1: cpu time 20.4788: real time 20.5834
|
|
LRDIAG: cpu time 1.2975: real time 1.3011
|
|
LRDIIS: cpu time 60.1303: real time 60.4178
|
|
LRDIAG: cpu time 1.2848: real time 1.2885
|
|
MIXING: cpu time 0.0031: real time 0.0031
|
|
--------------------------------------------
|
|
LOOP: cpu time 85.6381: real time 86.0448
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.68185E-03 rms(broyden)= 0.68172E-03
|
|
rms(prec ) = 0.79331E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8682
|
|
2.8452 2.4379 1.9563 1.1827 0.9190
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42237824
|
|
-V(xc)+E(xc) XCENC = 1.56856233
|
|
PAW double counting = 9.94642138 -9.93107491
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.54048436
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37895379 eV
|
|
|
|
energy without entropy = -22.37895379
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1633: real time 0.1642
|
|
HAMIL1: cpu time 20.4634: real time 20.5365
|
|
LRDIAG: cpu time 1.3370: real time 1.3407
|
|
LRDIIS: cpu time 61.8798: real time 62.1711
|
|
LRDIAG: cpu time 1.2915: real time 1.2952
|
|
MIXING: cpu time 0.0034: real time 0.0034
|
|
--------------------------------------------
|
|
LOOP: cpu time 87.4191: real time 87.7985
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.20354E-03 rms(broyden)= 0.20350E-03
|
|
rms(prec ) = 0.23710E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.9033
|
|
2.9077 2.4578 2.1194 1.9781 0.9784 0.9784
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42486395
|
|
-V(xc)+E(xc) XCENC = 1.56930544
|
|
PAW double counting = 9.97194569 -9.95658636
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53862340
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37882258 eV
|
|
|
|
energy without entropy = -22.37882258
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1638: real time 0.1647
|
|
HAMIL1: cpu time 20.4476: real time 20.5481
|
|
LRDIAG: cpu time 1.3002: real time 1.3037
|
|
LRDIIS: cpu time 62.5242: real time 62.7883
|
|
LRDIAG: cpu time 1.3250: real time 1.3305
|
|
MIXING: cpu time 0.0032: real time 0.0032
|
|
--------------------------------------------
|
|
LOOP: cpu time 88.0441: real time 88.4248
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.39616E-04 rms(broyden)= 0.39603E-04
|
|
rms(prec ) = 0.45416E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8295
|
|
2.8894 2.4995 2.3190 1.8967 1.2484 1.0244 0.9289
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42439553
|
|
-V(xc)+E(xc) XCENC = 1.56924761
|
|
PAW double counting = 9.97347707 -9.95810811
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53910892
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37888787 eV
|
|
|
|
energy without entropy = -22.37888787
|
|
|
|
|
|
----------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1631: real time 0.1639
|
|
HAMIL1: cpu time 20.4639: real time 20.5313
|
|
LRDIAG: cpu time 1.2998: real time 1.3033
|
|
LRDIIS: cpu time 68.0929: real time 68.4840
|
|
LRDIAG: cpu time 1.2837: real time 1.2872
|
|
MIXING: cpu time 0.0032: real time 0.0032
|
|
--------------------------------------------
|
|
LOOP: cpu time 93.5871: real time 94.0629
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.19329E-04 rms(broyden)= 0.19327E-04
|
|
rms(prec ) = 0.21087E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8874
|
|
2.9455 2.7022 2.4689 2.1896 1.8741 1.0073 0.9559 0.9559
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42441666
|
|
-V(xc)+E(xc) XCENC = 1.56923117
|
|
PAW double counting = 9.97353541 -9.95816730
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53907201
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37888939 eV
|
|
|
|
energy without entropy = -22.37888939
|
|
|
|
|
|
----------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1639: real time 0.1647
|
|
HAMIL1: cpu time 20.4445: real time 20.5909
|
|
LRDIAG: cpu time 1.2994: real time 1.3028
|
|
LRDIIS: cpu time 71.7389: real time 72.0961
|
|
LRDIAG: cpu time 1.2825: real time 1.2862
|
|
MIXING: cpu time 0.0036: real time 0.0036
|
|
--------------------------------------------
|
|
LOOP: cpu time 97.2137: real time 97.7318
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.69338E-05 rms(broyden)= 0.69331E-05
|
|
rms(prec ) = 0.83272E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7930
|
|
2.9211 2.7349 2.4429 2.1776 1.9153 1.0616 1.0616 0.9510 0.8706
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42439945
|
|
-V(xc)+E(xc) XCENC = 1.56923768
|
|
PAW double counting = 9.97456254 -9.95919319
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53909993
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37889235 eV
|
|
|
|
energy without entropy = -22.37889235
|
|
|
|
|
|
----------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1631: real time 0.1640
|
|
HAMIL1: cpu time 20.5164: real time 20.5900
|
|
LRDIAG: cpu time 1.3014: real time 1.3049
|
|
LRDIIS: cpu time 75.5699: real time 75.8848
|
|
LRDIAG: cpu time 1.2846: real time 1.2882
|
|
MIXING: cpu time 0.0034: real time 0.0034
|
|
--------------------------------------------
|
|
LOOP: cpu time 101.1219: real time 101.5250
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.11318E-05 rms(broyden)= 0.11312E-05
|
|
rms(prec ) = 0.12315E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7430
|
|
2.9437 2.7169 2.4388 2.1717 1.8848 1.4357 1.0776 0.9439 0.9439 0.8731
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42440710
|
|
-V(xc)+E(xc) XCENC = 1.56923669
|
|
PAW double counting = 9.97448556 -9.95911647
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53909062
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37889194 eV
|
|
|
|
energy without entropy = -22.37889194
|
|
|
|
|
|
----------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1638: real time 0.1645
|
|
HAMIL1: cpu time 20.5111: real time 20.5865
|
|
LRDIAG: cpu time 1.3020: real time 1.3058
|
|
LRDIIS: cpu time 77.7969: real time 78.1596
|
|
LRDIAG: cpu time 1.2881: real time 1.2917
|
|
MIXING: cpu time 0.0034: real time 0.0034
|
|
--------------------------------------------
|
|
LOOP: cpu time 103.3470: real time 103.8035
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10458E-05 rms(broyden)= 0.10458E-05
|
|
rms(prec ) = 0.12353E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7306
|
|
2.9653 2.7439 2.4285 2.2550 1.9500 1.9500 1.0676 0.9817 0.9817 0.9346
|
|
0.7784
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42440777
|
|
-V(xc)+E(xc) XCENC = 1.56923742
|
|
PAW double counting = 9.97448392 -9.95911485
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53909085
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37889213 eV
|
|
|
|
energy without entropy = -22.37889213
|
|
|
|
|
|
----------------------------------------- Iteration 1( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1659: real time 0.1670
|
|
HAMIL1: cpu time 20.5014: real time 20.6204
|
|
LRDIAG: cpu time 1.2977: real time 1.3013
|
|
LRDIIS: cpu time 79.5912: real time 79.9097
|
|
LRDIAG: cpu time 1.2874: real time 1.2910
|
|
MIXING: cpu time 0.0194: real time 0.0194
|
|
--------------------------------------------
|
|
LOOP: cpu time 105.1564: real time 105.6089
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.27997E-06 rms(broyden)= 0.27990E-06
|
|
rms(prec ) = 0.30975E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6846
|
|
2.9692 2.7592 2.4007 2.4007 1.9851 1.9851 1.0595 1.0092 1.0092 0.9406
|
|
0.8482 0.8482
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42440921
|
|
-V(xc)+E(xc) XCENC = 1.56923759
|
|
PAW double counting = 9.97448458 -9.95911552
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53908949
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37889207 eV
|
|
|
|
energy without entropy = -22.37889207
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 1 : 44.360 -0.000 -0.000
|
|
dielectric tensor component 1 : 7.009 -0.000 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0627: real time 0.0628
|
|
FORNL : cpu time 23.6208: real time 23.7408
|
|
STRESS: cpu time 81.5405: real time 81.9296
|
|
FORCOR: cpu time 0.1237: real time 0.1240
|
|
OFIELD: cpu time 0.0006: real time 0.0006
|
|
FORLOC: cpu time 0.0621: real time 0.0624
|
|
FORNL : cpu time 23.6442: real time 23.7377
|
|
STRESS: cpu time 81.5255: real time 81.8850
|
|
FORCOR: cpu time 0.1244: real time 0.1249
|
|
OFIELD: cpu time 0.0007: real time 0.0006
|
|
FORNLD: cpu time 73.2232: real time 73.5608
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
-0.00123 0.05481 48.54185 ( -0.00003 -0.00002 1.91267)
|
|
0.05444 0.00057 0.00006 ( -0.00002 -0.00002 0.00000)
|
|
48.54181 0.00015 0.00050 ( 1.91267 0.00000 -0.00002)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
-0.00001 0.00066 0.58219
|
|
0.00065 0.00001 0.00000
|
|
0.58219 0.00000 0.00001
|
|
|
|
|
|
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.54402 0.91144 2.52650 2.66755 0.00002 0.00000 ( 0.21284 4.00000)
|
|
1.54402 4.47721 7.58139 2.67220 0.00000 0.00000 ( 0.21284 4.00000)
|
|
0.00000 10.67735 10.10826 2.68535 -0.00000 0.00000 ( 0.21277 4.00000)
|
|
0.00000 10.67735 5.05336 2.66959 -0.00000 0.00000 ( 0.21277 4.00000)
|
|
0.00000 3.58577 2.52650 2.66755 0.00001 -0.00000 ( 0.21284 4.00000)
|
|
0.00000 1.80288 7.58139 2.67219 0.00001 -0.00000 ( 0.21284 4.00000)
|
|
1.54402 2.65437 10.10826 2.68536 0.00000 0.00000 ( 0.21277 4.00000)
|
|
1.54402 2.65437 5.05336 2.66960 0.00001 0.00001 ( 0.21277 4.00000)
|
|
1.54402 6.26009 2.52650 2.66755 0.00001 0.00001 ( 0.21284 4.00000)
|
|
1.54402 9.82586 7.58139 2.67219 -0.00001 0.00002 ( 0.21284 4.00000)
|
|
0.00000 5.32870 10.10826 2.68536 0.00000 0.00001 ( 0.21277 4.00000)
|
|
0.00000 5.32870 5.05336 2.66959 0.00000 0.00001 ( 0.21277 4.00000)
|
|
0.00000 8.93442 2.52650 2.66755 0.00001 0.00001 ( 0.21284 4.00000)
|
|
0.00000 7.15153 7.58139 2.67220 -0.00000 0.00001 ( 0.21284 4.00000)
|
|
1.54402 8.00302 10.10826 2.68536 0.00001 0.00001 ( 0.21277 4.00000)
|
|
1.54402 8.00302 5.05336 2.66961 0.00000 -0.00000 ( 0.21277 4.00000)
|
|
4.63208 0.91144 2.52650 2.66755 0.00001 0.00001 ( 0.21284 4.00000)
|
|
4.63208 4.47721 7.58139 2.67219 -0.00000 0.00001 ( 0.21284 4.00000)
|
|
3.08805 10.67735 10.10826 2.68535 0.00001 0.00001 ( 0.21277 4.00000)
|
|
3.08805 10.67735 5.05336 2.66962 -0.00000 -0.00000 ( 0.21277 4.00000)
|
|
3.08805 3.58577 2.52650 2.66755 -0.00000 0.00001 ( 0.21284 4.00000)
|
|
3.08805 1.80288 7.58139 2.67220 0.00001 0.00001 ( 0.21284 4.00000)
|
|
4.63208 2.65437 10.10826 2.68536 -0.00000 0.00001 ( 0.21277 4.00000)
|
|
4.63208 2.65437 5.05336 2.66961 -0.00000 0.00001 ( 0.21277 4.00000)
|
|
4.63208 6.26009 2.52650 2.66755 0.00001 -0.00000 ( 0.21284 4.00000)
|
|
4.63208 9.82586 7.58139 2.67220 0.00001 0.00000 ( 0.21284 4.00000)
|
|
3.08805 5.32870 10.10826 2.68537 0.00000 -0.00001 ( 0.21277 4.00000)
|
|
3.08805 5.32870 5.05336 2.66960 0.00001 0.00001 ( 0.21277 4.00000)
|
|
3.08805 8.93442 2.52650 2.66755 0.00002 0.00001 ( 0.21284 4.00000)
|
|
3.08805 7.15153 7.58139 2.67219 -0.00001 0.00001 ( 0.21284 4.00000)
|
|
4.63208 8.00302 10.10826 2.68536 0.00000 0.00001 ( 0.21277 4.00000)
|
|
4.63208 8.00302 5.05336 2.66961 0.00001 -0.00000 ( 0.21277 4.00000)
|
|
7.72012 0.91144 2.52650 2.66754 -0.00000 0.00001 ( 0.21284 4.00000)
|
|
7.72012 4.47721 7.58139 2.67220 -0.00000 0.00001 ( 0.21284 4.00000)
|
|
6.17610 10.67735 10.10826 2.68536 -0.00000 -0.00001 ( 0.21277 4.00000)
|
|
6.17610 10.67735 5.05336 2.66959 -0.00000 0.00000 ( 0.21277 4.00000)
|
|
6.17610 3.58577 2.52650 2.66755 0.00000 0.00001 ( 0.21284 4.00000)
|
|
6.17610 1.80288 7.58139 2.67218 -0.00000 0.00000 ( 0.21284 4.00000)
|
|
7.72012 2.65437 10.10826 2.68536 0.00001 0.00001 ( 0.21277 4.00000)
|
|
7.72012 2.65437 5.05336 2.66960 0.00000 0.00001 ( 0.21277 4.00000)
|
|
7.72012 6.26009 2.52650 2.66755 0.00001 0.00002 ( 0.21284 4.00000)
|
|
7.72012 9.82586 7.58139 2.67218 -0.00000 -0.00000 ( 0.21284 4.00000)
|
|
6.17610 5.32870 10.10826 2.68536 0.00002 0.00000 ( 0.21277 4.00000)
|
|
6.17610 5.32870 5.05336 2.66960 -0.00000 -0.00001 ( 0.21277 4.00000)
|
|
6.17610 8.93442 2.52650 2.66755 0.00000 0.00001 ( 0.21284 4.00000)
|
|
6.17610 7.15153 7.58139 2.67219 0.00001 0.00000 ( 0.21284 4.00000)
|
|
7.72012 8.00302 10.10826 2.68536 -0.00001 -0.00001 ( 0.21277 4.00000)
|
|
7.72012 8.00302 5.05336 2.66960 0.00000 0.00001 ( 0.21277 4.00000)
|
|
10.80818 0.91144 2.52650 2.66754 0.00000 0.00001 ( 0.21284 4.00000)
|
|
10.80818 4.47721 7.58139 2.67220 0.00001 -0.00000 ( 0.21284 4.00000)
|
|
9.26415 10.67735 10.10826 2.68537 0.00001 0.00001 ( 0.21277 4.00000)
|
|
9.26415 10.67735 5.05336 2.66960 0.00000 0.00001 ( 0.21277 4.00000)
|
|
9.26415 3.58577 2.52650 2.66755 0.00000 0.00002 ( 0.21284 4.00000)
|
|
9.26415 1.80288 7.58139 2.67220 0.00000 0.00002 ( 0.21284 4.00000)
|
|
10.80818 2.65437 10.10826 2.68536 0.00000 0.00000 ( 0.21277 4.00000)
|
|
10.80818 2.65437 5.05336 2.66960 0.00001 0.00000 ( 0.21277 4.00000)
|
|
10.80818 6.26009 2.52650 2.66755 0.00001 0.00001 ( 0.21284 4.00000)
|
|
10.80818 9.82586 7.58139 2.67219 -0.00001 0.00001 ( 0.21284 4.00000)
|
|
9.26415 5.32870 10.10826 2.68536 -0.00000 -0.00000 ( 0.21277 4.00000)
|
|
9.26415 5.32870 5.05336 2.66960 0.00000 0.00001 ( 0.21277 4.00000)
|
|
9.26415 8.93442 2.52650 2.66755 0.00001 0.00000 ( 0.21284 4.00000)
|
|
9.26415 7.15153 7.58139 2.67219 0.00000 -0.00001 ( 0.21284 4.00000)
|
|
10.80818 8.00302 10.10826 2.68537 0.00001 0.00001 ( 0.21277 4.00000)
|
|
10.80818 8.00302 5.05336 2.66960 0.00001 0.00001 ( 0.21277 4.00000)
|
|
1.54402 0.87338 4.42751 -2.68943 0.00003 -0.00000 ( -0.08972 4.00000)
|
|
1.54402 4.43914 9.48239 -2.70006 0.00002 -0.00001 ( -0.08972 4.00000)
|
|
0.00000 0.01798 1.89353 -2.65082 -0.00000 0.00000 ( -0.08955 4.00000)
|
|
0.00000 0.01798 6.94843 -2.64898 0.00001 0.00001 ( -0.08955 4.00000)
|
|
0.00000 3.54770 4.42751 -2.68943 0.00002 0.00001 ( -0.08972 4.00000)
|
|
0.00000 1.76482 9.48239 -2.70007 0.00003 0.00002 ( -0.08972 4.00000)
|
|
1.54402 2.69231 1.89353 -2.65083 -0.00001 -0.00000 ( -0.08955 4.00000)
|
|
1.54402 2.69231 6.94843 -2.64897 0.00002 0.00001 ( -0.08955 4.00000)
|
|
1.54402 6.22203 4.42751 -2.68941 0.00002 0.00001 ( -0.08972 4.00000)
|
|
1.54402 9.78779 9.48239 -2.70005 -0.00000 0.00002 ( -0.08972 4.00000)
|
|
0.00000 5.36663 1.89353 -2.65083 0.00001 0.00001 ( -0.08955 4.00000)
|
|
0.00000 5.36663 6.94843 -2.64896 0.00001 0.00002 ( -0.08955 4.00000)
|
|
0.00000 8.89635 4.42751 -2.68942 0.00002 0.00001 ( -0.08972 4.00000)
|
|
0.00000 7.11347 9.48239 -2.70006 0.00002 0.00001 ( -0.08972 4.00000)
|
|
1.54402 8.04096 1.89353 -2.65083 0.00001 0.00002 ( -0.08955 4.00000)
|
|
1.54402 8.04096 6.94843 -2.64896 0.00002 0.00002 ( -0.08955 4.00000)
|
|
4.63208 0.87338 4.42751 -2.68942 0.00000 -0.00000 ( -0.08972 4.00000)
|
|
4.63208 4.43914 9.48239 -2.70005 0.00003 0.00001 ( -0.08972 4.00000)
|
|
3.08805 0.01798 1.89353 -2.65083 0.00002 -0.00002 ( -0.08955 4.00000)
|
|
3.08805 0.01798 6.94843 -2.64896 0.00003 0.00002 ( -0.08955 4.00000)
|
|
3.08805 3.54770 4.42751 -2.68943 0.00001 -0.00000 ( -0.08972 4.00000)
|
|
3.08805 1.76482 9.48239 -2.70005 0.00001 0.00000 ( -0.08972 4.00000)
|
|
4.63208 2.69231 1.89353 -2.65081 -0.00001 0.00004 ( -0.08955 4.00000)
|
|
4.63208 2.69231 6.94843 -2.64896 -0.00001 0.00002 ( -0.08955 4.00000)
|
|
4.63208 6.22203 4.42751 -2.68942 0.00002 -0.00001 ( -0.08972 4.00000)
|
|
4.63208 9.78779 9.48239 -2.70005 0.00000 -0.00001 ( -0.08972 4.00000)
|
|
3.08805 5.36663 1.89353 -2.65082 -0.00000 0.00001 ( -0.08955 4.00000)
|
|
3.08805 5.36663 6.94843 -2.64897 0.00001 -0.00001 ( -0.08955 4.00000)
|
|
3.08805 8.89635 4.42751 -2.68942 0.00003 -0.00001 ( -0.08972 4.00000)
|
|
3.08805 7.11347 9.48239 -2.70006 -0.00001 -0.00002 ( -0.08972 4.00000)
|
|
4.63208 8.04096 1.89353 -2.65084 -0.00001 -0.00003 ( -0.08955 4.00000)
|
|
4.63208 8.04096 6.94843 -2.64898 0.00002 -0.00002 ( -0.08955 4.00000)
|
|
7.72012 0.87338 4.42751 -2.68944 -0.00001 0.00000 ( -0.08972 4.00000)
|
|
7.72012 4.43914 9.48239 -2.70005 -0.00001 0.00002 ( -0.08972 4.00000)
|
|
6.17610 0.01798 1.89353 -2.65083 -0.00002 0.00002 ( -0.08955 4.00000)
|
|
6.17610 0.01798 6.94843 -2.64897 -0.00001 -0.00002 ( -0.08955 4.00000)
|
|
6.17610 3.54770 4.42751 -2.68942 0.00003 0.00002 ( -0.08972 4.00000)
|
|
6.17610 1.76482 9.48239 -2.70005 -0.00000 0.00000 ( -0.08972 4.00000)
|
|
7.72012 2.69231 1.89353 -2.65083 -0.00000 0.00002 ( -0.08955 4.00000)
|
|
7.72012 2.69231 6.94843 -2.64897 0.00003 0.00002 ( -0.08955 4.00000)
|
|
7.72012 6.22203 4.42751 -2.68944 0.00004 0.00001 ( -0.08972 4.00000)
|
|
7.72012 9.78779 9.48239 -2.70008 0.00001 -0.00001 ( -0.08972 4.00000)
|
|
6.17610 5.36663 1.89353 -2.65081 0.00001 0.00000 ( -0.08955 4.00000)
|
|
6.17610 5.36663 6.94843 -2.64895 0.00002 -0.00000 ( -0.08955 4.00000)
|
|
6.17610 8.89635 4.42751 -2.68942 -0.00001 -0.00001 ( -0.08972 4.00000)
|
|
6.17610 7.11347 9.48239 -2.70005 0.00001 0.00000 ( -0.08972 4.00000)
|
|
7.72012 8.04096 1.89353 -2.65082 0.00001 -0.00000 ( -0.08955 4.00000)
|
|
7.72012 8.04096 6.94843 -2.64895 0.00002 -0.00000 ( -0.08955 4.00000)
|
|
10.80818 0.87338 4.42751 -2.68942 0.00004 -0.00000 ( -0.08972 4.00000)
|
|
10.80818 4.43914 9.48239 -2.70005 -0.00001 0.00002 ( -0.08972 4.00000)
|
|
9.26415 0.01798 1.89353 -2.65081 -0.00002 0.00001 ( -0.08955 4.00000)
|
|
9.26415 0.01798 6.94843 -2.64895 0.00003 0.00002 ( -0.08955 4.00000)
|
|
9.26415 3.54770 4.42751 -2.68942 0.00002 0.00000 ( -0.08972 4.00000)
|
|
9.26415 1.76482 9.48239 -2.70006 -0.00001 0.00001 ( -0.08972 4.00000)
|
|
10.80818 2.69231 1.89353 -2.65084 0.00000 0.00001 ( -0.08955 4.00000)
|
|
10.80818 2.69231 6.94843 -2.64898 0.00003 -0.00000 ( -0.08955 4.00000)
|
|
10.80818 6.22203 4.42751 -2.68942 -0.00001 0.00003 ( -0.08972 4.00000)
|
|
10.80818 9.78779 9.48239 -2.70006 0.00002 0.00001 ( -0.08972 4.00000)
|
|
9.26415 5.36663 1.89353 -2.65083 0.00002 0.00001 ( -0.08955 4.00000)
|
|
9.26415 5.36663 6.94843 -2.64897 0.00002 0.00002 ( -0.08955 4.00000)
|
|
9.26415 8.89635 4.42751 -2.68941 -0.00001 0.00002 ( -0.08972 4.00000)
|
|
9.26415 7.11347 9.48239 -2.70006 0.00000 -0.00002 ( -0.08972 4.00000)
|
|
10.80818 8.04096 1.89353 -2.65082 0.00000 0.00002 ( -0.08955 4.00000)
|
|
10.80818 8.04096 6.94843 -2.64897 0.00002 0.00004 ( -0.08955 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.08693 0.00087 0.00075
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1775: real time 0.1783
|
|
HAMIL1: cpu time 20.2959: real time 20.4553
|
|
LRDIAG: cpu time 1.2872: real time 1.2909
|
|
LRDIIS: cpu time 72.0916: real time 72.4295
|
|
LRDIAG: cpu time 1.3516: real time 1.3552
|
|
--------------------------------------------
|
|
LOOP: cpu time 95.2041: real time 95.7095
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.48620635
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.48620635 eV
|
|
|
|
energy without entropy = -22.48620635
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1678: real time 0.1685
|
|
HAMIL1: cpu time 20.5104: real time 20.5819
|
|
LRDIAG: cpu time 1.2920: real time 1.2990
|
|
LRDIIS: cpu time 58.7637: real time 59.0985
|
|
LRDIAG: cpu time 1.3031: real time 1.3102
|
|
MIXING: cpu time 0.0027: real time 0.0027
|
|
--------------------------------------------
|
|
LOOP: cpu time 84.3268: real time 84.7545
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.69622E+00 rms(broyden)= 0.69592E+00
|
|
rms(prec ) = 0.82053E+00
|
|
weight for this iteration 100.00
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.07252396
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07252396 eV
|
|
|
|
energy without entropy = -23.07252396
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1640: real time 0.1647
|
|
HAMIL1: cpu time 20.4574: real time 20.5551
|
|
LRDIAG: cpu time 1.3280: real time 1.3320
|
|
LRDIIS: cpu time 58.4210: real time 58.7177
|
|
LRDIAG: cpu time 1.2839: real time 1.2876
|
|
MIXING: cpu time 0.0029: real time 0.0029
|
|
--------------------------------------------
|
|
LOOP: cpu time 83.9377: real time 84.3472
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41100E+00 rms(broyden)= 0.41099E+00
|
|
rms(prec ) = 0.47817E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3571
|
|
2.3571
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43876640
|
|
-V(xc)+E(xc) XCENC = 0.25283199
|
|
PAW double counting = 1.95461079 -1.95244910
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.23662354
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.42039625 eV
|
|
|
|
energy without entropy = -22.42039625
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1650: real time 0.1658
|
|
HAMIL1: cpu time 20.4550: real time 20.5440
|
|
LRDIAG: cpu time 1.3437: real time 1.3852
|
|
LRDIIS: cpu time 58.9582: real time 59.2734
|
|
LRDIAG: cpu time 1.3164: real time 1.3350
|
|
MIXING: cpu time 0.0027: real time 0.0027
|
|
--------------------------------------------
|
|
LOOP: cpu time 84.5194: real time 84.9967
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.64217E-01 rms(broyden)= 0.64211E-01
|
|
rms(prec ) = 0.72937E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.2056
|
|
2.0273 2.3838
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.32724567
|
|
-V(xc)+E(xc) XCENC = 1.41586064
|
|
PAW double counting = 10.47037624 -10.45702896
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.43140271
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.32944047 eV
|
|
|
|
energy without entropy = -22.32944047
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1653: real time 0.1662
|
|
HAMIL1: cpu time 20.4564: real time 20.5659
|
|
LRDIAG: cpu time 1.3322: real time 1.3387
|
|
LRDIIS: cpu time 59.2573: real time 59.6451
|
|
LRDIAG: cpu time 1.3260: real time 1.3322
|
|
MIXING: cpu time 0.0031: real time 0.0031
|
|
--------------------------------------------
|
|
LOOP: cpu time 84.8191: real time 85.3419
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.82041E-02 rms(broyden)= 0.82024E-02
|
|
rms(prec ) = 0.89631E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0172
|
|
1.4939 2.4568 2.1008
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.40693036
|
|
-V(xc)+E(xc) XCENC = 1.54817964
|
|
PAW double counting = 10.41362552 -10.39810926
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52138778
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36462224 eV
|
|
|
|
energy without entropy = -22.36462224
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1647: real time 0.1659
|
|
HAMIL1: cpu time 20.3987: real time 20.5401
|
|
LRDIAG: cpu time 1.2948: real time 1.3011
|
|
LRDIIS: cpu time 60.7707: real time 61.2710
|
|
LRDIAG: cpu time 1.3100: real time 1.3165
|
|
MIXING: cpu time 0.0029: real time 0.0029
|
|
--------------------------------------------
|
|
LOOP: cpu time 86.2186: real time 86.8867
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37264E-02 rms(broyden)= 0.37258E-02
|
|
rms(prec ) = 0.40094E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0461
|
|
1.0478 1.8302 2.7620 2.5446
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41878055
|
|
-V(xc)+E(xc) XCENC = 1.56202398
|
|
PAW double counting = 10.19086010 -10.17540255
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52857897
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36987799 eV
|
|
|
|
energy without entropy = -22.36987799
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1635: real time 0.1646
|
|
HAMIL1: cpu time 20.3704: real time 20.5107
|
|
LRDIAG: cpu time 1.2936: real time 1.2997
|
|
LRDIIS: cpu time 60.3225: real time 60.7540
|
|
LRDIAG: cpu time 1.3041: real time 1.3192
|
|
MIXING: cpu time 0.0032: real time 0.0033
|
|
--------------------------------------------
|
|
LOOP: cpu time 85.7342: real time 86.3441
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.65693E-03 rms(broyden)= 0.65664E-03
|
|
rms(prec ) = 0.81585E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8859
|
|
2.7851 2.4082 1.9873 0.9685 1.2806
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42239366
|
|
-V(xc)+E(xc) XCENC = 1.56797895
|
|
PAW double counting = 10.00901473 -9.99365727
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53390989
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37296713 eV
|
|
|
|
energy without entropy = -22.37296713
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1647: real time 0.1658
|
|
HAMIL1: cpu time 20.3743: real time 20.5251
|
|
LRDIAG: cpu time 1.2958: real time 1.3035
|
|
LRDIIS: cpu time 61.4504: real time 61.8893
|
|
LRDIAG: cpu time 1.3002: real time 1.3175
|
|
MIXING: cpu time 0.0032: real time 0.0032
|
|
--------------------------------------------
|
|
LOOP: cpu time 86.8667: real time 87.4960
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.23257E-03 rms(broyden)= 0.23245E-03
|
|
rms(prec ) = 0.27387E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7649
|
|
2.8751 2.4513 1.9291 1.4253 0.9544 0.9544
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42559106
|
|
-V(xc)+E(xc) XCENC = 1.56954423
|
|
PAW double counting = 10.01399173 -9.99863295
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53251354
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37320158 eV
|
|
|
|
energy without entropy = -22.37320158
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1632: real time 0.1643
|
|
HAMIL1: cpu time 20.4230: real time 20.5470
|
|
LRDIAG: cpu time 1.3244: real time 1.3347
|
|
LRDIIS: cpu time 63.2508: real time 63.6945
|
|
LRDIAG: cpu time 1.2767: real time 1.2851
|
|
MIXING: cpu time 0.0031: real time 0.0031
|
|
--------------------------------------------
|
|
LOOP: cpu time 88.7130: real time 89.3221
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.88765E-04 rms(broyden)= 0.88745E-04
|
|
rms(prec ) = 0.96020E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8073
|
|
2.8515 2.4426 2.1793 1.8196 1.3607 0.9384 1.0587
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42504897
|
|
-V(xc)+E(xc) XCENC = 1.56947136
|
|
PAW double counting = 10.00915243 -9.99379156
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53306820
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37328493 eV
|
|
|
|
energy without entropy = -22.37328493
|
|
|
|
|
|
----------------------------------------- Iteration 2( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1632: real time 0.1643
|
|
HAMIL1: cpu time 20.3476: real time 20.4910
|
|
LRDIAG: cpu time 1.2965: real time 1.3028
|
|
LRDIIS: cpu time 67.7842: real time 68.3625
|
|
LRDIAG: cpu time 1.3179: real time 1.3243
|
|
MIXING: cpu time 0.0031: real time 0.0031
|
|
--------------------------------------------
|
|
LOOP: cpu time 93.1896: real time 93.9403
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.27755E-04 rms(broyden)= 0.27751E-04
|
|
rms(prec ) = 0.33256E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7568
|
|
2.9142 2.4840 2.3468 1.9682 1.1846 1.1846 0.9862 0.9862
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42506884
|
|
-V(xc)+E(xc) XCENC = 1.56947668
|
|
PAW double counting = 10.01216156 -9.99679657
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53306539
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37329255 eV
|
|
|
|
energy without entropy = -22.37329255
|
|
|
|
|
|
----------------------------------------- Iteration 2( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1632: real time 0.1642
|
|
HAMIL1: cpu time 20.3155: real time 20.4753
|
|
LRDIAG: cpu time 1.2911: real time 1.2974
|
|
LRDIIS: cpu time 71.9386: real time 72.4096
|
|
LRDIAG: cpu time 1.2777: real time 1.2840
|
|
MIXING: cpu time 0.0031: real time 0.0031
|
|
--------------------------------------------
|
|
LOOP: cpu time 97.2715: real time 97.9281
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.13063E-04 rms(broyden)= 0.13059E-04
|
|
rms(prec ) = 0.15689E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7238
|
|
2.8956 2.5854 2.4430 1.9289 1.5914 1.1097 1.1097 0.9452 0.9050
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42502156
|
|
-V(xc)+E(xc) XCENC = 1.56948012
|
|
PAW double counting = 10.01244973 -9.99708363
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53312574
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37330108 eV
|
|
|
|
energy without entropy = -22.37330108
|
|
|
|
|
|
----------------------------------------- Iteration 2( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1828: real time 0.2357
|
|
HAMIL1: cpu time 20.3665: real time 20.5076
|
|
LRDIAG: cpu time 1.3310: real time 1.3373
|
|
LRDIIS: cpu time 75.7680: real time 76.2863
|
|
LRDIAG: cpu time 1.3136: real time 1.3228
|
|
MIXING: cpu time 0.0031: real time 0.0031
|
|
--------------------------------------------
|
|
LOOP: cpu time 101.2414: real time 101.9850
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.33698E-05 rms(broyden)= 0.33684E-05
|
|
rms(prec ) = 0.37805E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7025
|
|
2.9226 2.6292 2.4409 2.0687 1.7993 1.3260 0.9958 1.0593 0.8913 0.8913
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42503304
|
|
-V(xc)+E(xc) XCENC = 1.56947978
|
|
PAW double counting = 10.01269863 -9.99733258
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53311347
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37330068 eV
|
|
|
|
energy without entropy = -22.37330068
|
|
|
|
|
|
----------------------------------------- Iteration 2( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1651: real time 0.1664
|
|
HAMIL1: cpu time 20.2443: real time 20.5214
|
|
LRDIAG: cpu time 1.2991: real time 1.3061
|
|
LRDIIS: cpu time 77.8336: real time 78.3307
|
|
LRDIAG: cpu time 1.2858: real time 1.2910
|
|
MIXING: cpu time 0.0039: real time 0.0040
|
|
--------------------------------------------
|
|
LOOP: cpu time 103.1124: real time 103.9098
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.23153E-05 rms(broyden)= 0.23150E-05
|
|
rms(prec ) = 0.28599E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6767
|
|
2.9344 2.6927 2.4243 2.2031 1.8883 1.2865 1.2865 1.0027 1.0027 0.9539
|
|
0.7689
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42503332
|
|
-V(xc)+E(xc) XCENC = 1.56948070
|
|
PAW double counting = 10.01279477 -9.99742871
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53311445
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37330100 eV
|
|
|
|
energy without entropy = -22.37330100
|
|
|
|
|
|
----------------------------------------- Iteration 2( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1659: real time 0.1667
|
|
HAMIL1: cpu time 20.3694: real time 20.5689
|
|
LRDIAG: cpu time 1.3276: real time 1.3320
|
|
LRDIIS: cpu time 80.2005: real time 80.5985
|
|
LRDIAG: cpu time 1.3195: real time 1.3231
|
|
MIXING: cpu time 0.0038: real time 0.0039
|
|
--------------------------------------------
|
|
LOOP: cpu time 105.6668: real time 106.2830
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.47592E-06 rms(broyden)= 0.47529E-06
|
|
rms(prec ) = 0.54377E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6308
|
|
2.9336 2.7075 2.4173 2.2357 1.8813 1.5016 1.1519 1.0871 1.0871 0.9531
|
|
0.8191 0.7937
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42503586
|
|
-V(xc)+E(xc) XCENC = 1.56948097
|
|
PAW double counting = 10.01280526 -9.99743926
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53311206
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37330095 eV
|
|
|
|
energy without entropy = -22.37330095
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 2 : -0.000 44.349 -0.057
|
|
dielectric tensor component 2 : -0.000 7.007 -0.008
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0618: real time 0.0619
|
|
FORNL : cpu time 23.6246: real time 23.7259
|
|
STRESS: cpu time 81.4885: real time 81.7938
|
|
FORCOR: cpu time 0.1234: real time 0.1240
|
|
OFIELD: cpu time 0.0007: real time 0.0007
|
|
FORLOC: cpu time 0.0617: real time 0.0618
|
|
FORNL : cpu time 23.5683: real time 23.6712
|
|
STRESS: cpu time 81.3812: real time 81.8472
|
|
FORCOR: cpu time 0.1236: real time 0.1240
|
|
OFIELD: cpu time 0.0007: real time 0.0007
|
|
FORNLD: cpu time 73.2931: real time 73.6288
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
0.06463 0.00013 0.00004 ( -0.00400 0.00000 -0.00000)
|
|
0.00012 0.17356 48.48352 ( 0.00000 -0.00455 1.91137)
|
|
0.00004 48.48340 -0.12074 ( -0.00000 1.91137 -0.00063)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
0.00078 0.00000 0.00000
|
|
0.00000 0.00208 0.58149
|
|
0.00000 0.58149 -0.00145
|
|
|
|
|
|
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.54402 0.91144 2.52650 0.00000 2.67261 -0.00956 ( 0.21284 4.00000)
|
|
1.54402 4.47721 7.58139 -0.00002 2.66800 -0.00950 ( 0.21284 4.00000)
|
|
0.00000 10.67735 10.10826 0.00000 2.67012 0.00815 ( 0.21277 4.00000)
|
|
0.00000 10.67735 5.05336 -0.00001 2.68589 0.00764 ( 0.21277 4.00000)
|
|
0.00000 3.58577 2.52650 -0.00000 2.67260 -0.00954 ( 0.21284 4.00000)
|
|
0.00000 1.80288 7.58139 0.00000 2.66799 -0.00950 ( 0.21284 4.00000)
|
|
1.54402 2.65437 10.10826 -0.00001 2.67012 0.00815 ( 0.21277 4.00000)
|
|
1.54402 2.65437 5.05336 -0.00000 2.68592 0.00765 ( 0.21277 4.00000)
|
|
1.54402 6.26009 2.52650 -0.00000 2.67260 -0.00956 ( 0.21284 4.00000)
|
|
1.54402 9.82586 7.58139 0.00000 2.66799 -0.00950 ( 0.21284 4.00000)
|
|
0.00000 5.32870 10.10826 0.00001 2.67012 0.00815 ( 0.21277 4.00000)
|
|
0.00000 5.32870 5.05336 0.00001 2.68591 0.00764 ( 0.21277 4.00000)
|
|
0.00000 8.93442 2.52650 -0.00001 2.67260 -0.00956 ( 0.21284 4.00000)
|
|
0.00000 7.15153 7.58139 -0.00001 2.66799 -0.00950 ( 0.21284 4.00000)
|
|
1.54402 8.00302 10.10826 0.00000 2.67013 0.00816 ( 0.21277 4.00000)
|
|
1.54402 8.00302 5.05336 -0.00000 2.68589 0.00763 ( 0.21277 4.00000)
|
|
4.63208 0.91144 2.52650 0.00000 2.67261 -0.00955 ( 0.21284 4.00000)
|
|
4.63208 4.47721 7.58139 -0.00000 2.66800 -0.00952 ( 0.21284 4.00000)
|
|
3.08805 10.67735 10.10826 -0.00001 2.67011 0.00815 ( 0.21277 4.00000)
|
|
3.08805 10.67735 5.05336 0.00000 2.68589 0.00764 ( 0.21277 4.00000)
|
|
3.08805 3.58577 2.52650 0.00001 2.67262 -0.00957 ( 0.21284 4.00000)
|
|
3.08805 1.80288 7.58139 -0.00001 2.66800 -0.00949 ( 0.21284 4.00000)
|
|
4.63208 2.65437 10.10826 0.00000 2.67011 0.00817 ( 0.21277 4.00000)
|
|
4.63208 2.65437 5.05336 0.00001 2.68589 0.00762 ( 0.21277 4.00000)
|
|
4.63208 6.26009 2.52650 -0.00000 2.67262 -0.00956 ( 0.21284 4.00000)
|
|
4.63208 9.82586 7.58139 0.00000 2.66798 -0.00950 ( 0.21284 4.00000)
|
|
3.08805 5.32870 10.10826 -0.00001 2.67013 0.00816 ( 0.21277 4.00000)
|
|
3.08805 5.32870 5.05336 -0.00001 2.68590 0.00764 ( 0.21277 4.00000)
|
|
3.08805 8.93442 2.52650 0.00001 2.67260 -0.00954 ( 0.21284 4.00000)
|
|
3.08805 7.15153 7.58139 0.00001 2.66799 -0.00951 ( 0.21284 4.00000)
|
|
4.63208 8.00302 10.10826 0.00001 2.67012 0.00816 ( 0.21277 4.00000)
|
|
4.63208 8.00302 5.05336 0.00001 2.68591 0.00763 ( 0.21277 4.00000)
|
|
7.72012 0.91144 2.52650 0.00001 2.67260 -0.00955 ( 0.21284 4.00000)
|
|
7.72012 4.47721 7.58139 0.00000 2.66798 -0.00949 ( 0.21284 4.00000)
|
|
6.17610 10.67735 10.10826 0.00002 2.67012 0.00816 ( 0.21277 4.00000)
|
|
6.17610 10.67735 5.05336 -0.00001 2.68588 0.00764 ( 0.21277 4.00000)
|
|
6.17610 3.58577 2.52650 -0.00000 2.67260 -0.00955 ( 0.21284 4.00000)
|
|
6.17610 1.80288 7.58139 -0.00000 2.66799 -0.00951 ( 0.21284 4.00000)
|
|
7.72012 2.65437 10.10826 -0.00000 2.67011 0.00817 ( 0.21277 4.00000)
|
|
7.72012 2.65437 5.05336 0.00000 2.68589 0.00763 ( 0.21277 4.00000)
|
|
7.72012 6.26009 2.52650 0.00001 2.67261 -0.00955 ( 0.21284 4.00000)
|
|
7.72012 9.82586 7.58139 0.00001 2.66800 -0.00951 ( 0.21284 4.00000)
|
|
6.17610 5.32870 10.10826 0.00000 2.67012 0.00816 ( 0.21277 4.00000)
|
|
6.17610 5.32870 5.05336 0.00001 2.68589 0.00763 ( 0.21277 4.00000)
|
|
6.17610 8.93442 2.52650 0.00001 2.67261 -0.00955 ( 0.21284 4.00000)
|
|
6.17610 7.15153 7.58139 0.00000 2.66799 -0.00949 ( 0.21284 4.00000)
|
|
7.72012 8.00302 10.10826 0.00001 2.67013 0.00816 ( 0.21277 4.00000)
|
|
7.72012 8.00302 5.05336 -0.00001 2.68592 0.00764 ( 0.21277 4.00000)
|
|
10.80818 0.91144 2.52650 -0.00001 2.67262 -0.00956 ( 0.21284 4.00000)
|
|
10.80818 4.47721 7.58139 0.00001 2.66799 -0.00952 ( 0.21284 4.00000)
|
|
9.26415 10.67735 10.10826 -0.00001 2.67011 0.00816 ( 0.21277 4.00000)
|
|
9.26415 10.67735 5.05336 -0.00001 2.68589 0.00764 ( 0.21277 4.00000)
|
|
9.26415 3.58577 2.52650 -0.00000 2.67260 -0.00954 ( 0.21284 4.00000)
|
|
9.26415 1.80288 7.58139 0.00001 2.66798 -0.00950 ( 0.21284 4.00000)
|
|
10.80818 2.65437 10.10826 0.00000 2.67011 0.00815 ( 0.21277 4.00000)
|
|
10.80818 2.65437 5.05336 -0.00001 2.68590 0.00763 ( 0.21277 4.00000)
|
|
10.80818 6.26009 2.52650 0.00000 2.67261 -0.00955 ( 0.21284 4.00000)
|
|
10.80818 9.82586 7.58139 -0.00001 2.66799 -0.00949 ( 0.21284 4.00000)
|
|
9.26415 5.32870 10.10826 -0.00001 2.67012 0.00816 ( 0.21277 4.00000)
|
|
9.26415 5.32870 5.05336 -0.00001 2.68588 0.00764 ( 0.21277 4.00000)
|
|
9.26415 8.93442 2.52650 0.00000 2.67261 -0.00954 ( 0.21284 4.00000)
|
|
9.26415 7.15153 7.58139 0.00001 2.66800 -0.00952 ( 0.21284 4.00000)
|
|
10.80818 8.00302 10.10826 0.00000 2.67012 0.00817 ( 0.21277 4.00000)
|
|
10.80818 8.00302 5.05336 0.00000 2.68591 0.00765 ( 0.21277 4.00000)
|
|
1.54402 0.87338 4.42751 0.00002 -2.69986 -0.00400 ( -0.08972 4.00000)
|
|
1.54402 4.43914 9.48239 -0.00001 -2.68926 -0.00397 ( -0.08972 4.00000)
|
|
0.00000 0.01798 1.89353 -0.00000 -2.64868 0.00535 ( -0.08955 4.00000)
|
|
0.00000 0.01798 6.94843 0.00002 -2.65058 0.00589 ( -0.08955 4.00000)
|
|
0.00000 3.54770 4.42751 0.00001 -2.69985 -0.00400 ( -0.08972 4.00000)
|
|
0.00000 1.76482 9.48239 0.00000 -2.68925 -0.00395 ( -0.08972 4.00000)
|
|
1.54402 2.69231 1.89353 -0.00000 -2.64870 0.00531 ( -0.08955 4.00000)
|
|
1.54402 2.69231 6.94843 0.00001 -2.65059 0.00588 ( -0.08955 4.00000)
|
|
1.54402 6.22203 4.42751 0.00001 -2.69986 -0.00400 ( -0.08972 4.00000)
|
|
1.54402 9.78779 9.48239 0.00002 -2.68926 -0.00395 ( -0.08972 4.00000)
|
|
0.00000 5.36663 1.89353 -0.00001 -2.64869 0.00533 ( -0.08955 4.00000)
|
|
0.00000 5.36663 6.94843 -0.00001 -2.65058 0.00589 ( -0.08955 4.00000)
|
|
0.00000 8.89635 4.42751 -0.00000 -2.69985 -0.00398 ( -0.08972 4.00000)
|
|
0.00000 7.11347 9.48239 0.00002 -2.68928 -0.00396 ( -0.08972 4.00000)
|
|
1.54402 8.04096 1.89353 -0.00001 -2.64869 0.00532 ( -0.08955 4.00000)
|
|
1.54402 8.04096 6.94843 0.00000 -2.65060 0.00586 ( -0.08955 4.00000)
|
|
4.63208 0.87338 4.42751 0.00001 -2.69987 -0.00398 ( -0.08972 4.00000)
|
|
4.63208 4.43914 9.48239 0.00003 -2.68930 -0.00394 ( -0.08972 4.00000)
|
|
3.08805 0.01798 1.89353 -0.00000 -2.64870 0.00533 ( -0.08955 4.00000)
|
|
3.08805 0.01798 6.94843 0.00001 -2.65061 0.00588 ( -0.08955 4.00000)
|
|
3.08805 3.54770 4.42751 0.00001 -2.69984 -0.00399 ( -0.08972 4.00000)
|
|
3.08805 1.76482 9.48239 0.00000 -2.68927 -0.00400 ( -0.08972 4.00000)
|
|
4.63208 2.69231 1.89353 0.00001 -2.64873 0.00535 ( -0.08955 4.00000)
|
|
4.63208 2.69231 6.94843 0.00001 -2.65058 0.00589 ( -0.08955 4.00000)
|
|
4.63208 6.22203 4.42751 0.00004 -2.69985 -0.00401 ( -0.08972 4.00000)
|
|
4.63208 9.78779 9.48239 0.00000 -2.68926 -0.00398 ( -0.08972 4.00000)
|
|
3.08805 5.36663 1.89353 0.00001 -2.64871 0.00533 ( -0.08955 4.00000)
|
|
3.08805 5.36663 6.94843 0.00003 -2.65059 0.00588 ( -0.08955 4.00000)
|
|
3.08805 8.89635 4.42751 0.00001 -2.69987 -0.00400 ( -0.08972 4.00000)
|
|
3.08805 7.11347 9.48239 -0.00001 -2.68926 -0.00396 ( -0.08972 4.00000)
|
|
4.63208 8.04096 1.89353 -0.00001 -2.64870 0.00533 ( -0.08955 4.00000)
|
|
4.63208 8.04096 6.94843 0.00001 -2.65061 0.00589 ( -0.08955 4.00000)
|
|
7.72012 0.87338 4.42751 -0.00002 -2.69986 -0.00400 ( -0.08972 4.00000)
|
|
7.72012 4.43914 9.48239 0.00002 -2.68927 -0.00395 ( -0.08972 4.00000)
|
|
6.17610 0.01798 1.89353 0.00001 -2.64871 0.00531 ( -0.08955 4.00000)
|
|
6.17610 0.01798 6.94843 0.00001 -2.65059 0.00586 ( -0.08955 4.00000)
|
|
6.17610 3.54770 4.42751 -0.00000 -2.69985 -0.00399 ( -0.08972 4.00000)
|
|
6.17610 1.76482 9.48239 0.00002 -2.68928 -0.00393 ( -0.08972 4.00000)
|
|
7.72012 2.69231 1.89353 0.00001 -2.64869 0.00535 ( -0.08955 4.00000)
|
|
7.72012 2.69231 6.94843 0.00001 -2.65059 0.00587 ( -0.08955 4.00000)
|
|
7.72012 6.22203 4.42751 0.00001 -2.69989 -0.00398 ( -0.08972 4.00000)
|
|
7.72012 9.78779 9.48239 -0.00000 -2.68927 -0.00395 ( -0.08972 4.00000)
|
|
6.17610 5.36663 1.89353 -0.00001 -2.64869 0.00536 ( -0.08955 4.00000)
|
|
6.17610 5.36663 6.94843 0.00001 -2.65058 0.00590 ( -0.08955 4.00000)
|
|
6.17610 8.89635 4.42751 0.00001 -2.69985 -0.00398 ( -0.08972 4.00000)
|
|
6.17610 7.11347 9.48239 -0.00000 -2.68926 -0.00396 ( -0.08972 4.00000)
|
|
7.72012 8.04096 1.89353 0.00001 -2.64869 0.00533 ( -0.08955 4.00000)
|
|
7.72012 8.04096 6.94843 -0.00001 -2.65057 0.00588 ( -0.08955 4.00000)
|
|
10.80818 0.87338 4.42751 0.00001 -2.69985 -0.00401 ( -0.08972 4.00000)
|
|
10.80818 4.43914 9.48239 -0.00001 -2.68926 -0.00395 ( -0.08972 4.00000)
|
|
9.26415 0.01798 1.89353 -0.00002 -2.64867 0.00534 ( -0.08955 4.00000)
|
|
9.26415 0.01798 6.94843 0.00001 -2.65059 0.00589 ( -0.08955 4.00000)
|
|
9.26415 3.54770 4.42751 0.00002 -2.69987 -0.00397 ( -0.08972 4.00000)
|
|
9.26415 1.76482 9.48239 0.00001 -2.68928 -0.00396 ( -0.08972 4.00000)
|
|
10.80818 2.69231 1.89353 -0.00001 -2.64870 0.00536 ( -0.08955 4.00000)
|
|
10.80818 2.69231 6.94843 0.00001 -2.65060 0.00588 ( -0.08955 4.00000)
|
|
10.80818 6.22203 4.42751 0.00000 -2.69986 -0.00403 ( -0.08972 4.00000)
|
|
10.80818 9.78779 9.48239 0.00002 -2.68928 -0.00397 ( -0.08972 4.00000)
|
|
9.26415 5.36663 1.89353 -0.00000 -2.64870 0.00536 ( -0.08955 4.00000)
|
|
9.26415 5.36663 6.94843 0.00003 -2.65060 0.00589 ( -0.08955 4.00000)
|
|
9.26415 8.89635 4.42751 -0.00001 -2.69986 -0.00400 ( -0.08972 4.00000)
|
|
9.26415 7.11347 9.48239 -0.00000 -2.68926 -0.00394 ( -0.08972 4.00000)
|
|
10.80818 8.04096 1.89353 0.00001 -2.64868 0.00532 ( -0.08955 4.00000)
|
|
10.80818 8.04096 6.94843 -0.00000 -2.65057 0.00589 ( -0.08955 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.00038 0.13128 0.00013
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1777: real time 0.1783
|
|
HAMIL1: cpu time 20.2235: real time 20.4016
|
|
LRDIAG: cpu time 1.2906: real time 1.2941
|
|
LRDIIS: cpu time 72.0786: real time 72.3870
|
|
LRDIAG: cpu time 1.3173: real time 1.3218
|
|
--------------------------------------------
|
|
LOOP: cpu time 95.0880: real time 95.5834
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.43540458
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.43540458 eV
|
|
|
|
energy without entropy = -23.43540458
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1680: real time 0.1687
|
|
HAMIL1: cpu time 20.4107: real time 20.4771
|
|
LRDIAG: cpu time 1.3335: real time 1.3372
|
|
LRDIIS: cpu time 58.0980: real time 58.3567
|
|
LRDIAG: cpu time 1.3076: real time 1.3112
|
|
MIXING: cpu time 0.0030: real time 0.0030
|
|
--------------------------------------------
|
|
LOOP: cpu time 83.6054: real time 83.9451
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.70101E+00 rms(broyden)= 0.70061E+00
|
|
rms(prec ) = 0.82287E+00
|
|
weight for this iteration 100.00
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -24.15700028
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15700028 eV
|
|
|
|
energy without entropy = -24.15700028
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1637: real time 0.1645
|
|
HAMIL1: cpu time 20.4311: real time 20.5240
|
|
LRDIAG: cpu time 1.2992: real time 1.3036
|
|
LRDIIS: cpu time 58.3569: real time 58.6063
|
|
LRDIAG: cpu time 1.2720: real time 1.2763
|
|
MIXING: cpu time 0.0025: real time 0.0025
|
|
--------------------------------------------
|
|
LOOP: cpu time 83.7986: real time 84.1605
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41507E+00 rms(broyden)= 0.41505E+00
|
|
rms(prec ) = 0.48129E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3723
|
|
2.3723
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43541226
|
|
-V(xc)+E(xc) XCENC = 0.25532318
|
|
PAW double counting = 1.95128469 -1.94890524
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.35541607
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.53312569 eV
|
|
|
|
energy without entropy = -23.53312569
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1637: real time 0.1645
|
|
HAMIL1: cpu time 20.4459: real time 20.5168
|
|
LRDIAG: cpu time 1.3302: real time 1.3339
|
|
LRDIIS: cpu time 59.7342: real time 59.9883
|
|
LRDIAG: cpu time 1.3101: real time 1.3138
|
|
MIXING: cpu time 0.0027: real time 0.0028
|
|
--------------------------------------------
|
|
LOOP: cpu time 85.2641: real time 85.6043
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.62704E-01 rms(broyden)= 0.62699E-01
|
|
rms(prec ) = 0.71340E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1883
|
|
1.9817 2.3949
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.33704197
|
|
-V(xc)+E(xc) XCENC = 1.44265636
|
|
PAW double counting = 10.67985060 -10.66518384
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.57119030
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.45090915 eV
|
|
|
|
energy without entropy = -23.45090915
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1638: real time 0.1645
|
|
HAMIL1: cpu time 20.3855: real time 20.5267
|
|
LRDIAG: cpu time 1.2972: real time 1.3105
|
|
LRDIIS: cpu time 59.2293: real time 59.5028
|
|
LRDIAG: cpu time 1.2844: real time 1.2916
|
|
MIXING: cpu time 0.0030: real time 0.0030
|
|
--------------------------------------------
|
|
LOOP: cpu time 84.6448: real time 85.0875
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.94569E-02 rms(broyden)= 0.94550E-02
|
|
rms(prec ) = 0.10455E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.9970
|
|
1.4368 2.4368 2.1173
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41292458
|
|
-V(xc)+E(xc) XCENC = 1.56796955
|
|
PAW double counting = 10.75365895 -10.73687417
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65509284
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48326308 eV
|
|
|
|
energy without entropy = -23.48326308
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1637: real time 0.1645
|
|
HAMIL1: cpu time 20.4030: real time 20.5096
|
|
LRDIAG: cpu time 1.2972: real time 1.3017
|
|
LRDIIS: cpu time 61.4847: real time 61.7909
|
|
LRDIAG: cpu time 1.3211: real time 1.3250
|
|
MIXING: cpu time 0.0031: real time 0.0031
|
|
--------------------------------------------
|
|
LOOP: cpu time 86.9515: real time 87.3802
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.38149E-02 rms(broyden)= 0.38142E-02
|
|
rms(prec ) = 0.41467E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.9103
|
|
1.0201 1.6994 2.4608 2.4608
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42341880
|
|
-V(xc)+E(xc) XCENC = 1.58267001
|
|
PAW double counting = 10.53908253 -10.52231137
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.66488929
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48886692 eV
|
|
|
|
energy without entropy = -23.48886692
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1635: real time 0.1641
|
|
HAMIL1: cpu time 20.4298: real time 20.5286
|
|
LRDIAG: cpu time 1.2998: real time 1.3033
|
|
LRDIIS: cpu time 60.8666: real time 61.1695
|
|
LRDIAG: cpu time 1.3100: real time 1.3148
|
|
MIXING: cpu time 0.0032: real time 0.0032
|
|
--------------------------------------------
|
|
LOOP: cpu time 86.3491: real time 86.7666
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.12572E-02 rms(broyden)= 0.12570E-02
|
|
rms(prec ) = 0.14486E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8887
|
|
2.7898 2.4229 1.9615 0.9664 1.3028
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42695109
|
|
-V(xc)+E(xc) XCENC = 1.58752665
|
|
PAW double counting = 10.41061120 -10.39391223
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.66847136
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.49119683 eV
|
|
|
|
energy without entropy = -23.49119683
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1637: real time 0.1644
|
|
HAMIL1: cpu time 20.3881: real time 20.4706
|
|
LRDIAG: cpu time 1.3004: real time 1.3040
|
|
LRDIIS: cpu time 61.5614: real time 61.9927
|
|
LRDIAG: cpu time 1.2862: real time 1.2915
|
|
MIXING: cpu time 0.0031: real time 0.0031
|
|
--------------------------------------------
|
|
LOOP: cpu time 86.9850: real time 87.5181
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.18219E-03 rms(broyden)= 0.18201E-03
|
|
rms(prec ) = 0.20572E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7960
|
|
2.8632 2.4569 1.9167 1.3875 1.0758 1.0758
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43114851
|
|
-V(xc)+E(xc) XCENC = 1.59077824
|
|
PAW double counting = 10.36529740 -10.34862621
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.66857851
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.49227759 eV
|
|
|
|
energy without entropy = -23.49227759
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1641: real time 0.1660
|
|
HAMIL1: cpu time 20.4455: real time 20.5596
|
|
LRDIAG: cpu time 1.3392: real time 1.3534
|
|
LRDIIS: cpu time 62.8496: real time 63.3168
|
|
LRDIAG: cpu time 1.3187: real time 1.3303
|
|
MIXING: cpu time 0.0034: real time 0.0034
|
|
--------------------------------------------
|
|
LOOP: cpu time 88.3986: real time 89.0259
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.93160E-04 rms(broyden)= 0.93137E-04
|
|
rms(prec ) = 0.10038E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8095
|
|
2.8595 2.4035 2.2201 1.8554 1.2733 0.9465 1.1079
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43086443
|
|
-V(xc)+E(xc) XCENC = 1.59076902
|
|
PAW double counting = 10.36198410 -10.34531120
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.66892965
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.49235216 eV
|
|
|
|
energy without entropy = -23.49235216
|
|
|
|
|
|
----------------------------------------- Iteration 3( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1635: real time 0.1646
|
|
HAMIL1: cpu time 20.4489: real time 20.5716
|
|
LRDIAG: cpu time 1.2975: real time 1.3030
|
|
LRDIIS: cpu time 66.2488: real time 66.7304
|
|
LRDIAG: cpu time 1.2780: real time 1.2831
|
|
MIXING: cpu time 0.0032: real time 0.0032
|
|
--------------------------------------------
|
|
LOOP: cpu time 91.7169: real time 92.3544
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.26508E-04 rms(broyden)= 0.26499E-04
|
|
rms(prec ) = 0.30956E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8123
|
|
2.9431 2.5529 2.3514 2.0199 1.0004 1.0004 1.3152 1.3152
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43100975
|
|
-V(xc)+E(xc) XCENC = 1.59083388
|
|
PAW double counting = 10.36503769 -10.34836102
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.66886156
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.49236075 eV
|
|
|
|
energy without entropy = -23.49236075
|
|
|
|
|
|
----------------------------------------- Iteration 3( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1635: real time 0.1643
|
|
HAMIL1: cpu time 20.4170: real time 20.5285
|
|
LRDIAG: cpu time 1.2986: real time 1.3039
|
|
LRDIIS: cpu time 68.7098: real time 69.2284
|
|
LRDIAG: cpu time 1.2840: real time 1.2876
|
|
MIXING: cpu time 0.0036: real time 0.0036
|
|
--------------------------------------------
|
|
LOOP: cpu time 94.1587: real time 94.8088
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.15562E-04 rms(broyden)= 0.15560E-04
|
|
rms(prec ) = 0.19090E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7096
|
|
2.9243 2.6342 2.4238 1.9664 1.3395 1.3395 1.0531 0.9811 0.7247
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43093969
|
|
-V(xc)+E(xc) XCENC = 1.59082010
|
|
PAW double counting = 10.36551698 -10.34883924
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.66892595
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.49236780 eV
|
|
|
|
energy without entropy = -23.49236780
|
|
|
|
|
|
----------------------------------------- Iteration 3( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1638: real time 0.1645
|
|
HAMIL1: cpu time 20.4323: real time 20.5492
|
|
LRDIAG: cpu time 1.3354: real time 1.3391
|
|
LRDIIS: cpu time 73.4708: real time 73.7931
|
|
LRDIAG: cpu time 1.2821: real time 1.2856
|
|
MIXING: cpu time 0.0036: real time 0.0037
|
|
--------------------------------------------
|
|
LOOP: cpu time 98.9697: real time 99.4271
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.48243E-05 rms(broyden)= 0.48236E-05
|
|
rms(prec ) = 0.55707E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7408
|
|
2.9681 2.6486 2.4664 2.1524 1.8741 1.3274 0.9751 0.9751 1.0103 1.0103
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43096092
|
|
-V(xc)+E(xc) XCENC = 1.59082340
|
|
PAW double counting = 10.36572016 -10.34904250
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.66890664
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.49236651 eV
|
|
|
|
energy without entropy = -23.49236651
|
|
|
|
|
|
----------------------------------------- Iteration 3( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1662: real time 0.1670
|
|
HAMIL1: cpu time 20.5008: real time 20.5816
|
|
LRDIAG: cpu time 1.3000: real time 1.3037
|
|
LRDIIS: cpu time 76.5755: real time 76.9448
|
|
LRDIAG: cpu time 1.2757: real time 1.2829
|
|
MIXING: cpu time 0.0034: real time 0.0034
|
|
--------------------------------------------
|
|
LOOP: cpu time 102.1015: real time 102.5790
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.28662E-05 rms(broyden)= 0.28661E-05
|
|
rms(prec ) = 0.36013E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7097
|
|
3.0304 2.7575 2.4179 2.2950 1.9379 1.3073 1.3073 1.0178 1.0178 0.9445
|
|
0.7735
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43096842
|
|
-V(xc)+E(xc) XCENC = 1.59082653
|
|
PAW double counting = 10.36588810 -10.34921049
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.66890253
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.49236681 eV
|
|
|
|
energy without entropy = -23.49236681
|
|
|
|
|
|
----------------------------------------- Iteration 3( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1661: real time 0.1669
|
|
HAMIL1: cpu time 20.5538: real time 20.6216
|
|
LRDIAG: cpu time 1.2965: real time 1.3000
|
|
LRDIIS: cpu time 78.3112: real time 78.7242
|
|
LRDIAG: cpu time 1.3142: real time 1.3179
|
|
MIXING: cpu time 0.0040: real time 0.0040
|
|
--------------------------------------------
|
|
LOOP: cpu time 103.9250: real time 104.4204
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.56766E-06 rms(broyden)= 0.56617E-06
|
|
rms(prec ) = 0.64949E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6791
|
|
2.9888 2.7617 2.3952 2.3952 1.9495 1.4344 1.2137 1.2137 1.1285 0.9776
|
|
0.8855 0.8058
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43096929
|
|
-V(xc)+E(xc) XCENC = 1.59082577
|
|
PAW double counting = 10.36588363 -10.34920609
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.66890074
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.49236672 eV
|
|
|
|
energy without entropy = -23.49236672
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.057 46.586
|
|
dielectric tensor component 3 : -0.000 -0.008 7.310
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0626: real time 0.0627
|
|
FORNL : cpu time 23.7685: real time 23.9005
|
|
STRESS: cpu time 81.4775: real time 81.8550
|
|
FORCOR: cpu time 0.1235: real time 0.1239
|
|
OFIELD: cpu time 0.0008: real time 0.0008
|
|
FORLOC: cpu time 0.0626: real time 0.0627
|
|
FORNL : cpu time 23.7163: real time 23.8278
|
|
STRESS: cpu time 81.3619: real time 81.7063
|
|
FORCOR: cpu time 0.1236: real time 0.1239
|
|
OFIELD: cpu time 0.0007: real time 0.0007
|
|
FORNLD: cpu time 73.3684: real time 73.7305
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
43.45926 0.00011 -0.00002 ( 1.94828 -0.00000 -0.00000)
|
|
0.00011 43.38170 -0.32533 ( -0.00000 1.94712 -0.00036)
|
|
-0.00003 -0.32529-81.53233 ( -0.00000 -0.00036 -3.82455)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
0.52123 0.00000 -0.00000
|
|
0.00000 0.52030 -0.00390
|
|
-0.00000 -0.00390 -0.97787
|
|
|
|
|
|
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.54402 0.91144 2.52650 -0.00001 -0.01202 2.62936 ( 0.21284 4.00000)
|
|
1.54402 4.47721 7.58139 0.00000 -0.01164 2.62942 ( 0.21284 4.00000)
|
|
0.00000 10.67735 10.10826 0.00002 0.01683 2.90858 ( 0.21277 4.00000)
|
|
0.00000 10.67735 5.05336 0.00001 0.01696 2.90864 ( 0.21277 4.00000)
|
|
0.00000 3.58577 2.52650 -0.00000 -0.01201 2.62936 ( 0.21284 4.00000)
|
|
0.00000 1.80288 7.58139 -0.00001 -0.01164 2.62941 ( 0.21284 4.00000)
|
|
1.54402 2.65437 10.10826 0.00002 0.01684 2.90857 ( 0.21277 4.00000)
|
|
1.54402 2.65437 5.05336 -0.00000 0.01696 2.90861 ( 0.21277 4.00000)
|
|
1.54402 6.26009 2.52650 0.00000 -0.01199 2.62936 ( 0.21284 4.00000)
|
|
1.54402 9.82586 7.58139 -0.00001 -0.01163 2.62942 ( 0.21284 4.00000)
|
|
0.00000 5.32870 10.10826 0.00000 0.01684 2.90857 ( 0.21277 4.00000)
|
|
0.00000 5.32870 5.05336 0.00000 0.01698 2.90863 ( 0.21277 4.00000)
|
|
0.00000 8.93442 2.52650 0.00003 -0.01200 2.62937 ( 0.21284 4.00000)
|
|
0.00000 7.15153 7.58139 0.00001 -0.01163 2.62944 ( 0.21284 4.00000)
|
|
1.54402 8.00302 10.10826 -0.00000 0.01684 2.90858 ( 0.21277 4.00000)
|
|
1.54402 8.00302 5.05336 -0.00001 0.01697 2.90865 ( 0.21277 4.00000)
|
|
4.63208 0.91144 2.52650 -0.00001 -0.01201 2.62934 ( 0.21284 4.00000)
|
|
4.63208 4.47721 7.58139 -0.00001 -0.01161 2.62942 ( 0.21284 4.00000)
|
|
3.08805 10.67735 10.10826 0.00000 0.01684 2.90859 ( 0.21277 4.00000)
|
|
3.08805 10.67735 5.05336 -0.00000 0.01698 2.90861 ( 0.21277 4.00000)
|
|
3.08805 3.58577 2.52650 -0.00001 -0.01200 2.62935 ( 0.21284 4.00000)
|
|
3.08805 1.80288 7.58139 0.00001 -0.01163 2.62942 ( 0.21284 4.00000)
|
|
4.63208 2.65437 10.10826 -0.00001 0.01683 2.90856 ( 0.21277 4.00000)
|
|
4.63208 2.65437 5.05336 0.00000 0.01697 2.90863 ( 0.21277 4.00000)
|
|
4.63208 6.26009 2.52650 0.00001 -0.01199 2.62936 ( 0.21284 4.00000)
|
|
4.63208 9.82586 7.58139 -0.00000 -0.01164 2.62941 ( 0.21284 4.00000)
|
|
3.08805 5.32870 10.10826 -0.00000 0.01682 2.90857 ( 0.21277 4.00000)
|
|
3.08805 5.32870 5.05336 0.00000 0.01696 2.90865 ( 0.21277 4.00000)
|
|
3.08805 8.93442 2.52650 -0.00001 -0.01201 2.62935 ( 0.21284 4.00000)
|
|
3.08805 7.15153 7.58139 -0.00001 -0.01163 2.62942 ( 0.21284 4.00000)
|
|
4.63208 8.00302 10.10826 0.00001 0.01683 2.90857 ( 0.21277 4.00000)
|
|
4.63208 8.00302 5.05336 -0.00000 0.01695 2.90862 ( 0.21277 4.00000)
|
|
7.72012 0.91144 2.52650 0.00001 -0.01201 2.62936 ( 0.21284 4.00000)
|
|
7.72012 4.47721 7.58139 -0.00001 -0.01164 2.62940 ( 0.21284 4.00000)
|
|
6.17610 10.67735 10.10826 0.00000 0.01683 2.90857 ( 0.21277 4.00000)
|
|
6.17610 10.67735 5.05336 0.00000 0.01698 2.90864 ( 0.21277 4.00000)
|
|
6.17610 3.58577 2.52650 0.00002 -0.01199 2.62935 ( 0.21284 4.00000)
|
|
6.17610 1.80288 7.58139 0.00001 -0.01161 2.62941 ( 0.21284 4.00000)
|
|
7.72012 2.65437 10.10826 0.00001 0.01683 2.90858 ( 0.21277 4.00000)
|
|
7.72012 2.65437 5.05336 0.00000 0.01697 2.90864 ( 0.21277 4.00000)
|
|
7.72012 6.26009 2.52650 -0.00002 -0.01201 2.62934 ( 0.21284 4.00000)
|
|
7.72012 9.82586 7.58139 0.00002 -0.01162 2.62942 ( 0.21284 4.00000)
|
|
6.17610 5.32870 10.10826 -0.00000 0.01683 2.90858 ( 0.21277 4.00000)
|
|
6.17610 5.32870 5.05336 -0.00000 0.01697 2.90864 ( 0.21277 4.00000)
|
|
6.17610 8.93442 2.52650 -0.00001 -0.01201 2.62933 ( 0.21284 4.00000)
|
|
6.17610 7.15153 7.58139 -0.00001 -0.01163 2.62941 ( 0.21284 4.00000)
|
|
7.72012 8.00302 10.10826 0.00001 0.01684 2.90855 ( 0.21277 4.00000)
|
|
7.72012 8.00302 5.05336 0.00000 0.01697 2.90862 ( 0.21277 4.00000)
|
|
10.80818 0.91144 2.52650 0.00001 -0.01200 2.62936 ( 0.21284 4.00000)
|
|
10.80818 4.47721 7.58139 0.00001 -0.01164 2.62940 ( 0.21284 4.00000)
|
|
9.26415 10.67735 10.10826 -0.00002 0.01683 2.90857 ( 0.21277 4.00000)
|
|
9.26415 10.67735 5.05336 0.00000 0.01697 2.90865 ( 0.21277 4.00000)
|
|
9.26415 3.58577 2.52650 -0.00001 -0.01201 2.62934 ( 0.21284 4.00000)
|
|
9.26415 1.80288 7.58139 -0.00002 -0.01164 2.62941 ( 0.21284 4.00000)
|
|
10.80818 2.65437 10.10826 0.00001 0.01684 2.90858 ( 0.21277 4.00000)
|
|
10.80818 2.65437 5.05336 0.00000 0.01695 2.90864 ( 0.21277 4.00000)
|
|
10.80818 6.26009 2.52650 -0.00000 -0.01201 2.62936 ( 0.21284 4.00000)
|
|
10.80818 9.82586 7.58139 -0.00002 -0.01163 2.62942 ( 0.21284 4.00000)
|
|
9.26415 5.32870 10.10826 0.00001 0.01683 2.90858 ( 0.21277 4.00000)
|
|
9.26415 5.32870 5.05336 0.00001 0.01697 2.90863 ( 0.21277 4.00000)
|
|
9.26415 8.93442 2.52650 0.00000 -0.01201 2.62936 ( 0.21284 4.00000)
|
|
9.26415 7.15153 7.58139 0.00001 -0.01162 2.62941 ( 0.21284 4.00000)
|
|
10.80818 8.00302 10.10826 0.00000 0.01681 2.90857 ( 0.21277 4.00000)
|
|
10.80818 8.00302 5.05336 0.00000 0.01698 2.90862 ( 0.21277 4.00000)
|
|
1.54402 0.87338 4.42751 -0.00000 0.02084 -2.73226 ( -0.08972 4.00000)
|
|
1.54402 4.43914 9.48239 0.00000 0.02083 -2.73227 ( -0.08972 4.00000)
|
|
0.00000 0.01798 1.89353 0.00002 -0.02604 -2.80299 ( -0.08955 4.00000)
|
|
0.00000 0.01798 6.94843 0.00002 -0.02579 -2.80303 ( -0.08955 4.00000)
|
|
0.00000 3.54770 4.42751 0.00001 0.02085 -2.73230 ( -0.08972 4.00000)
|
|
0.00000 1.76482 9.48239 -0.00002 0.02079 -2.73227 ( -0.08972 4.00000)
|
|
1.54402 2.69231 1.89353 0.00004 -0.02602 -2.80302 ( -0.08955 4.00000)
|
|
1.54402 2.69231 6.94843 -0.00001 -0.02580 -2.80299 ( -0.08955 4.00000)
|
|
1.54402 6.22203 4.42751 0.00002 0.02084 -2.73228 ( -0.08972 4.00000)
|
|
1.54402 9.78779 9.48239 -0.00002 0.02084 -2.73226 ( -0.08972 4.00000)
|
|
0.00000 5.36663 1.89353 0.00002 -0.02601 -2.80300 ( -0.08955 4.00000)
|
|
0.00000 5.36663 6.94843 -0.00002 -0.02581 -2.80298 ( -0.08955 4.00000)
|
|
0.00000 8.89635 4.42751 0.00001 0.02086 -2.73224 ( -0.08972 4.00000)
|
|
0.00000 7.11347 9.48239 -0.00000 0.02085 -2.73225 ( -0.08972 4.00000)
|
|
1.54402 8.04096 1.89353 -0.00000 -0.02601 -2.80300 ( -0.08955 4.00000)
|
|
1.54402 8.04096 6.94843 -0.00002 -0.02580 -2.80301 ( -0.08955 4.00000)
|
|
4.63208 0.87338 4.42751 0.00000 0.02085 -2.73231 ( -0.08972 4.00000)
|
|
4.63208 4.43914 9.48239 -0.00000 0.02089 -2.73230 ( -0.08972 4.00000)
|
|
3.08805 0.01798 1.89353 0.00003 -0.02602 -2.80302 ( -0.08955 4.00000)
|
|
3.08805 0.01798 6.94843 -0.00000 -0.02583 -2.80300 ( -0.08955 4.00000)
|
|
3.08805 3.54770 4.42751 0.00000 0.02087 -2.73227 ( -0.08972 4.00000)
|
|
3.08805 1.76482 9.48239 0.00002 0.02087 -2.73227 ( -0.08972 4.00000)
|
|
4.63208 2.69231 1.89353 -0.00001 -0.02601 -2.80302 ( -0.08955 4.00000)
|
|
4.63208 2.69231 6.94843 -0.00000 -0.02584 -2.80303 ( -0.08955 4.00000)
|
|
4.63208 6.22203 4.42751 0.00001 0.02086 -2.73226 ( -0.08972 4.00000)
|
|
4.63208 9.78779 9.48239 -0.00000 0.02085 -2.73226 ( -0.08972 4.00000)
|
|
3.08805 5.36663 1.89353 -0.00000 -0.02605 -2.80301 ( -0.08955 4.00000)
|
|
3.08805 5.36663 6.94843 -0.00000 -0.02580 -2.80301 ( -0.08955 4.00000)
|
|
3.08805 8.89635 4.42751 0.00001 0.02085 -2.73229 ( -0.08972 4.00000)
|
|
3.08805 7.11347 9.48239 -0.00002 0.02085 -2.73228 ( -0.08972 4.00000)
|
|
4.63208 8.04096 1.89353 0.00003 -0.02607 -2.80303 ( -0.08955 4.00000)
|
|
4.63208 8.04096 6.94843 0.00000 -0.02580 -2.80301 ( -0.08955 4.00000)
|
|
7.72012 0.87338 4.42751 0.00001 0.02085 -2.73226 ( -0.08972 4.00000)
|
|
7.72012 4.43914 9.48239 -0.00002 0.02085 -2.73229 ( -0.08972 4.00000)
|
|
6.17610 0.01798 1.89353 -0.00000 -0.02601 -2.80300 ( -0.08955 4.00000)
|
|
6.17610 0.01798 6.94843 -0.00001 -0.02581 -2.80301 ( -0.08955 4.00000)
|
|
6.17610 3.54770 4.42751 0.00002 0.02088 -2.73228 ( -0.08972 4.00000)
|
|
6.17610 1.76482 9.48239 0.00001 0.02086 -2.73226 ( -0.08972 4.00000)
|
|
7.72012 2.69231 1.89353 0.00002 -0.02604 -2.80302 ( -0.08955 4.00000)
|
|
7.72012 2.69231 6.94843 -0.00002 -0.02581 -2.80303 ( -0.08955 4.00000)
|
|
7.72012 6.22203 4.42751 -0.00001 0.02085 -2.73229 ( -0.08972 4.00000)
|
|
7.72012 9.78779 9.48239 0.00002 0.02084 -2.73227 ( -0.08972 4.00000)
|
|
6.17610 5.36663 1.89353 0.00004 -0.02605 -2.80303 ( -0.08955 4.00000)
|
|
6.17610 5.36663 6.94843 0.00000 -0.02582 -2.80301 ( -0.08955 4.00000)
|
|
6.17610 8.89635 4.42751 -0.00001 0.02084 -2.73228 ( -0.08972 4.00000)
|
|
6.17610 7.11347 9.48239 -0.00002 0.02086 -2.73230 ( -0.08972 4.00000)
|
|
7.72012 8.04096 1.89353 0.00001 -0.02600 -2.80302 ( -0.08955 4.00000)
|
|
7.72012 8.04096 6.94843 0.00001 -0.02581 -2.80304 ( -0.08955 4.00000)
|
|
10.80818 0.87338 4.42751 -0.00001 0.02085 -2.73225 ( -0.08972 4.00000)
|
|
10.80818 4.43914 9.48239 -0.00001 0.02081 -2.73224 ( -0.08972 4.00000)
|
|
9.26415 0.01798 1.89353 -0.00002 -0.02604 -2.80302 ( -0.08955 4.00000)
|
|
9.26415 0.01798 6.94843 -0.00002 -0.02582 -2.80301 ( -0.08955 4.00000)
|
|
9.26415 3.54770 4.42751 0.00001 0.02083 -2.73229 ( -0.08972 4.00000)
|
|
9.26415 1.76482 9.48239 -0.00002 0.02085 -2.73229 ( -0.08972 4.00000)
|
|
10.80818 2.69231 1.89353 0.00004 -0.02607 -2.80303 ( -0.08955 4.00000)
|
|
10.80818 2.69231 6.94843 0.00002 -0.02579 -2.80303 ( -0.08955 4.00000)
|
|
10.80818 6.22203 4.42751 0.00002 0.02085 -2.73227 ( -0.08972 4.00000)
|
|
10.80818 9.78779 9.48239 -0.00000 0.02086 -2.73228 ( -0.08972 4.00000)
|
|
9.26415 5.36663 1.89353 0.00002 -0.02604 -2.80300 ( -0.08955 4.00000)
|
|
9.26415 5.36663 6.94843 -0.00000 -0.02581 -2.80302 ( -0.08955 4.00000)
|
|
9.26415 8.89635 4.42751 0.00002 0.02088 -2.73229 ( -0.08972 4.00000)
|
|
9.26415 7.11347 9.48239 0.00000 0.02085 -2.73226 ( -0.08972 4.00000)
|
|
10.80818 8.04096 1.89353 -0.00001 -0.02603 -2.80300 ( -0.08955 4.00000)
|
|
10.80818 8.04096 6.94843 -0.00005 -0.02584 -2.80300 ( -0.08955 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.00020 0.00040 0.08634
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
|
|
------------------------------------------------------
|
|
7.008947 -0.000013 -0.000007
|
|
-0.000021 7.007438 -0.007742
|
|
-0.000007 -0.007727 7.310434
|
|
------------------------------------------------------
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
|
|
------------------------------------------------------
|
|
7.008947 -0.000013 -0.000007
|
|
-0.000021 7.007438 -0.007742
|
|
-0.000007 -0.007727 7.310434
|
|
------------------------------------------------------
|
|
|
|
|
|
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
|
|
XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x -0.00123 0.00057 0.00050 0.05444 0.00015 48.54185
|
|
y 0.06463 0.17356 -0.12074 0.00012 48.48340 0.00004
|
|
z 43.45926 43.38170 -81.53233 0.00011 -0.32529 -0.00002
|
|
|
|
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
|
|
XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x -0.00001 0.00001 0.00001 0.00065 0.00000 0.58219
|
|
y 0.00078 0.00208 -0.00145 0.00000 0.58149 0.00000
|
|
z 0.52123 0.52030 -0.97787 0.00000 -0.00390 -0.00000
|
|
|
|
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
|
|
---------------------------------------------------------------------------------
|
|
ion 1
|
|
1 2.66687 0.00001 -0.00001
|
|
2 -0.00000 2.67159 -0.00956
|
|
3 -0.00001 -0.01202 2.62868
|
|
ion 2
|
|
1 2.67152 -0.00001 -0.00000
|
|
2 -0.00002 2.66698 -0.00950
|
|
3 0.00000 -0.01164 2.62875
|
|
ion 3
|
|
1 2.68468 -0.00001 -0.00000
|
|
2 0.00000 2.66909 0.00815
|
|
3 0.00001 0.01683 2.90790
|
|
ion 4
|
|
1 2.66892 -0.00001 -0.00001
|
|
2 -0.00001 2.68486 0.00763
|
|
3 0.00001 0.01696 2.90797
|
|
ion 5
|
|
1 2.66687 -0.00000 -0.00001
|
|
2 -0.00001 2.67158 -0.00954
|
|
3 -0.00000 -0.01201 2.62868
|
|
ion 6
|
|
1 2.67151 0.00000 -0.00001
|
|
2 -0.00000 2.66696 -0.00950
|
|
3 -0.00001 -0.01164 2.62873
|
|
ion 7
|
|
1 2.68468 -0.00000 -0.00000
|
|
2 -0.00001 2.66909 0.00815
|
|
3 0.00002 0.01684 2.90789
|
|
ion 8
|
|
1 2.66892 -0.00000 0.00000
|
|
2 -0.00001 2.68489 0.00765
|
|
3 -0.00000 0.01696 2.90794
|
|
ion 9
|
|
1 2.66687 0.00000 0.00000
|
|
2 -0.00000 2.67158 -0.00956
|
|
3 0.00000 -0.01200 2.62869
|
|
ion 10
|
|
1 2.67152 -0.00001 0.00001
|
|
2 0.00000 2.66697 -0.00950
|
|
3 -0.00001 -0.01163 2.62875
|
|
ion 11
|
|
1 2.68468 -0.00000 0.00000
|
|
2 0.00001 2.66909 0.00815
|
|
3 -0.00000 0.01683 2.90790
|
|
ion 12
|
|
1 2.66892 -0.00000 0.00001
|
|
2 0.00001 2.68488 0.00764
|
|
3 -0.00000 0.01697 2.90795
|
|
ion 13
|
|
1 2.66687 0.00000 0.00000
|
|
2 -0.00001 2.67158 -0.00956
|
|
3 0.00002 -0.01201 2.62869
|
|
ion 14
|
|
1 2.67152 -0.00001 0.00000
|
|
2 -0.00001 2.66696 -0.00950
|
|
3 0.00001 -0.01163 2.62876
|
|
ion 15
|
|
1 2.68468 0.00000 -0.00000
|
|
2 -0.00000 2.66910 0.00816
|
|
3 -0.00000 0.01683 2.90791
|
|
ion 16
|
|
1 2.66893 -0.00001 -0.00001
|
|
2 -0.00001 2.68486 0.00763
|
|
3 -0.00001 0.01697 2.90798
|
|
ion 17
|
|
1 2.66687 0.00001 0.00000
|
|
2 -0.00000 2.67158 -0.00955
|
|
3 -0.00001 -0.01201 2.62867
|
|
ion 18
|
|
1 2.67151 -0.00001 0.00000
|
|
2 -0.00001 2.66697 -0.00952
|
|
3 -0.00001 -0.01161 2.62875
|
|
ion 19
|
|
1 2.68467 -0.00000 0.00000
|
|
2 -0.00001 2.66908 0.00815
|
|
3 0.00000 0.01684 2.90791
|
|
ion 20
|
|
1 2.66894 -0.00001 -0.00001
|
|
2 -0.00000 2.68487 0.00764
|
|
3 -0.00001 0.01698 2.90794
|
|
ion 21
|
|
1 2.66687 -0.00001 0.00001
|
|
2 0.00000 2.67159 -0.00957
|
|
3 -0.00001 -0.01201 2.62868
|
|
ion 22
|
|
1 2.67152 0.00000 0.00000
|
|
2 -0.00001 2.66697 -0.00949
|
|
3 0.00000 -0.01163 2.62874
|
|
ion 23
|
|
1 2.68468 -0.00001 -0.00000
|
|
2 0.00000 2.66909 0.00817
|
|
3 -0.00001 0.01682 2.90788
|
|
ion 24
|
|
1 2.66893 -0.00001 -0.00000
|
|
2 0.00001 2.68486 0.00762
|
|
3 0.00000 0.01697 2.90796
|
|
ion 25
|
|
1 2.66687 0.00000 -0.00001
|
|
2 -0.00000 2.67159 -0.00956
|
|
3 0.00001 -0.01199 2.62868
|
|
ion 26
|
|
1 2.67152 0.00000 -0.00000
|
|
2 -0.00000 2.66696 -0.00950
|
|
3 -0.00001 -0.01164 2.62873
|
|
ion 27
|
|
1 2.68469 -0.00000 -0.00002
|
|
2 -0.00001 2.66910 0.00816
|
|
3 -0.00000 0.01681 2.90790
|
|
ion 28
|
|
1 2.66892 0.00000 0.00000
|
|
2 -0.00001 2.68488 0.00764
|
|
3 0.00000 0.01696 2.90797
|
|
ion 29
|
|
1 2.66687 0.00001 0.00000
|
|
2 0.00000 2.67158 -0.00954
|
|
3 -0.00002 -0.01201 2.62867
|
|
ion 30
|
|
1 2.67152 -0.00002 0.00000
|
|
2 0.00000 2.66696 -0.00951
|
|
3 -0.00001 -0.01163 2.62875
|
|
ion 31
|
|
1 2.68468 -0.00000 -0.00000
|
|
2 0.00001 2.66909 0.00816
|
|
3 0.00000 0.01682 2.90790
|
|
ion 32
|
|
1 2.66893 -0.00000 -0.00001
|
|
2 0.00001 2.68488 0.00763
|
|
3 -0.00000 0.01695 2.90795
|
|
ion 33
|
|
1 2.66686 -0.00001 0.00000
|
|
2 0.00001 2.67158 -0.00955
|
|
3 0.00001 -0.01201 2.62868
|
|
ion 34
|
|
1 2.67152 -0.00001 0.00000
|
|
2 -0.00000 2.66695 -0.00949
|
|
3 -0.00001 -0.01164 2.62872
|
|
ion 35
|
|
1 2.68468 -0.00001 -0.00001
|
|
2 0.00002 2.66910 0.00816
|
|
3 0.00000 0.01682 2.90789
|
|
ion 36
|
|
1 2.66891 -0.00001 -0.00000
|
|
2 -0.00001 2.68485 0.00764
|
|
3 -0.00000 0.01697 2.90796
|
|
ion 37
|
|
1 2.66687 -0.00001 0.00001
|
|
2 -0.00001 2.67157 -0.00955
|
|
3 0.00002 -0.01200 2.62868
|
|
ion 38
|
|
1 2.67150 -0.00001 -0.00000
|
|
2 -0.00001 2.66696 -0.00951
|
|
3 0.00001 -0.01162 2.62873
|
|
ion 39
|
|
1 2.68468 0.00000 0.00001
|
|
2 -0.00000 2.66909 0.00817
|
|
3 0.00000 0.01682 2.90791
|
|
ion 40
|
|
1 2.66892 -0.00000 0.00000
|
|
2 0.00000 2.68487 0.00763
|
|
3 0.00000 0.01697 2.90797
|
|
ion 41
|
|
1 2.66687 0.00000 0.00002
|
|
2 0.00000 2.67159 -0.00955
|
|
3 -0.00002 -0.01201 2.62866
|
|
ion 42
|
|
1 2.67150 -0.00001 -0.00001
|
|
2 0.00000 2.66698 -0.00951
|
|
3 0.00002 -0.01162 2.62874
|
|
ion 43
|
|
1 2.68468 0.00001 -0.00000
|
|
2 -0.00000 2.66910 0.00816
|
|
3 -0.00001 0.01683 2.90790
|
|
ion 44
|
|
1 2.66892 -0.00001 -0.00001
|
|
2 0.00001 2.68487 0.00763
|
|
3 -0.00000 0.01697 2.90796
|
|
ion 45
|
|
1 2.66687 -0.00000 0.00001
|
|
2 0.00001 2.67158 -0.00955
|
|
3 -0.00001 -0.01201 2.62866
|
|
ion 46
|
|
1 2.67151 0.00001 -0.00000
|
|
2 0.00000 2.66696 -0.00949
|
|
3 -0.00001 -0.01163 2.62873
|
|
ion 47
|
|
1 2.68468 -0.00001 -0.00002
|
|
2 0.00001 2.66911 0.00816
|
|
3 0.00001 0.01684 2.90788
|
|
ion 48
|
|
1 2.66892 -0.00001 0.00000
|
|
2 -0.00002 2.68489 0.00764
|
|
3 0.00000 0.01696 2.90795
|
|
ion 49
|
|
1 2.66687 -0.00000 0.00000
|
|
2 -0.00001 2.67159 -0.00956
|
|
3 0.00001 -0.01200 2.62868
|
|
ion 50
|
|
1 2.67152 -0.00000 -0.00001
|
|
2 0.00001 2.66697 -0.00952
|
|
3 0.00001 -0.01164 2.62873
|
|
ion 51
|
|
1 2.68469 0.00001 0.00001
|
|
2 -0.00001 2.66909 0.00816
|
|
3 -0.00002 0.01683 2.90789
|
|
ion 52
|
|
1 2.66892 -0.00000 0.00000
|
|
2 -0.00002 2.68486 0.00764
|
|
3 -0.00000 0.01697 2.90798
|
|
ion 53
|
|
1 2.66687 -0.00001 0.00002
|
|
2 -0.00001 2.67158 -0.00954
|
|
3 -0.00002 -0.01201 2.62866
|
|
ion 54
|
|
1 2.67152 -0.00001 0.00001
|
|
2 0.00001 2.66696 -0.00951
|
|
3 -0.00002 -0.01164 2.62874
|
|
ion 55
|
|
1 2.68468 -0.00000 -0.00000
|
|
2 -0.00000 2.66909 0.00815
|
|
3 0.00001 0.01683 2.90791
|
|
ion 56
|
|
1 2.66892 0.00000 -0.00001
|
|
2 -0.00001 2.68488 0.00763
|
|
3 0.00000 0.01695 2.90796
|
|
ion 57
|
|
1 2.66687 0.00001 0.00000
|
|
2 -0.00000 2.67159 -0.00955
|
|
3 -0.00001 -0.01201 2.62869
|
|
ion 58
|
|
1 2.67151 -0.00002 0.00001
|
|
2 -0.00002 2.66696 -0.00949
|
|
3 -0.00002 -0.01163 2.62874
|
|
ion 59
|
|
1 2.68468 -0.00001 -0.00001
|
|
2 -0.00001 2.66910 0.00816
|
|
3 0.00001 0.01683 2.90790
|
|
ion 60
|
|
1 2.66892 -0.00001 0.00001
|
|
2 -0.00001 2.68485 0.00764
|
|
3 0.00001 0.01697 2.90795
|
|
ion 61
|
|
1 2.66687 0.00000 -0.00001
|
|
2 -0.00000 2.67159 -0.00954
|
|
3 0.00000 -0.01201 2.62869
|
|
ion 62
|
|
1 2.67151 -0.00000 -0.00001
|
|
2 0.00001 2.66697 -0.00952
|
|
3 0.00001 -0.01163 2.62874
|
|
ion 63
|
|
1 2.68469 0.00000 -0.00000
|
|
2 -0.00000 2.66910 0.00817
|
|
3 0.00000 0.01681 2.90789
|
|
ion 64
|
|
1 2.66893 -0.00000 0.00000
|
|
2 -0.00000 2.68489 0.00765
|
|
3 -0.00000 0.01697 2.90795
|
|
ion 65
|
|
1 -2.69011 0.00002 -0.00001
|
|
2 0.00002 -2.70089 -0.00400
|
|
3 -0.00000 0.02084 -2.73294
|
|
ion 66
|
|
1 -2.70073 0.00001 -0.00002
|
|
2 -0.00002 -2.69029 -0.00397
|
|
3 0.00000 0.02082 -2.73294
|
|
ion 67
|
|
1 -2.65150 -0.00001 -0.00000
|
|
2 -0.00000 -2.64971 0.00534
|
|
3 0.00002 -0.02604 -2.80366
|
|
ion 68
|
|
1 -2.64966 0.00001 -0.00000
|
|
2 0.00002 -2.65161 0.00589
|
|
3 0.00002 -0.02579 -2.80370
|
|
ion 69
|
|
1 -2.69011 0.00001 0.00000
|
|
2 0.00001 -2.70088 -0.00400
|
|
3 0.00001 0.02085 -2.73297
|
|
ion 70
|
|
1 -2.70074 0.00002 0.00002
|
|
2 -0.00000 -2.69027 -0.00395
|
|
3 -0.00002 0.02079 -2.73294
|
|
ion 71
|
|
1 -2.65151 -0.00001 -0.00001
|
|
2 -0.00001 -2.64973 0.00531
|
|
3 0.00004 -0.02603 -2.80369
|
|
ion 72
|
|
1 -2.64965 0.00002 0.00000
|
|
2 0.00000 -2.65162 0.00588
|
|
3 -0.00001 -0.02580 -2.80366
|
|
ion 73
|
|
1 -2.69009 0.00002 0.00001
|
|
2 0.00001 -2.70089 -0.00400
|
|
3 0.00002 0.02084 -2.73295
|
|
ion 74
|
|
1 -2.70073 -0.00001 0.00001
|
|
2 0.00001 -2.69029 -0.00395
|
|
3 -0.00002 0.02084 -2.73293
|
|
ion 75
|
|
1 -2.65150 0.00000 0.00001
|
|
2 -0.00001 -2.64972 0.00533
|
|
3 0.00002 -0.02601 -2.80368
|
|
ion 76
|
|
1 -2.64964 0.00000 0.00001
|
|
2 -0.00001 -2.65161 0.00588
|
|
3 -0.00002 -0.02582 -2.80366
|
|
ion 77
|
|
1 -2.69009 0.00002 0.00000
|
|
2 -0.00000 -2.70088 -0.00399
|
|
3 0.00001 0.02085 -2.73291
|
|
ion 78
|
|
1 -2.70074 0.00001 0.00001
|
|
2 0.00002 -2.69030 -0.00396
|
|
3 -0.00000 0.02085 -2.73292
|
|
ion 79
|
|
1 -2.65151 -0.00000 0.00002
|
|
2 -0.00001 -2.64972 0.00532
|
|
3 -0.00000 -0.02601 -2.80367
|
|
ion 80
|
|
1 -2.64964 0.00001 0.00001
|
|
2 -0.00000 -2.65163 0.00586
|
|
3 -0.00002 -0.02580 -2.80369
|
|
ion 81
|
|
1 -2.69010 -0.00000 -0.00001
|
|
2 0.00001 -2.70089 -0.00398
|
|
3 -0.00000 0.02085 -2.73298
|
|
ion 82
|
|
1 -2.70073 0.00002 0.00001
|
|
2 0.00002 -2.69032 -0.00395
|
|
3 -0.00000 0.02089 -2.73297
|
|
ion 83
|
|
1 -2.65151 0.00001 -0.00002
|
|
2 -0.00001 -2.64973 0.00533
|
|
3 0.00003 -0.02602 -2.80369
|
|
ion 84
|
|
1 -2.64964 0.00002 0.00002
|
|
2 0.00000 -2.65164 0.00588
|
|
3 -0.00000 -0.02583 -2.80367
|
|
ion 85
|
|
1 -2.69011 0.00000 -0.00001
|
|
2 0.00001 -2.70086 -0.00399
|
|
3 -0.00000 0.02087 -2.73295
|
|
ion 86
|
|
1 -2.70073 0.00001 -0.00000
|
|
2 0.00000 -2.69029 -0.00400
|
|
3 0.00002 0.02087 -2.73295
|
|
ion 87
|
|
1 -2.65149 -0.00001 0.00003
|
|
2 0.00000 -2.64975 0.00535
|
|
3 -0.00001 -0.02601 -2.80370
|
|
ion 88
|
|
1 -2.64964 -0.00002 0.00002
|
|
2 0.00001 -2.65160 0.00589
|
|
3 -0.00000 -0.02584 -2.80371
|
|
ion 89
|
|
1 -2.69010 0.00001 -0.00002
|
|
2 0.00003 -2.70088 -0.00401
|
|
3 0.00001 0.02086 -2.73293
|
|
ion 90
|
|
1 -2.70073 -0.00001 -0.00002
|
|
2 -0.00000 -2.69029 -0.00398
|
|
3 -0.00000 0.02085 -2.73294
|
|
ion 91
|
|
1 -2.65150 -0.00001 0.00001
|
|
2 0.00000 -2.64974 0.00533
|
|
3 -0.00001 -0.02606 -2.80368
|
|
ion 92
|
|
1 -2.64965 0.00000 -0.00001
|
|
2 0.00002 -2.65161 0.00588
|
|
3 -0.00001 -0.02581 -2.80369
|
|
ion 93
|
|
1 -2.69009 0.00002 -0.00002
|
|
2 0.00001 -2.70089 -0.00400
|
|
3 0.00000 0.02085 -2.73297
|
|
ion 94
|
|
1 -2.70073 -0.00001 -0.00003
|
|
2 -0.00001 -2.69029 -0.00396
|
|
3 -0.00002 0.02084 -2.73295
|
|
ion 95
|
|
1 -2.65152 -0.00001 -0.00004
|
|
2 -0.00001 -2.64973 0.00533
|
|
3 0.00003 -0.02608 -2.80370
|
|
ion 96
|
|
1 -2.64966 0.00001 -0.00002
|
|
2 0.00001 -2.65163 0.00589
|
|
3 0.00000 -0.02580 -2.80369
|
|
ion 97
|
|
1 -2.69012 -0.00001 -0.00000
|
|
2 -0.00002 -2.70089 -0.00400
|
|
3 0.00001 0.02084 -2.73293
|
|
ion 98
|
|
1 -2.70073 -0.00001 0.00001
|
|
2 0.00001 -2.69029 -0.00395
|
|
3 -0.00003 0.02084 -2.73296
|
|
ion 99
|
|
1 -2.65151 -0.00002 0.00002
|
|
2 0.00000 -2.64973 0.00531
|
|
3 -0.00001 -0.02601 -2.80368
|
|
ion 100
|
|
1 -2.64965 -0.00001 -0.00002
|
|
2 0.00001 -2.65161 0.00586
|
|
3 -0.00001 -0.02581 -2.80369
|
|
ion 101
|
|
1 -2.69010 0.00002 0.00002
|
|
2 -0.00000 -2.70088 -0.00399
|
|
3 0.00002 0.02088 -2.73295
|
|
ion 102
|
|
1 -2.70073 -0.00001 -0.00000
|
|
2 0.00001 -2.69031 -0.00393
|
|
3 0.00001 0.02086 -2.73293
|
|
ion 103
|
|
1 -2.65151 -0.00001 0.00001
|
|
2 0.00001 -2.64971 0.00535
|
|
3 0.00002 -0.02604 -2.80370
|
|
ion 104
|
|
1 -2.64965 0.00002 0.00001
|
|
2 0.00001 -2.65161 0.00587
|
|
3 -0.00002 -0.02581 -2.80370
|
|
ion 105
|
|
1 -2.69012 0.00003 0.00000
|
|
2 0.00001 -2.70091 -0.00398
|
|
3 -0.00001 0.02085 -2.73297
|
|
ion 106
|
|
1 -2.70075 0.00000 -0.00002
|
|
2 -0.00000 -2.69030 -0.00395
|
|
3 0.00002 0.02084 -2.73294
|
|
ion 107
|
|
1 -2.65149 -0.00000 -0.00000
|
|
2 -0.00001 -2.64971 0.00536
|
|
3 0.00004 -0.02605 -2.80370
|
|
ion 108
|
|
1 -2.64963 0.00002 -0.00001
|
|
2 0.00001 -2.65160 0.00590
|
|
3 -0.00000 -0.02582 -2.80369
|
|
ion 109
|
|
1 -2.69010 -0.00002 -0.00001
|
|
2 0.00001 -2.70088 -0.00398
|
|
3 -0.00001 0.02083 -2.73296
|
|
ion 110
|
|
1 -2.70073 0.00000 -0.00000
|
|
2 -0.00001 -2.69029 -0.00396
|
|
3 -0.00002 0.02086 -2.73297
|
|
ion 111
|
|
1 -2.65149 0.00000 -0.00001
|
|
2 0.00001 -2.64972 0.00533
|
|
3 0.00001 -0.02600 -2.80370
|
|
ion 112
|
|
1 -2.64963 0.00001 -0.00001
|
|
2 -0.00001 -2.65160 0.00588
|
|
3 0.00001 -0.02581 -2.80371
|
|
ion 113
|
|
1 -2.69010 0.00003 -0.00001
|
|
2 0.00001 -2.70087 -0.00401
|
|
3 -0.00001 0.02085 -2.73293
|
|
ion 114
|
|
1 -2.70073 -0.00002 0.00001
|
|
2 -0.00001 -2.69028 -0.00395
|
|
3 -0.00001 0.02081 -2.73292
|
|
ion 115
|
|
1 -2.65148 -0.00003 0.00001
|
|
2 -0.00002 -2.64970 0.00534
|
|
3 -0.00002 -0.02604 -2.80369
|
|
ion 116
|
|
1 -2.64963 0.00003 0.00002
|
|
2 0.00001 -2.65161 0.00589
|
|
3 -0.00002 -0.02582 -2.80369
|
|
ion 117
|
|
1 -2.69010 0.00001 -0.00000
|
|
2 0.00002 -2.70089 -0.00397
|
|
3 0.00000 0.02082 -2.73297
|
|
ion 118
|
|
1 -2.70074 -0.00001 0.00001
|
|
2 0.00000 -2.69031 -0.00396
|
|
3 -0.00002 0.02085 -2.73297
|
|
ion 119
|
|
1 -2.65152 -0.00000 0.00000
|
|
2 -0.00001 -2.64973 0.00536
|
|
3 0.00004 -0.02607 -2.80371
|
|
ion 120
|
|
1 -2.64966 0.00002 -0.00001
|
|
2 0.00001 -2.65162 0.00588
|
|
3 0.00001 -0.02579 -2.80370
|
|
ion 121
|
|
1 -2.69010 -0.00002 0.00002
|
|
2 0.00000 -2.70088 -0.00403
|
|
3 0.00002 0.02085 -2.73294
|
|
ion 122
|
|
1 -2.70074 0.00002 0.00001
|
|
2 0.00002 -2.69031 -0.00397
|
|
3 -0.00000 0.02086 -2.73295
|
|
ion 123
|
|
1 -2.65151 0.00001 0.00001
|
|
2 -0.00001 -2.64972 0.00536
|
|
3 0.00002 -0.02604 -2.80368
|
|
ion 124
|
|
1 -2.64965 0.00002 0.00002
|
|
2 0.00003 -2.65162 0.00589
|
|
3 -0.00000 -0.02581 -2.80370
|
|
ion 125
|
|
1 -2.69009 -0.00001 0.00001
|
|
2 -0.00002 -2.70088 -0.00400
|
|
3 0.00002 0.02088 -2.73297
|
|
ion 126
|
|
1 -2.70074 -0.00000 -0.00002
|
|
2 -0.00000 -2.69029 -0.00394
|
|
3 -0.00000 0.02084 -2.73294
|
|
ion 127
|
|
1 -2.65150 -0.00001 0.00002
|
|
2 0.00001 -2.64970 0.00532
|
|
3 -0.00001 -0.02604 -2.80367
|
|
ion 128
|
|
1 -2.64965 0.00001 0.00003
|
|
2 -0.00000 -2.65160 0.00589
|
|
3 -0.00005 -0.02584 -2.80368
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
LOOP+: cpu time 11109.9829: real time 11170.7169
|
|
4ORBIT: cpu time 0.0000: real time 0.0000
|
|
|
|
total amount of memory used by VASP MPI-rank0 233942. kBytes
|
|
=======================================================================
|
|
|
|
base : 30000. kBytes
|
|
nonl-proj : 93358. kBytes
|
|
fftplans : 6383. kBytes
|
|
grid : 24330. kBytes
|
|
one-center: 393. kBytes
|
|
wavefun : 79478. kBytes
|
|
|
|
|
|
|
|
General timing and accounting informations for this job:
|
|
========================================================
|
|
|
|
Total CPU time used (sec): 11125.080
|
|
User time (sec): 11115.582
|
|
System time (sec): 9.498
|
|
Elapsed time (sec): 11186.455
|
|
|
|
Maximum memory used (kb): 674780.
|
|
Average memory used (kb): N/A
|
|
|
|
Minor page faults: 1953993
|
|
Major page faults: 3
|
|
Voluntary context switches: 11653
|