chn/ufo
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity
Files
82ad5654480180c27916e5d69a04cb26743daa28
ufo/test/raman-extract/0/2/-/OUTCAR
chn d4578c7991 fix
2024-12-24 17:47:02 +08:00

10664 lines
434 KiBLFS
Plaintext
Raw Blame History

vasp.6.4.2 20Jul23 (build Jun 12 2024 03:28:49) complex
executed on LinuxNV date 2024.12.04 22:37:05
running 1 mpi-ranks, with 1 threads/rank, on 1 nodes
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
OpenACC runtime initialized ... 1 GPUs detected
--------------------------------------------------------------------------------------------------------
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
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
VTST: version 4.1, (05/19/21)
CHAIN: initializing optimizer
OPT: Using VASP Dynamics algorithm
CHAIN: Read ICHAIN 0
POSCAR: some random comment to make VASP happy
positions in direct lattice
No initial velocities read in
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.083 0.248- 71 1.89 83 1.89 67 1.89 65 1.90 29 3.09 13 3.09 17 3.09 49 3.09
21 3.09 5 3.09 20 3.09 4 3.09 8 3.09 7 3.09 19 3.09 3 3.09
2 0.125 0.417 0.748- 72 1.89 92 1.89 76 1.89 66 1.90 22 3.09 30 3.09 6 3.09 14 3.09
18 3.09 50 3.09 27 3.09 11 3.09 7 3.09 8 3.09 28 3.09 12 3.09
3 1.000 1.000 0.998- 70 1.89 122 1.89 74 1.89 67 1.90 63 3.09 15 3.09 55 3.09 7 3.09
51 3.09 19 3.09 58 3.09 10 3.09 6 3.09 13 3.09 49 3.09 1 3.09
4 1.000 0.000 0.498- 77 1.89 113 1.89 65 1.89 68 1.90 56 3.09 8 3.09 64 3.09 16 3.09
52 3.09 20 3.09 49 3.09 1 3.09 13 3.09 6 3.09 58 3.09 10 3.09
5 1.000 0.333 0.248- 75 1.89 119 1.89 71 1.89 69 1.90 57 3.09 9 3.09 53 3.09 21 3.09
49 3.09 1 3.09 56 3.09 8 3.09 12 3.09 11 3.09 55 3.09 7 3.09
6 1.000 0.167 0.748- 68 1.89 120 1.89 72 1.89 70 1.90 50 3.09 58 3.09 2 3.09 10 3.09
54 3.09 22 3.09 55 3.09 7 3.09 3 3.09 4 3.09 56 3.09 8 3.09
7 0.125 0.250 0.998- 66 1.89 86 1.89 70 1.89 71 1.90 27 3.09 11 3.09 19 3.09 3 3.09
23 3.09 55 3.09 22 3.09 6 3.09 2 3.09 1 3.09 21 3.09 5 3.09
8 0.125 0.250 0.498- 65 1.89 85 1.89 69 1.89 72 1.90 20 3.09 4 3.09 28 3.09 12 3.09
24 3.09 56 3.09 21 3.09 5 3.09 1 3.09 2 3.09 22 3.09 6 3.09
9 0.125 0.583 0.248- 79 1.89 91 1.89 75 1.89 73 1.90 21 3.09 29 3.09 5 3.09 13 3.09
25 3.09 57 3.09 28 3.09 12 3.09 16 3.09 15 3.09 27 3.09 11 3.09
10 0.125 0.917 0.748- 80 1.89 84 1.89 68 1.89 74 1.90 22 3.09 30 3.09 6 3.09 14 3.09
26 3.09 58 3.09 19 3.09 3 3.09 15 3.09 16 3.09 20 3.09 4 3.09
11 1.000 0.500 0.998- 78 1.89 114 1.89 66 1.89 75 1.90 55 3.09 63 3.09 7 3.09 15 3.09
59 3.09 27 3.09 50 3.09 2 3.09 14 3.09 5 3.09 57 3.09 9 3.09
12 1.000 0.500 0.498- 69 1.89 121 1.89 73 1.89 76 1.90 56 3.09 64 3.09 8 3.09 16 3.09
60 3.09 28 3.09 57 3.09 9 3.09 5 3.09 14 3.09 50 3.09 2 3.09
13 1.000 0.833 0.248- 67 1.89 127 1.89 79 1.89 77 1.90 49 3.09 1 3.09 57 3.09 9 3.09
61 3.09 29 3.09 64 3.09 16 3.09 4 3.09 3 3.09 63 3.09 15 3.09
14 1.000 0.667 0.748- 76 1.89 128 1.89 80 1.89 78 1.90 50 3.09 58 3.09 2 3.09 10 3.09
62 3.09 30 3.09 63 3.09 15 3.09 11 3.09 12 3.09 64 3.09 16 3.09
15 0.125 0.750 0.998- 74 1.89 94 1.89 78 1.89 79 1.90 19 3.09 3 3.09 27 3.09 11 3.09
31 3.09 63 3.09 30 3.09 14 3.09 10 3.09 9 3.09 29 3.09 13 3.09
16 0.125 0.750 0.498- 73 1.89 93 1.89 77 1.89 80 1.90 28 3.09 12 3.09 20 3.09 4 3.09
32 3.09 64 3.09 29 3.09 13 3.09 9 3.09 10 3.09 30 3.09 14 3.09
17 0.375 0.083 0.248- 87 1.89 83 1.89 99 1.89 81 1.90 29 3.09 45 3.09 33 3.09 1 3.09
37 3.09 21 3.09 20 3.09 36 3.09 24 3.09 23 3.09 35 3.09 19 3.09
18 0.375 0.417 0.748- 88 1.89 92 1.89 108 1.89 82 1.90 22 3.09 30 3.09 38 3.09 46 3.09
2 3.09 34 3.09 43 3.09 27 3.09 23 3.09 24 3.09 44 3.09 28 3.09
19 0.250 1.000 0.998- 86 1.89 74 1.89 90 1.89 83 1.90 15 3.09 31 3.09 23 3.09 7 3.09
35 3.09 3 3.09 10 3.09 26 3.09 22 3.09 29 3.09 1 3.09 17 3.09
20 0.250 0.000 0.498- 93 1.89 81 1.89 65 1.89 84 1.90 8 3.09 24 3.09 16 3.09 32 3.09
36 3.09 4 3.09 17 3.09 1 3.09 29 3.09 22 3.09 26 3.09 10 3.09
21 0.250 0.333 0.248- 91 1.89 87 1.89 71 1.89 85 1.90 9 3.09 25 3.09 37 3.09 5 3.09
1 3.09 17 3.09 8 3.09 24 3.09 28 3.09 27 3.09 23 3.09 7 3.09
22 0.250 0.167 0.748- 84 1.89 72 1.89 88 1.89 86 1.90 2 3.09 10 3.09 18 3.09 26 3.09
38 3.09 6 3.09 7 3.09 23 3.09 19 3.09 20 3.09 8 3.09 24 3.09
23 0.375 0.250 0.998- 82 1.89 86 1.89 102 1.89 87 1.90 27 3.09 43 3.09 35 3.09 19 3.09
39 3.09 7 3.09 22 3.09 38 3.09 18 3.09 17 3.09 37 3.09 21 3.09
24 0.375 0.250 0.498- 81 1.89 85 1.89 101 1.89 88 1.90 20 3.09 36 3.09 28 3.09 44 3.09
40 3.09 8 3.09 21 3.09 37 3.09 17 3.09 18 3.09 22 3.09 38 3.09
25 0.375 0.583 0.248- 95 1.89 91 1.89 107 1.89 89 1.90 21 3.09 29 3.09 37 3.09 45 3.09
41 3.09 9 3.09 44 3.09 28 3.09 32 3.09 31 3.09 27 3.09 43 3.09
26 0.375 0.917 0.748- 96 1.89 84 1.89 100 1.89 90 1.90 22 3.09 30 3.09 38 3.09 46 3.09
42 3.09 10 3.09 35 3.09 19 3.09 31 3.09 32 3.09 36 3.09 20 3.09
27 0.250 0.500 0.998- 94 1.89 82 1.89 66 1.89 91 1.90 7 3.09 15 3.09 23 3.09 31 3.09
43 3.09 11 3.09 18 3.09 2 3.09 30 3.09 21 3.09 25 3.09 9 3.09
28 0.250 0.500 0.498- 85 1.89 73 1.89 89 1.89 92 1.90 8 3.09 16 3.09 24 3.09 32 3.09
44 3.09 12 3.09 9 3.09 25 3.09 21 3.09 30 3.09 2 3.09 18 3.09
29 0.250 0.833 0.248- 83 1.89 79 1.89 95 1.89 93 1.90 1 3.09 17 3.09 9 3.09 25 3.09
45 3.09 13 3.09 32 3.09 16 3.09 20 3.09 19 3.09 15 3.09 31 3.09
30 0.250 0.667 0.748- 92 1.89 80 1.89 96 1.89 94 1.90 2 3.09 10 3.09 18 3.09 26 3.09
46 3.09 14 3.09 31 3.09 15 3.09 27 3.09 28 3.09 32 3.09 16 3.09
31 0.375 0.750 0.998- 90 1.89 94 1.89 110 1.89 95 1.90 19 3.09 35 3.09 27 3.09 43 3.09
15 3.09 47 3.09 46 3.09 30 3.09 26 3.09 25 3.09 29 3.09 45 3.09
32 0.375 0.750 0.498- 89 1.89 93 1.89 109 1.89 96 1.90 28 3.09 44 3.09 36 3.09 20 3.09
16 3.09 48 3.09 45 3.09 29 3.09 25 3.09 26 3.09 46 3.09 30 3.09
33 0.625 0.083 0.248- 103 1.89 99 1.89 115 1.89 97 1.90 45 3.09 61 3.09 49 3.09 17 3.09
53 3.09 37 3.09 36 3.09 52 3.09 40 3.09 39 3.09 51 3.09 35 3.09
34 0.625 0.417 0.748- 104 1.89 108 1.89 124 1.89 98 1.90 38 3.09 46 3.09 54 3.09 62 3.09
18 3.09 50 3.09 59 3.09 43 3.09 39 3.09 40 3.09 60 3.09 44 3.09
35 0.500 1.000 0.998- 102 1.89 90 1.89 106 1.89 99 1.90 31 3.09 47 3.09 39 3.09 23 3.09
19 3.09 51 3.09 26 3.09 42 3.09 38 3.09 45 3.09 17 3.09 33 3.09
36 0.500 0.000 0.498- 109 1.89 97 1.89 81 1.89 100 1.90 24 3.09 40 3.09 32 3.09 48 3.09
20 3.09 52 3.09 33 3.09 17 3.09 45 3.09 38 3.09 42 3.09 26 3.09
37 0.500 0.333 0.248- 107 1.89 103 1.89 87 1.89 101 1.90 25 3.09 41 3.09 21 3.09 53 3.09
17 3.09 33 3.09 24 3.09 40 3.09 44 3.09 43 3.09 39 3.09 23 3.09
38 0.500 0.167 0.748- 100 1.89 88 1.89 104 1.89 102 1.90 18 3.09 26 3.09 34 3.09 42 3.09
22 3.09 54 3.09 23 3.09 39 3.09 35 3.09 36 3.09 24 3.09 40 3.09
39 0.625 0.250 0.998- 98 1.89 102 1.89 118 1.89 103 1.90 43 3.09 59 3.09 51 3.09 35 3.09
55 3.09 23 3.09 38 3.09 54 3.09 34 3.09 33 3.09 53 3.09 37 3.09
40 0.625 0.250 0.498- 97 1.89 101 1.89 117 1.89 104 1.90 36 3.09 52 3.09 44 3.09 60 3.09
56 3.09 24 3.09 37 3.09 53 3.09 33 3.09 34 3.09 38 3.09 54 3.09
41 0.625 0.583 0.248- 111 1.89 107 1.89 123 1.89 105 1.90 37 3.09 45 3.09 53 3.09 61 3.09
57 3.09 25 3.09 60 3.09 44 3.09 48 3.09 47 3.09 43 3.09 59 3.09
42 0.625 0.917 0.748- 112 1.89 100 1.89 116 1.89 106 1.90 38 3.09 46 3.09 54 3.09 62 3.09
58 3.09 26 3.09 51 3.09 35 3.09 47 3.09 48 3.09 52 3.09 36 3.09
43 0.500 0.500 0.998- 110 1.89 98 1.89 82 1.89 107 1.90 23 3.09 31 3.09 39 3.09 47 3.09
27 3.09 59 3.09 34 3.09 18 3.09 46 3.09 37 3.09 41 3.09 25 3.09
44 0.500 0.500 0.498- 101 1.89 89 1.89 105 1.89 108 1.90 24 3.09 32 3.09 40 3.09 48 3.09
28 3.09 60 3.09 25 3.09 41 3.09 37 3.09 46 3.09 18 3.09 34 3.09
45 0.500 0.833 0.248- 99 1.89 95 1.89 111 1.89 109 1.90 17 3.09 33 3.09 25 3.09 41 3.09
29 3.09 61 3.09 48 3.09 32 3.09 36 3.09 35 3.09 31 3.09 47 3.09
46 0.500 0.667 0.748- 108 1.89 96 1.89 112 1.89 110 1.90 18 3.09 26 3.09 34 3.09 42 3.09
30 3.09 62 3.09 47 3.09 31 3.09 43 3.09 44 3.09 48 3.09 32 3.09
47 0.625 0.750 0.998- 106 1.89 110 1.89 126 1.89 111 1.90 35 3.09 51 3.09 43 3.09 59 3.09
31 3.09 63 3.09 62 3.09 46 3.09 42 3.09 41 3.09 45 3.09 61 3.09
48 0.625 0.750 0.498- 105 1.89 109 1.89 125 1.89 112 1.90 44 3.09 60 3.09 52 3.09 36 3.09
32 3.09 64 3.09 61 3.09 45 3.09 41 3.09 42 3.09 62 3.09 46 3.09
49 0.875 0.083 0.248- 119 1.89 67 1.89 115 1.89 113 1.90 13 3.09 61 3.09 33 3.09 1 3.09
5 3.09 53 3.09 4 3.09 52 3.09 56 3.09 55 3.09 3 3.09 51 3.09
50 0.875 0.417 0.748- 120 1.89 76 1.89 124 1.89 114 1.90 6 3.09 14 3.09 54 3.09 62 3.09
2 3.09 34 3.09 11 3.09 59 3.09 55 3.09 56 3.09 12 3.09 60 3.09
51 0.750 1.000 0.998- 118 1.89 106 1.89 122 1.89 115 1.90 47 3.09 63 3.09 55 3.09 39 3.09
3 3.09 35 3.09 58 3.09 42 3.09 54 3.09 61 3.09 49 3.09 33 3.09
52 0.750 0.000 0.498- 125 1.89 113 1.89 97 1.89 116 1.90 40 3.09 56 3.09 48 3.09 64 3.09
4 3.09 36 3.09 33 3.09 49 3.09 61 3.09 54 3.09 42 3.09 58 3.09
53 0.750 0.333 0.248- 123 1.89 119 1.89 103 1.89 117 1.90 41 3.09 57 3.09 5 3.09 37 3.09
49 3.09 33 3.09 56 3.09 40 3.09 60 3.09 59 3.09 39 3.09 55 3.09
54 0.750 0.167 0.748- 116 1.89 104 1.89 120 1.89 118 1.90 34 3.09 42 3.09 50 3.09 58 3.09
6 3.09 38 3.09 55 3.09 39 3.09 51 3.09 52 3.09 56 3.09 40 3.09
55 0.875 0.250 0.998- 114 1.89 70 1.89 118 1.89 119 1.90 11 3.09 59 3.09 3 3.09 51 3.09
7 3.09 39 3.09 6 3.09 54 3.09 50 3.09 49 3.09 5 3.09 53 3.09
56 0.875 0.250 0.498- 113 1.89 69 1.89 117 1.89 120 1.90 4 3.09 52 3.09 12 3.09 60 3.09
8 3.09 40 3.09 5 3.09 53 3.09 49 3.09 50 3.09 6 3.09 54 3.09
57 0.875 0.583 0.248- 127 1.89 75 1.89 123 1.89 121 1.90 5 3.09 13 3.09 53 3.09 61 3.09
9 3.09 41 3.09 12 3.09 60 3.09 64 3.09 63 3.09 11 3.09 59 3.09
58 0.875 0.917 0.748- 128 1.89 68 1.89 116 1.89 122 1.90 6 3.09 14 3.09 54 3.09 62 3.09
10 3.09 42 3.09 3 3.09 51 3.09 63 3.09 64 3.09 4 3.09 52 3.09
59 0.750 0.500 0.998- 126 1.89 114 1.89 98 1.89 123 1.90 39 3.09 47 3.09 55 3.09 63 3.09
11 3.09 43 3.09 34 3.09 50 3.09 62 3.09 53 3.09 41 3.09 57 3.09
60 0.750 0.500 0.498- 117 1.89 105 1.89 121 1.89 124 1.90 40 3.09 48 3.09 56 3.09 64 3.09
12 3.09 44 3.09 57 3.09 41 3.09 53 3.09 62 3.09 50 3.09 34 3.09
61 0.750 0.833 0.248- 115 1.89 111 1.89 127 1.89 125 1.90 33 3.09 49 3.09 41 3.09 57 3.09
13 3.09 45 3.09 48 3.09 64 3.09 52 3.09 51 3.09 63 3.09 47 3.09
62 0.750 0.667 0.748- 124 1.89 112 1.89 128 1.89 126 1.90 34 3.09 42 3.09 50 3.09 58 3.09
14 3.09 46 3.09 47 3.09 63 3.09 59 3.09 60 3.09 48 3.09 64 3.09
63 0.875 0.750 0.998- 122 1.89 78 1.89 126 1.89 127 1.90 3 3.09 51 3.09 11 3.09 59 3.09
15 3.09 47 3.09 14 3.09 62 3.09 58 3.09 57 3.09 13 3.09 61 3.09
64 0.875 0.750 0.498- 121 1.89 77 1.89 125 1.89 128 1.90 12 3.09 60 3.09 4 3.09 52 3.09
16 3.09 48 3.09 13 3.09 61 3.09 57 3.09 58 3.09 14 3.09 62 3.09
65 0.125 0.083 0.436- 8 1.89 20 1.89 4 1.89 1 1.90
66 0.125 0.417 0.936- 7 1.89 27 1.89 11 1.89 2 1.90
67 1.000 1.000 0.185- 13 1.89 49 1.89 1 1.89 3 1.90
68 1.000 0.000 0.685- 6 1.89 58 1.89 10 1.89 4 1.90
69 1.000 0.333 0.436- 12 1.89 56 1.89 8 1.89 5 1.90
70 1.000 0.167 0.936- 3 1.89 55 1.89 7 1.89 6 1.90
71 0.125 0.250 0.185- 1 1.89 21 1.89 5 1.89 7 1.90
72 0.125 0.250 0.685- 2 1.89 22 1.89 6 1.89 8 1.90
73 0.125 0.583 0.436- 16 1.89 28 1.89 12 1.89 9 1.90
74 0.125 0.917 0.936- 15 1.89 19 1.89 3 1.89 10 1.90
75 1.000 0.500 0.185- 5 1.89 57 1.89 9 1.89 11 1.90
76 1.000 0.500 0.685- 14 1.89 50 1.89 2 1.89 12 1.90
77 1.000 0.833 0.436- 4 1.89 64 1.89 16 1.89 13 1.90
78 1.000 0.667 0.936- 11 1.89 63 1.89 15 1.89 14 1.90
79 0.125 0.750 0.185- 9 1.89 29 1.89 13 1.89 15 1.90
80 0.125 0.750 0.685- 10 1.89 30 1.89 14 1.89 16 1.90
81 0.375 0.083 0.436- 24 1.89 20 1.89 36 1.89 17 1.90
82 0.375 0.417 0.936- 23 1.89 27 1.89 43 1.89 18 1.90
83 0.250 1.000 0.185- 29 1.89 17 1.89 1 1.89 19 1.90
84 0.250 0.000 0.685- 22 1.89 10 1.89 26 1.89 20 1.90
85 0.250 0.333 0.436- 28 1.89 24 1.89 8 1.89 21 1.90
86 0.250 0.167 0.936- 19 1.89 7 1.89 23 1.89 22 1.90
87 0.375 0.250 0.185- 17 1.89 21 1.89 37 1.89 23 1.90
88 0.375 0.250 0.685- 18 1.89 22 1.89 38 1.89 24 1.90
89 0.375 0.583 0.436- 32 1.89 28 1.89 44 1.89 25 1.90
90 0.375 0.917 0.936- 31 1.89 19 1.89 35 1.89 26 1.90
91 0.250 0.500 0.185- 21 1.89 9 1.89 25 1.89 27 1.90
92 0.250 0.500 0.685- 30 1.89 18 1.89 2 1.89 28 1.90
93 0.250 0.833 0.436- 20 1.89 16 1.89 32 1.89 29 1.90
94 0.250 0.667 0.936- 27 1.89 15 1.89 31 1.89 30 1.90
95 0.375 0.750 0.185- 25 1.89 29 1.89 45 1.89 31 1.90
96 0.375 0.750 0.685- 26 1.89 30 1.89 46 1.89 32 1.90
97 0.625 0.083 0.436- 40 1.89 36 1.89 52 1.89 33 1.90
98 0.625 0.417 0.936- 39 1.89 43 1.89 59 1.89 34 1.90
99 0.500 1.000 0.185- 45 1.89 33 1.89 17 1.89 35 1.90
100 0.500 0.000 0.685- 38 1.89 26 1.89 42 1.89 36 1.90
101 0.500 0.333 0.436- 44 1.89 40 1.89 24 1.89 37 1.90
102 0.500 0.167 0.936- 35 1.89 23 1.89 39 1.89 38 1.90
103 0.625 0.250 0.185- 33 1.89 37 1.89 53 1.89 39 1.90
104 0.625 0.250 0.685- 34 1.89 38 1.89 54 1.89 40 1.90
105 0.625 0.583 0.436- 48 1.89 44 1.89 60 1.89 41 1.90
106 0.625 0.917 0.936- 47 1.89 35 1.89 51 1.89 42 1.90
107 0.500 0.500 0.185- 37 1.89 25 1.89 41 1.89 43 1.90
108 0.500 0.500 0.685- 46 1.89 34 1.89 18 1.89 44 1.90
109 0.500 0.833 0.436- 36 1.89 32 1.89 48 1.89 45 1.90
110 0.500 0.667 0.936- 43 1.89 31 1.89 47 1.89 46 1.90
111 0.625 0.750 0.185- 41 1.89 45 1.89 61 1.89 47 1.90
112 0.625 0.750 0.685- 42 1.89 46 1.89 62 1.89 48 1.90
113 0.875 0.083 0.436- 56 1.89 4 1.89 52 1.89 49 1.90
114 0.875 0.417 0.936- 55 1.89 11 1.89 59 1.89 50 1.90
115 0.750 1.000 0.185- 61 1.89 49 1.89 33 1.89 51 1.90
116 0.750 0.000 0.685- 54 1.89 42 1.89 58 1.89 52 1.90
117 0.750 0.333 0.436- 60 1.89 56 1.89 40 1.89 53 1.90
118 0.750 0.167 0.936- 51 1.89 39 1.89 55 1.89 54 1.90
119 0.875 0.250 0.185- 49 1.89 5 1.89 53 1.89 55 1.90
120 0.875 0.250 0.685- 50 1.89 6 1.89 54 1.89 56 1.90
121 0.875 0.583 0.436- 64 1.89 12 1.89 60 1.89 57 1.90
122 0.875 0.917 0.936- 63 1.89 3 1.89 51 1.89 58 1.90
123 0.750 0.500 0.185- 53 1.89 41 1.89 57 1.89 59 1.90
124 0.750 0.500 0.685- 62 1.89 50 1.89 34 1.89 60 1.90
125 0.750 0.833 0.436- 52 1.89 48 1.89 64 1.89 61 1.90
126 0.750 0.667 0.936- 59 1.89 47 1.89 63 1.89 62 1.90
127 0.875 0.750 0.185- 57 1.89 13 1.89 61 1.89 63 1.90
128 0.875 0.750 0.685- 58 1.89 14 1.89 62 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 0.083333500 0.247927000
0.125000000 0.416666000 0.747927000
1.000000000 0.999998956 0.997869670
1.000000000 0.000001044 0.497870000
1.000000000 0.333334000 0.247927000
1.000000000 0.166666000 0.747927000
0.125000000 0.249999000 0.997869670
0.125000000 0.250001000 0.497870000
0.125000000 0.583334000 0.247927000
0.125000000 0.916666000 0.747927000
1.000000000 0.499999000 0.997869670
1.000000000 0.500001000 0.497870000
1.000000000 0.833334000 0.247927000
1.000000000 0.666666000 0.747927000
0.125000000 0.749999000 0.997869670
0.125000000 0.750001000 0.497870000
0.375000000 0.083333500 0.247927000
0.375000000 0.416666000 0.747927000
0.250000000 0.999998956 0.997869670
0.250000000 0.000001044 0.497870000
0.250000000 0.333334000 0.247927000
0.250000000 0.166666000 0.747927000
0.375000000 0.249999000 0.997869670
0.375000000 0.250001000 0.497870000
0.375000000 0.583334000 0.247927000
0.375000000 0.916666000 0.747927000
0.250000000 0.499999000 0.997869670
0.250000000 0.500001000 0.497870000
0.250000000 0.833334000 0.247927000
0.250000000 0.666666000 0.747927000
0.375000000 0.749999000 0.997869670
0.375000000 0.750001000 0.497870000
0.625000000 0.083333500 0.247927000
0.625000000 0.416666000 0.747927000
0.500000000 0.999998956 0.997869670
0.500000000 0.000001044 0.497870000
0.500000000 0.333334000 0.247927000
0.500000000 0.166666000 0.747927000
0.625000000 0.249999000 0.997869670
0.625000000 0.250001000 0.497870000
0.625000000 0.583334000 0.247927000
0.625000000 0.916666000 0.747927000
0.500000000 0.499999000 0.997869670
0.500000000 0.500001000 0.497870000
0.500000000 0.833334000 0.247927000
0.500000000 0.666666000 0.747927000
0.625000000 0.749999000 0.997869670
0.625000000 0.750001000 0.497870000
0.875000000 0.083333500 0.247927000
0.875000000 0.416666000 0.747927000
0.750000000 0.999998956 0.997869670
0.750000000 0.000001044 0.497870000
0.750000000 0.333334000 0.247927000
0.750000000 0.166666000 0.747927000
0.875000000 0.249999000 0.997869670
0.875000000 0.250001000 0.497870000
0.875000000 0.583334000 0.247927000
0.875000000 0.916666000 0.747927000
0.750000000 0.499999000 0.997869670
0.750000000 0.500001000 0.497870000
0.750000000 0.833334000 0.247927000
0.750000000 0.666666000 0.747927000
0.875000000 0.749999000 0.997869670
0.875000000 0.750001000 0.497870000
0.125000000 0.083334600 0.435963000
0.125000000 0.416665000 0.935963000
1.000000000 0.999999941 0.185318000
1.000000000 0.000000059 0.685318000
1.000000000 0.333335000 0.435963000
1.000000000 0.166665000 0.935963000
0.125000000 0.250000000 0.185318000
0.125000000 0.250000000 0.685318000
0.125000000 0.583335000 0.435963000
0.125000000 0.916665000 0.935963000
1.000000000 0.500000000 0.185318000
1.000000000 0.500000000 0.685318000
1.000000000 0.833335000 0.435963000
1.000000000 0.666665000 0.935963000
0.125000000 0.750000000 0.185318000
0.125000000 0.750000000 0.685318000
0.375000000 0.083334600 0.435963000
0.375000000 0.416665000 0.935963000
0.250000000 0.999999941 0.185318000
0.250000000 0.000000059 0.685318000
0.250000000 0.333335000 0.435963000
0.250000000 0.166665000 0.935963000
0.375000000 0.250000000 0.185318000
0.375000000 0.250000000 0.685318000
0.375000000 0.583335000 0.435963000
0.375000000 0.916665000 0.935963000
0.250000000 0.500000000 0.185318000
0.250000000 0.500000000 0.685318000
0.250000000 0.833335000 0.435963000
0.250000000 0.666665000 0.935963000
0.375000000 0.750000000 0.185318000
0.375000000 0.750000000 0.685318000
0.625000000 0.083334600 0.435963000
0.625000000 0.416665000 0.935963000
0.500000000 0.999999941 0.185318000
0.500000000 0.000000059 0.685318000
0.500000000 0.333335000 0.435963000
0.500000000 0.166665000 0.935963000
0.625000000 0.250000000 0.185318000
0.625000000 0.250000000 0.685318000
0.625000000 0.583335000 0.435963000
0.625000000 0.916665000 0.935963000
0.500000000 0.500000000 0.185318000
0.500000000 0.500000000 0.685318000
0.500000000 0.833335000 0.435963000
0.500000000 0.666665000 0.935963000
0.625000000 0.750000000 0.185318000
0.625000000 0.750000000 0.685318000
0.875000000 0.083334600 0.435963000
0.875000000 0.416665000 0.935963000
0.750000000 0.999999941 0.185318000
0.750000000 0.000000059 0.685318000
0.750000000 0.333335000 0.435963000
0.750000000 0.166665000 0.935963000
0.875000000 0.250000000 0.185318000
0.875000000 0.250000000 0.685318000
0.875000000 0.583335000 0.435963000
0.875000000 0.916665000 0.935963000
0.750000000 0.500000000 0.185318000
0.750000000 0.500000000 0.685318000
0.750000000 0.833335000 0.435963000
0.750000000 0.666665000 0.935963000
0.875000000 0.750000000 0.185318000
0.875000000 0.750000000 0.685318000
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= 321
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 = 0.78E-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 65
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 0.08333350 0.24792700
0.12500000 0.41666600 0.74792700
1.00000000 0.99999896 0.99786967
1.00000000 0.00000104 0.49787000
1.00000000 0.33333400 0.24792700
1.00000000 0.16666600 0.74792700
0.12500000 0.24999900 0.99786967
0.12500000 0.25000100 0.49787000
0.12500000 0.58333400 0.24792700
0.12500000 0.91666600 0.74792700
1.00000000 0.49999900 0.99786967
1.00000000 0.50000100 0.49787000
1.00000000 0.83333400 0.24792700
1.00000000 0.66666600 0.74792700
0.12500000 0.74999900 0.99786967
0.12500000 0.75000100 0.49787000
0.37500000 0.08333350 0.24792700
0.37500000 0.41666600 0.74792700
0.25000000 0.99999896 0.99786967
0.25000000 0.00000104 0.49787000
0.25000000 0.33333400 0.24792700
0.25000000 0.16666600 0.74792700
0.37500000 0.24999900 0.99786967
0.37500000 0.25000100 0.49787000
0.37500000 0.58333400 0.24792700
0.37500000 0.91666600 0.74792700
0.25000000 0.49999900 0.99786967
0.25000000 0.50000100 0.49787000
0.25000000 0.83333400 0.24792700
0.25000000 0.66666600 0.74792700
0.37500000 0.74999900 0.99786967
0.37500000 0.75000100 0.49787000
0.62500000 0.08333350 0.24792700
0.62500000 0.41666600 0.74792700
0.50000000 0.99999896 0.99786967
0.50000000 0.00000104 0.49787000
0.50000000 0.33333400 0.24792700
0.50000000 0.16666600 0.74792700
0.62500000 0.24999900 0.99786967
0.62500000 0.25000100 0.49787000
0.62500000 0.58333400 0.24792700
0.62500000 0.91666600 0.74792700
0.50000000 0.49999900 0.99786967
0.50000000 0.50000100 0.49787000
0.50000000 0.83333400 0.24792700
0.50000000 0.66666600 0.74792700
0.62500000 0.74999900 0.99786967
0.62500000 0.75000100 0.49787000
0.87500000 0.08333350 0.24792700
0.87500000 0.41666600 0.74792700
0.75000000 0.99999896 0.99786967
0.75000000 0.00000104 0.49787000
0.75000000 0.33333400 0.24792700
0.75000000 0.16666600 0.74792700
0.87500000 0.24999900 0.99786967
0.87500000 0.25000100 0.49787000
0.87500000 0.58333400 0.24792700
0.87500000 0.91666600 0.74792700
0.75000000 0.49999900 0.99786967
0.75000000 0.50000100 0.49787000
0.75000000 0.83333400 0.24792700
0.75000000 0.66666600 0.74792700
0.87500000 0.74999900 0.99786967
0.87500000 0.75000100 0.49787000
0.12500000 0.08333460 0.43596300
0.12500000 0.41666500 0.93596300
1.00000000 0.99999994 0.18531800
1.00000000 0.00000006 0.68531800
1.00000000 0.33333500 0.43596300
1.00000000 0.16666500 0.93596300
0.12500000 0.25000000 0.18531800
0.12500000 0.25000000 0.68531800
0.12500000 0.58333500 0.43596300
0.12500000 0.91666500 0.93596300
1.00000000 0.50000000 0.18531800
1.00000000 0.50000000 0.68531800
1.00000000 0.83333500 0.43596300
1.00000000 0.66666500 0.93596300
0.12500000 0.75000000 0.18531800
0.12500000 0.75000000 0.68531800
0.37500000 0.08333460 0.43596300
0.37500000 0.41666500 0.93596300
0.25000000 0.99999994 0.18531800
0.25000000 0.00000006 0.68531800
0.25000000 0.33333500 0.43596300
0.25000000 0.16666500 0.93596300
0.37500000 0.25000000 0.18531800
0.37500000 0.25000000 0.68531800
0.37500000 0.58333500 0.43596300
0.37500000 0.91666500 0.93596300
0.25000000 0.50000000 0.18531800
0.25000000 0.50000000 0.68531800
0.25000000 0.83333500 0.43596300
0.25000000 0.66666500 0.93596300
0.37500000 0.75000000 0.18531800
0.37500000 0.75000000 0.68531800
0.62500000 0.08333460 0.43596300
0.62500000 0.41666500 0.93596300
0.50000000 0.99999994 0.18531800
0.50000000 0.00000006 0.68531800
0.50000000 0.33333500 0.43596300
0.50000000 0.16666500 0.93596300
0.62500000 0.25000000 0.18531800
0.62500000 0.25000000 0.68531800
0.62500000 0.58333500 0.43596300
0.62500000 0.91666500 0.93596300
0.50000000 0.50000000 0.18531800
0.50000000 0.50000000 0.68531800
0.50000000 0.83333500 0.43596300
0.50000000 0.66666500 0.93596300
0.62500000 0.75000000 0.18531800
0.62500000 0.75000000 0.68531800
0.87500000 0.08333460 0.43596300
0.87500000 0.41666500 0.93596300
0.75000000 0.99999994 0.18531800
0.75000000 0.00000006 0.68531800
0.75000000 0.33333500 0.43596300
0.75000000 0.16666500 0.93596300
0.87500000 0.25000000 0.18531800
0.87500000 0.25000000 0.68531800
0.87500000 0.58333500 0.43596300
0.87500000 0.91666500 0.93596300
0.75000000 0.50000000 0.18531800
0.75000000 0.50000000 0.68531800
0.75000000 0.83333500 0.43596300
0.75000000 0.66666500 0.93596300
0.87500000 0.75000000 0.18531800
0.87500000 0.75000000 0.68531800
position of ions in cartesian coordinates (Angst):
1.54402500 0.89144345 2.50649238
1.54402500 4.45720120 7.56139238
12.35220000 10.69728883 10.08826279
12.35220000 0.00001117 5.03336613
12.35220000 3.56577380 2.50649238
12.35220000 1.78287620 7.56139238
1.54402500 2.67431430 10.08826279
1.54402500 2.67433570 5.03336613
1.54402500 6.24009880 2.50649238
1.54402500 9.80585120 7.56139238
12.35220000 5.34863930 10.08826279
12.35220000 5.34866070 5.03336613
12.35220000 8.91442380 2.50649238
12.35220000 7.13152620 7.56139238
1.54402500 8.02296430 10.08826279
1.54402500 8.02298570 5.03336613
4.63207500 0.89144345 2.50649238
4.63207500 4.45720120 7.56139238
3.08805000 10.69728883 10.08826279
3.08805000 0.00001117 5.03336613
3.08805000 3.56577380 2.50649238
3.08805000 1.78287620 7.56139238
4.63207500 2.67431430 10.08826279
4.63207500 2.67433570 5.03336613
4.63207500 6.24009880 2.50649238
4.63207500 9.80585120 7.56139238
3.08805000 5.34863930 10.08826279
3.08805000 5.34866070 5.03336613
3.08805000 8.91442380 2.50649238
3.08805000 7.13152620 7.56139238
4.63207500 8.02296430 10.08826279
4.63207500 8.02298570 5.03336613
7.72012500 0.89144345 2.50649238
7.72012500 4.45720120 7.56139238
6.17610000 10.69728883 10.08826279
6.17610000 0.00001117 5.03336613
6.17610000 3.56577380 2.50649238
6.17610000 1.78287620 7.56139238
7.72012500 2.67431430 10.08826279
7.72012500 2.67433570 5.03336613
7.72012500 6.24009880 2.50649238
7.72012500 9.80585120 7.56139238
6.17610000 5.34863930 10.08826279
6.17610000 5.34866070 5.03336613
6.17610000 8.91442380 2.50649238
6.17610000 7.13152620 7.56139238
7.72012500 8.02296430 10.08826279
7.72012500 8.02298570 5.03336613
10.80817500 0.89144345 2.50649238
10.80817500 4.45720120 7.56139238
9.26415000 10.69728883 10.08826279
9.26415000 0.00001117 5.03336613
9.26415000 3.56577380 2.50649238
9.26415000 1.78287620 7.56139238
10.80817500 2.67431430 10.08826279
10.80817500 2.67433570 5.03336613
10.80817500 6.24009880 2.50649238
10.80817500 9.80585120 7.56139238
9.26415000 5.34863930 10.08826279
9.26415000 5.34866070 5.03336613
9.26415000 8.91442380 2.50649238
9.26415000 7.13152620 7.56139238
10.80817500 8.02296430 10.08826279
10.80817500 8.02298570 5.03336613
1.54402500 0.89145522 4.40749874
1.54402500 4.45719050 9.46239874
12.35220000 10.69729936 1.87352792
12.35220000 0.00000064 6.92842792
12.35220000 3.56578450 4.40749874
12.35220000 1.78286550 9.46239874
1.54402500 2.67432500 1.87352792
1.54402500 2.67432500 6.92842792
1.54402500 6.24010950 4.40749874
1.54402500 9.80584050 9.46239874
12.35220000 5.34865000 1.87352792
12.35220000 5.34865000 6.92842792
12.35220000 8.91443450 4.40749874
12.35220000 7.13151550 9.46239874
1.54402500 8.02297500 1.87352792
1.54402500 8.02297500 6.92842792
4.63207500 0.89145522 4.40749874
4.63207500 4.45719050 9.46239874
3.08805000 10.69729936 1.87352792
3.08805000 0.00000064 6.92842792
3.08805000 3.56578450 4.40749874
3.08805000 1.78286550 9.46239874
4.63207500 2.67432500 1.87352792
4.63207500 2.67432500 6.92842792
4.63207500 6.24010950 4.40749874
4.63207500 9.80584050 9.46239874
3.08805000 5.34865000 1.87352792
3.08805000 5.34865000 6.92842792
3.08805000 8.91443450 4.40749874
3.08805000 7.13151550 9.46239874
4.63207500 8.02297500 1.87352792
4.63207500 8.02297500 6.92842792
7.72012500 0.89145522 4.40749874
7.72012500 4.45719050 9.46239874
6.17610000 10.69729936 1.87352792
6.17610000 0.00000064 6.92842792
6.17610000 3.56578450 4.40749874
6.17610000 1.78286550 9.46239874
7.72012500 2.67432500 1.87352792
7.72012500 2.67432500 6.92842792
7.72012500 6.24010950 4.40749874
7.72012500 9.80584050 9.46239874
6.17610000 5.34865000 1.87352792
6.17610000 5.34865000 6.92842792
6.17610000 8.91443450 4.40749874
6.17610000 7.13151550 9.46239874
7.72012500 8.02297500 1.87352792
7.72012500 8.02297500 6.92842792
10.80817500 0.89145522 4.40749874
10.80817500 4.45719050 9.46239874
9.26415000 10.69729936 1.87352792
9.26415000 0.00000064 6.92842792
9.26415000 3.56578450 4.40749874
9.26415000 1.78286550 9.46239874
10.80817500 2.67432500 1.87352792
10.80817500 2.67432500 6.92842792
10.80817500 6.24010950 4.40749874
10.80817500 9.80584050 9.46239874
9.26415000 5.34865000 1.87352792
9.26415000 5.34865000 6.92842792
9.26415000 8.91443450 4.40749874
9.26415000 7.13151550 9.46239874
10.80817500 8.02297500 1.87352792
10.80817500 8.02297500 6.92842792
--------------------------------------------------------------------------------------------------------
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 2261005. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 93308. kBytes
fftplans : 113644. kBytes
grid : 202836. kBytes
one-center: 393. kBytes
wavefun : 1820824. kBytes
INWAV: cpu time 0.7661: real time 0.7665
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 9981 (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 0.0909: real time 0.0909
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0680: real time 0.0681
SETDIJ: cpu time 0.1184: real time 0.1185
EDDAV: cpu time 17.0858: real time 17.1080
DOS: cpu time 0.0061: real time 0.0061
CHARGE: cpu time 0.7797: real time 0.7800
MIXING: cpu time 0.0423: real time 0.0424
--------------------------------------------
LOOP: cpu time 18.1003: real time 18.1231
eigenvalue-minimisations : 10477
total energy-change (2. order) :-0.9535640E+03 (-0.1192344E+03)
number of electron 511.9999967 magnetization
augmentation part -8.0574028 magnetization
Broyden mixing:
rms(total) = 0.23093E+01 rms(broyden)= 0.23091E+01
rms(prec ) = 0.23454E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35505266
-Hartree energ DENC = -2058.02701521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.00660439
PAW double counting = 86414.70098519 -85335.99789733
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1104.56856547
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.56401260 eV
energy without entropy = -953.56401260 energy(sigma->0) = -953.56401260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
POTLOK: cpu time 0.0496: real time 0.0496
SETDIJ: cpu time 0.1176: real time 0.1176
EDDAV: cpu time 16.9815: real time 17.0030
DOS: cpu time 0.0063: real time 0.0063
CHARGE: cpu time 0.7574: real time 0.7578
MIXING: cpu time 0.0355: real time 0.0355
--------------------------------------------
LOOP: cpu time 17.9480: real time 17.9699
eigenvalue-minimisations : 10606
total energy-change (2. order) :-0.1102118E+02 (-0.1220062E+02)
number of electron 511.9999966 magnetization
augmentation part -7.7958994 magnetization
Broyden mixing:
rms(total) = 0.17398E+01 rms(broyden)= 0.17398E+01
rms(prec ) = 0.17594E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9051
1.9051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35505266
-Hartree energ DENC = -2039.76741266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.73247146
PAW double counting = 81131.45179358 -80052.61674166
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1076.42995282
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.58519158 eV
energy without entropy = -964.58519158 energy(sigma->0) = -964.58519158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
POTLOK: cpu time 0.0497: real time 0.0497
SETDIJ: cpu time 0.1175: real time 0.1175
EDDAV: cpu time 16.8782: real time 16.8997
DOS: cpu time 0.0063: real time 0.0063
CHARGE: cpu time 0.7556: real time 0.7559
MIXING: cpu time 0.0365: real time 0.0365
--------------------------------------------
LOOP: cpu time 17.8438: real time 17.8656
eigenvalue-minimisations : 10526
total energy-change (2. order) : 0.3512605E+00 (-0.3749219E+00)
number of electron 511.9999967 magnetization
augmentation part -7.9162433 magnetization
Broyden mixing:
rms(total) = 0.47682E+00 rms(broyden)= 0.47682E+00
rms(prec ) = 0.47908E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7300
0.9773 2.4827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35505266
-Hartree energ DENC = -2064.05639401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.53528025
PAW double counting = 69957.70444434 -68879.34538281
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1099.74337633
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.23393103 eV
energy without entropy = -964.23393103 energy(sigma->0) = -964.23393103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
POTLOK: cpu time 0.0498: real time 0.0499
SETDIJ: cpu time 0.1174: real time 0.1175
EDDAV: cpu time 17.3314: real time 17.3536
DOS: cpu time 0.0063: real time 0.0063
CHARGE: cpu time 0.7570: real time 0.7573
MIXING: cpu time 0.0373: real time 0.0373
--------------------------------------------
LOOP: cpu time 18.2992: real time 18.3219
eigenvalue-minimisations : 10902
total energy-change (2. order) :-0.4440109E-01 (-0.4621619E-01)
number of electron 511.9999966 magnetization
augmentation part -7.9159882 magnetization
Broyden mixing:
rms(total) = 0.93142E-01 rms(broyden)= 0.93140E-01
rms(prec ) = 0.10721E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6347
2.4654 0.9687 1.4699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35505266
-Hartree energ DENC = -2062.23729790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.40163062
PAW double counting = 66085.38974916 -65007.18166773
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1098.16450885
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.27833213 eV
energy without entropy = -964.27833213 energy(sigma->0) = -964.27833213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
POTLOK: cpu time 0.0497: real time 0.0497
SETDIJ: cpu time 0.1173: real time 0.1174
EDDAV: cpu time 16.8362: real time 16.8576
DOS: cpu time 0.0063: real time 0.0063
CHARGE: cpu time 0.7546: real time 0.7550
MIXING: cpu time 0.0385: real time 0.0385
--------------------------------------------
LOOP: cpu time 17.8026: real time 17.8245
eigenvalue-minimisations : 10510
total energy-change (2. order) : 0.1995816E-01 (-0.8031066E-02)
number of electron 511.9999966 magnetization
augmentation part -7.8747007 magnetization
Broyden mixing:
rms(total) = 0.28925E-01 rms(broyden)= 0.28916E-01
rms(prec ) = 0.31197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5899
2.5416 0.9763 1.4209 1.4209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35505266
-Hartree energ DENC = -2057.12212939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.01147410
PAW double counting = 65932.01651371 -64853.79316521
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1093.44418794
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25837396 eV
energy without entropy = -964.25837396 energy(sigma->0) = -964.25837396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0497: real time 0.0498
SETDIJ: cpu time 0.1170: real time 0.1171
EDDAV: cpu time 16.6692: real time 16.6906
DOS: cpu time 0.0062: real time 0.0063
CHARGE: cpu time 0.7111: real time 0.7115
MIXING: cpu time 0.0373: real time 0.0373
--------------------------------------------
LOOP: cpu time 17.5906: real time 17.6125
eigenvalue-minimisations : 10374
total energy-change (2. order) :-0.8285657E-04 (-0.1050194E-02)
number of electron 511.9999966 magnetization
augmentation part -7.8810833 magnetization
Broyden mixing:
rms(total) = 0.89679E-02 rms(broyden)= 0.89665E-02
rms(prec ) = 0.98089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5474
2.5515 1.0168 1.5093 1.3296 1.3296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35505266
-Hartree energ DENC = -2058.38936926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10721933
PAW double counting = 65829.77388213 -64751.55421088
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.61927699
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25845682 eV
energy without entropy = -964.25845682 energy(sigma->0) = -964.25845682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0386: real time 0.0386
SETDIJ: cpu time 0.1174: real time 0.1174
EDDAV: cpu time 17.2121: real time 17.2340
DOS: cpu time 0.0062: real time 0.0062
CHARGE: cpu time 0.7111: real time 0.7114
MIXING: cpu time 0.0379: real time 0.0378
--------------------------------------------
LOOP: cpu time 18.1234: real time 18.1456
eigenvalue-minimisations : 10808
total energy-change (2. order) : 0.2429053E-04 (-0.1045346E-03)
number of electron 511.9999966 magnetization
augmentation part -7.8818895 magnetization
Broyden mixing:
rms(total) = 0.24767E-02 rms(broyden)= 0.24758E-02
rms(prec ) = 0.28355E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4751
2.5553 1.5835 1.5835 0.9442 1.0920 1.0920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35505266
-Hartree energ DENC = -2058.31801817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10365787
PAW double counting = 65846.83413621 -64768.61067381
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.54772050
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25843253 eV
energy without entropy = -964.25843253 energy(sigma->0) = -964.25843253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0385: real time 0.0385
SETDIJ: cpu time 0.1170: real time 0.1171
EDDAV: cpu time 16.9743: real time 16.9961
DOS: cpu time 0.0062: real time 0.0062
CHARGE: cpu time 0.7104: real time 0.7107
MIXING: cpu time 0.0386: real time 0.0386
--------------------------------------------
LOOP: cpu time 17.8849: real time 17.9072
eigenvalue-minimisations : 10615
total energy-change (2. order) : 0.2237525E-05 (-0.8858850E-05)
number of electron 511.9999966 magnetization
augmentation part -7.8816192 magnetization
Broyden mixing:
rms(total) = 0.14264E-02 rms(broyden)= 0.14264E-02
rms(prec ) = 0.15459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4369
2.5543 1.6811 1.6811 0.9949 0.9949 1.0761 1.0761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35505266
-Hartree energ DENC = -2058.28984368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10178862
PAW double counting = 65850.13439732 -64771.90999915
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.52048172
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25843029 eV
energy without entropy = -964.25843029 energy(sigma->0) = -964.25843029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0385: real time 0.0385
SETDIJ: cpu time 0.1173: real time 0.1173
EDDAV: cpu time 16.9213: real time 16.9433
DOS: cpu time 0.0062: real time 0.0062
CHARGE: cpu time 0.7092: real time 0.7095
MIXING: cpu time 0.0395: real time 0.0395
--------------------------------------------
LOOP: cpu time 17.8320: real time 17.8543
eigenvalue-minimisations : 10552
total energy-change (2. order) :-0.2629138E-06 (-0.2142599E-05)
number of electron 511.9999966 magnetization
augmentation part -7.8814365 magnetization
Broyden mixing:
rms(total) = 0.68579E-03 rms(broyden)= 0.68566E-03
rms(prec ) = 0.72469E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4427
2.5513 1.8702 1.8702 0.9571 1.1021 1.1021 1.0442 1.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35505266
-Hartree energ DENC = -2058.27347316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10094074
PAW double counting = 65856.44886544 -64778.22353505
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.50402660
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25843056 eV
energy without entropy = -964.25843056 energy(sigma->0) = -964.25843056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0385: real time 0.0386
SETDIJ: cpu time 0.1171: real time 0.1171
EDDAV: cpu time 17.4722: real time 17.4946
DOS: cpu time 0.0062: real time 0.0062
CHARGE: cpu time 0.7080: real time 0.7083
MIXING: cpu time 0.0395: real time 0.0396
--------------------------------------------
LOOP: cpu time 18.3815: real time 18.4045
eigenvalue-minimisations : 11013
total energy-change (2. order) : 0.1741707E-06 (-0.1201923E-06)
number of electron 511.9999966 magnetization
augmentation part -7.8813822 magnetization
Broyden mixing:
rms(total) = 0.26087E-03 rms(broyden)= 0.26085E-03
rms(prec ) = 0.27217E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4747
2.5691 2.5691 1.5549 1.5549 1.0350 1.0350 0.9406 1.0067 1.0067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35505266
-Hartree energ DENC = -2058.26306993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10045947
PAW double counting = 65860.49802903 -64782.27213826
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.49354442
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25843038 eV
energy without entropy = -964.25843038 energy(sigma->0) = -964.25843038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0394: real time 0.0395
SETDIJ: cpu time 0.1173: real time 0.1174
EDDAV: cpu time 16.4880: real time 16.5091
DOS: cpu time 0.0062: real time 0.0062
CHARGE: cpu time 0.7086: real time 0.7090
MIXING: cpu time 0.0407: real time 0.0407
--------------------------------------------
LOOP: cpu time 17.4003: real time 17.4219
eigenvalue-minimisations : 10223
total energy-change (2. order) : 0.2867637E-07 (-0.3761008E-07)
number of electron 511.9999966 magnetization
augmentation part -7.8813093 magnetization
Broyden mixing:
rms(total) = 0.71303E-04 rms(broyden)= 0.71279E-04
rms(prec ) = 0.79620E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4899
2.7460 2.5279 1.8098 1.3482 1.3482 1.1618 0.9727 0.9727 1.0058 1.0058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35505266
-Hartree energ DENC = -2058.25375316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09995495
PAW double counting = 65863.07117611 -64784.84494392
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.48439080
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25843035 eV
energy without entropy = -964.25843035 energy(sigma->0) = -964.25843035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0386: real time 0.0386
SETDIJ: cpu time 0.1174: real time 0.1174
EDDAV: cpu time 16.5784: real time 16.5995
DOS: cpu time 0.0063: real time 0.0064
CHARGE: cpu time 0.7098: real time 0.7102
MIXING: cpu time 0.0421: real time 0.0422
--------------------------------------------
LOOP: cpu time 17.4926: real time 17.5142
eigenvalue-minimisations : 10287
total energy-change (2. order) : 0.7953304E-07 (-0.4871621E-08)
number of electron 511.9999966 magnetization
augmentation part -7.8813418 magnetization
Broyden mixing:
rms(total) = 0.27635E-04 rms(broyden)= 0.27634E-04
rms(prec ) = 0.31116E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4906
2.6926 2.4936 2.1136 1.7859 1.0202 1.0202 1.1808 1.1808 1.0344 0.9375
0.9375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35505266
-Hartree energ DENC = -2058.25947164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10041712
PAW double counting = 65862.88785452 -64784.66166099
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.48968584
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25843027 eV
energy without entropy = -964.25843027 energy(sigma->0) = -964.25843027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0386: real time 0.0386
SETDIJ: cpu time 0.1174: real time 0.1174
EDDAV: cpu time 16.1835: real time 16.2043
DOS: cpu time 0.0064: real time 0.0064
CHARGE: cpu time 0.7080: real time 0.7083
MIXING: cpu time 0.0427: real time 0.0427
--------------------------------------------
LOOP: cpu time 17.0965: real time 17.1176
eigenvalue-minimisations : 9950
total energy-change (2. order) :-0.3486957E-07 (-0.7223251E-09)
number of electron 511.9999966 magnetization
augmentation part -7.8813383 magnetization
Broyden mixing:
rms(total) = 0.73385E-05 rms(broyden)= 0.73365E-05
rms(prec ) = 0.82316E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4794
2.6070 2.6070 2.0875 1.8818 1.3050 1.3050 1.0178 1.0178 1.0547 1.0547
0.9668 0.8471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35505266
-Hartree energ DENC = -2058.25882639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10036848
PAW double counting = 65862.76331358 -64784.53714842
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.48911757
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25843031 eV
energy without entropy = -964.25843031 energy(sigma->0) = -964.25843031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.0387: real time 0.0387
SETDIJ: cpu time 0.1174: real time 0.1175
EDDAV: cpu time 11.4471: real time 11.4621
DOS: cpu time 0.0064: real time 0.0064
CHARGE: cpu time 0.7090: real time 0.7094
MIXING: cpu time 0.0435: real time 0.0436
--------------------------------------------
LOOP: cpu time 12.3620: real time 12.3776
eigenvalue-minimisations : 6016
total energy-change (2. order) :-0.1061267E-07 (-0.1924934E-09)
number of electron 511.9999966 magnetization
augmentation part -7.8813349 magnetization
Broyden mixing:
rms(total) = 0.56195E-05 rms(broyden)= 0.56182E-05
rms(prec ) = 0.64701E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5073
2.7005 2.7005 2.4506 1.7200 1.7200 1.0259 1.0259 1.1472 1.1472 1.1723
0.9534 0.9534 0.8778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35505266
-Hartree energ DENC = -2058.25823981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10032445
PAW double counting = 65862.76653342 -64784.54036864
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.48857539
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25843032 eV
energy without entropy = -964.25843032 energy(sigma->0) = -964.25843032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.0387: real time 0.0386
SETDIJ: cpu time 0.1176: real time 0.1176
EDDAV: cpu time 11.1936: real time 11.2080
DOS: cpu time 0.0063: real time 0.0063
CHARGE: cpu time 0.7086: real time 0.7089
MIXING: cpu time 0.0448: real time 0.0449
--------------------------------------------
LOOP: cpu time 12.1095: real time 12.1244
eigenvalue-minimisations : 5816
total energy-change (2. order) : 0.1034095E-08 (-0.3093172E-10)
number of electron 511.9999966 magnetization
augmentation part -7.8813340 magnetization
Broyden mixing:
rms(total) = 0.27123E-05 rms(broyden)= 0.27120E-05
rms(prec ) = 0.31549E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4755
2.8259 2.5032 2.4852 1.6577 1.6577 1.3062 1.3062 1.0258 1.0258 1.0569
1.0569 0.9289 0.9289 0.8923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35505266
-Hartree energ DENC = -2058.25838043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10033619
PAW double counting = 65862.75058825 -64784.52442513
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.48870593
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25843032 eV
energy without entropy = -964.25843032 energy(sigma->0) = -964.25843032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.0387: real time 0.0387
SETDIJ: cpu time 0.1169: real time 0.1170
EDDAV: cpu time 11.2081: real time 11.2227
DOS: cpu time 0.0064: real time 0.0064
CHARGE: cpu time 0.7085: real time 0.7088
MIXING: cpu time 0.0458: real time 0.0458
--------------------------------------------
LOOP: cpu time 12.1244: real time 12.1394
eigenvalue-minimisations : 5824
total energy-change (2. order) : 0.6069286E-08 (-0.1622359E-10)
number of electron 511.9999966 magnetization
augmentation part -7.8813349 magnetization
Broyden mixing:
rms(total) = 0.82397E-06 rms(broyden)= 0.82371E-06
rms(prec ) = 0.87501E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4613
2.9431 2.4802 2.4802 1.6689 1.6689 1.4237 1.4237 1.0277 1.0277 0.9890
0.9890 1.0185 1.0185 0.9586 0.8010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35505266
-Hartree energ DENC = -2058.25858889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10035219
PAW double counting = 65862.75325431 -64784.52709098
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.48889818
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25843031 eV
energy without entropy = -964.25843031 energy(sigma->0) = -964.25843031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.0385: real time 0.0386
SETDIJ: cpu time 0.1174: real time 0.1175
EDDAV: cpu time 11.0807: real time 11.0951
DOS: cpu time 0.0064: real time 0.0064
CHARGE: cpu time 0.7080: real time 0.7083
MIXING: cpu time 0.0470: real time 0.0470
--------------------------------------------
LOOP: cpu time 11.9981: real time 12.0130
eigenvalue-minimisations : 5727
total energy-change (2. order) : 0.2121624E-08 (-0.7147770E-11)
number of electron 511.9999966 magnetization
augmentation part -7.8813353 magnetization
Broyden mixing:
rms(total) = 0.80530E-06 rms(broyden)= 0.80511E-06
rms(prec ) = 0.91229E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.8327 2.5218 2.2205 2.1233 1.7349 1.7349 1.3040 1.0219 1.0219 1.1339
1.1339 1.0308 1.0308 0.9631 0.8509 0.8509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35505266
-Hartree energ DENC = -2058.25863475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10035590
PAW double counting = 65862.75606151 -64784.52989820
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.48894035
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25843031 eV
energy without entropy = -964.25843031 energy(sigma->0) = -964.25843031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.0386: real time 0.0386
SETDIJ: cpu time 0.1171: real time 0.1172
EDDAV: cpu time 11.0008: real time 11.0151
DOS: cpu time 0.0064: real time 0.0064
--------------------------------------------
LOOP: cpu time 11.1630: real time 11.1774
eigenvalue-minimisations : 5663
total energy-change (2. order) : 0.2282832E-09 (-0.4255697E-11)
number of electron 511.9999966 magnetization
augmentation part -7.8813353 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35505266
-Hartree energ DENC = -2058.25859908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10035296
PAW double counting = 65862.75740437 -64784.53124102
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.48890758
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25843031 eV
energy without entropy = -964.25843031 energy(sigma->0) = -964.25843031
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991
(the norm of the test charge is 1.0000)
1 -80.5168 2 -80.5168 3 -80.4746 4 -80.4746 5 -80.5168
6 -80.5168 7 -80.4746 8 -80.4746 9 -80.5168 10 -80.5168
11 -80.4746 12 -80.4746 13 -80.5168 14 -80.5168 15 -80.4746
16 -80.4746 17 -80.5168 18 -80.5168 19 -80.4746 20 -80.4746
21 -80.5168 22 -80.5168 23 -80.4746 24 -80.4746 25 -80.5168
26 -80.5168 27 -80.4746 28 -80.4746 29 -80.5168 30 -80.5168
31 -80.4746 32 -80.4746 33 -80.5168 34 -80.5168 35 -80.4746
36 -80.4746 37 -80.5168 38 -80.5168 39 -80.4746 40 -80.4746
41 -80.5168 42 -80.5168 43 -80.4746 44 -80.4746 45 -80.5168
46 -80.5168 47 -80.4746 48 -80.4746 49 -80.5168 50 -80.5168
51 -80.4746 52 -80.4746 53 -80.5168 54 -80.5168 55 -80.4746
56 -80.4746 57 -80.5168 58 -80.5168 59 -80.4746 60 -80.4746
61 -80.5168 62 -80.5168 63 -80.4746 64 -80.4746 65 -44.9021
66 -44.9021 67 -44.9633 68 -44.9633 69 -44.9021 70 -44.9021
71 -44.9632 72 -44.9633 73 -44.9021 74 -44.9021 75 -44.9632
76 -44.9633 77 -44.9021 78 -44.9021 79 -44.9632 80 -44.9633
81 -44.9021 82 -44.9021 83 -44.9633 84 -44.9633 85 -44.9021
86 -44.9021 87 -44.9632 88 -44.9633 89 -44.9021 90 -44.9021
91 -44.9632 92 -44.9633 93 -44.9021 94 -44.9021 95 -44.9632
96 -44.9633 97 -44.9021 98 -44.9021 99 -44.9633 100 -44.9633
101 -44.9021 102 -44.9021 103 -44.9632 104 -44.9633 105 -44.9021
106 -44.9021 107 -44.9632 108 -44.9633 109 -44.9021 110 -44.9021
111 -44.9632 112 -44.9633 113 -44.9021 114 -44.9021 115 -44.9633
116 -44.9633 117 -44.9021 118 -44.9021 119 -44.9632 120 -44.9633
121 -44.9021 122 -44.9021 123 -44.9632 124 -44.9633 125 -44.9021
126 -44.9021 127 -44.9632 128 -44.9633
E-fermi : 8.9813 XC(G=0): -11.3152 alpha+bet :-16.2924
Fermi energy: 8.9813264892
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -7.3376 2.00000
2 -6.5393 2.00000
3 -6.5393 2.00000
4 -6.2796 2.00000
5 -6.2796 2.00000
6 -6.1692 2.00000
7 -6.1331 2.00000
8 -5.5214 2.00000
9 -5.5214 2.00000
10 -5.5213 2.00000
11 -5.5213 2.00000
12 -5.4021 2.00000
13 -5.4021 2.00000
14 -5.3614 2.00000
15 -5.3614 2.00000
16 -5.1559 2.00000
17 -5.1559 2.00000
18 -5.1131 2.00000
19 -5.1131 2.00000
20 -4.4496 2.00000
21 -4.4496 2.00000
22 -4.4496 2.00000
23 -4.4496 2.00000
24 -4.3991 2.00000
25 -4.3991 2.00000
26 -4.3991 2.00000
27 -4.3991 2.00000
28 -4.3552 2.00000
29 -4.3552 2.00000
30 -3.9521 2.00000
31 -3.9521 2.00000
32 -3.9520 2.00000
33 -3.8058 2.00000
34 -3.4412 2.00000
35 -3.4412 2.00000
36 -3.4186 2.00000
37 -3.4186 2.00000
38 -3.4186 2.00000
39 -3.3771 2.00000
40 -3.3771 2.00000
41 -3.2874 2.00000
42 -3.2874 2.00000
43 -3.1723 2.00000
44 -3.1723 2.00000
45 -3.1723 2.00000
46 -3.1549 2.00000
47 -3.1549 2.00000
48 -2.9613 2.00000
49 -2.9613 2.00000
50 -2.9010 2.00000
51 -2.9010 2.00000
52 -2.7430 2.00000
53 -2.7430 2.00000
54 -2.4716 2.00000
55 -2.4716 2.00000
56 -2.4716 2.00000
57 -2.4716 2.00000
58 -2.4420 2.00000
59 -2.4420 2.00000
60 -2.4420 2.00000
61 -2.4360 2.00000
62 -2.4360 2.00000
63 -2.1368 2.00000
64 -2.1367 2.00000
65 -0.4853 2.00000
66 -0.4197 2.00000
67 -0.4197 2.00000
68 -0.4196 2.00000
69 -0.1258 2.00000
70 -0.1258 2.00000
71 -0.1258 2.00000
72 0.2190 2.00000
73 0.2190 2.00000
74 0.2214 2.00000
75 0.2214 2.00000
76 0.4194 2.00000
77 0.4194 2.00000
78 0.5125 2.00000
79 0.5125 2.00000
80 0.8453 2.00000
81 0.8453 2.00000
82 0.8453 2.00000
83 0.8453 2.00000
84 0.8511 2.00000
85 0.8511 2.00000
86 0.9785 2.00000
87 0.9785 2.00000
88 1.0755 2.00000
89 1.0755 2.00000
90 1.0755 2.00000
91 1.2389 2.00000
92 1.2389 2.00000
93 1.2668 2.00000
94 1.2668 2.00000
95 1.4842 2.00000
96 1.4843 2.00000
97 1.4843 2.00000
98 1.6414 2.00000
99 1.6414 2.00000
100 1.8280 2.00000
101 1.8280 2.00000
102 1.8280 2.00000
103 1.8280 2.00000
104 2.2094 2.00000
105 2.2094 2.00000
106 2.2094 2.00000
107 2.2094 2.00000
108 2.2100 2.00000
109 2.2100 2.00000
110 2.2972 2.00000
111 2.2972 2.00000
112 2.5038 2.00000
113 2.5038 2.00000
114 2.6418 2.00000
115 2.6418 2.00000
116 2.6418 2.00000
117 2.6418 2.00000
118 2.7857 2.00000
119 2.7857 2.00000
120 2.8105 2.00000
121 2.8105 2.00000
122 2.9597 2.00000
123 2.9597 2.00000
124 3.1679 2.00000
125 3.1679 2.00000
126 3.2080 2.00000
127 3.2080 2.00000
128 3.2081 2.00000
129 3.4800 2.00000
130 3.4800 2.00000
131 3.4940 2.00000
132 3.4940 2.00000
133 3.5037 2.00000
134 3.5037 2.00000
135 3.5822 2.00000
136 3.5822 2.00000
137 3.5822 2.00000
138 3.5822 2.00000
139 3.6066 2.00000
140 3.6066 2.00000
141 3.6315 2.00000
142 3.6315 2.00000
143 3.7103 2.00000
144 3.7499 2.00000
145 3.8856 2.00000
146 3.8856 2.00000
147 4.0116 2.00000
148 4.0117 2.00000
149 4.0117 2.00000
150 4.0963 2.00000
151 4.0963 2.00000
152 4.4003 2.00000
153 4.4003 2.00000
154 4.4491 2.00000
155 4.4491 2.00000
156 4.5261 2.00000
157 4.5261 2.00000
158 4.5261 2.00000
159 4.5261 2.00000
160 4.7935 2.00000
161 4.7935 2.00000
162 4.8436 2.00000
163 4.8436 2.00000
164 4.8436 2.00000
165 4.8599 2.00000
166 4.8599 2.00000
167 4.8599 2.00000
168 4.8599 2.00000
169 4.9405 2.00000
170 4.9405 2.00000
171 4.9894 2.00000
172 4.9894 2.00000
173 5.0296 2.00000
174 5.0296 2.00000
175 5.1583 2.00000
176 5.1583 2.00000
177 5.3140 2.00000
178 5.3140 2.00000
179 5.3737 2.00000
180 5.3737 2.00000
181 5.3737 2.00000
182 5.3737 2.00000
183 5.4360 2.00000
184 5.4360 2.00000
185 5.4473 2.00000
186 5.4473 2.00000
187 5.4473 2.00000
188 5.4473 2.00000
189 5.4979 2.00000
190 5.4979 2.00000
191 5.5005 2.00000
192 5.5005 2.00000
193 5.6444 2.00000
194 5.6444 2.00000
195 5.7015 2.00000
196 5.7015 2.00000
197 5.7015 2.00000
198 5.7015 2.00000
199 5.7015 2.00000
200 5.7294 2.00000
201 5.7294 2.00000
202 5.7294 2.00000
203 5.7479 2.00000
204 5.7479 2.00000
205 5.7479 2.00000
206 5.7479 2.00000
207 5.8677 2.00000
208 5.8677 2.00000
209 5.8677 2.00000
210 5.9402 2.00000
211 5.9402 2.00000
212 5.9662 2.00000
213 5.9662 2.00000
214 6.1091 2.00000
215 6.1091 2.00000
216 6.1092 2.00000
217 6.1092 2.00000
218 6.3569 2.00000
219 6.3569 2.00000
220 6.4216 2.00000
221 6.4216 2.00000
222 6.4611 2.00000
223 6.4611 2.00000
224 6.5005 2.00000
225 6.5005 2.00000
226 6.5005 2.00000
227 6.5005 2.00000
228 6.5065 2.00000
229 6.5065 2.00000
230 6.5066 2.00000
231 6.7387 2.00000
232 6.7387 2.00000
233 6.8243 2.00000
234 6.8243 2.00000
235 6.8243 2.00000
236 6.8243 2.00000
237 6.8932 2.00000
238 6.8933 2.00000
239 6.9588 2.00000
240 6.9588 2.00000
241 6.9588 2.00000
242 7.2249 2.00000
243 7.2249 2.00000
244 7.2468 2.00000
245 7.2468 2.00000
246 7.3547 2.00000
247 7.3547 2.00000
248 7.4959 2.00000
249 7.4959 2.00000
250 7.5313 2.00000
251 7.5313 2.00000
252 7.5550 2.00000
253 7.5550 2.00000
254 8.0267 2.00000
255 8.0810 2.00000
256 8.0810 2.00000
257 10.3005 0.00000
258 10.3005 0.00000
259 10.3006 0.00000
260 10.4232 0.00000
261 10.4232 0.00000
262 10.4232 0.00000
263 11.7229 0.00000
264 11.7229 0.00000
265 11.7605 0.00000
266 11.7605 0.00000
267 11.8394 0.00000
268 11.8394 0.00000
269 12.0022 0.00000
270 12.0022 0.00000
271 12.0022 0.00000
272 12.0022 0.00000
273 12.1694 0.00000
274 12.1694 0.00000
275 12.2737 0.00000
276 12.2737 0.00000
277 12.2737 0.00000
278 12.3169 0.00000
279 12.3169 0.00000
280 12.3169 0.00000
281 12.3169 0.00000
282 12.3548 0.00000
283 12.3548 0.00000
284 12.5754 0.00000
285 12.5754 0.00000
286 12.7670 0.00000
287 12.7670 0.00000
288 12.7670 0.00000
289 12.8741 0.00000
290 12.8741 0.00000
291 12.9721 0.00000
292 12.9721 0.00000
293 13.0861 0.00000
294 13.1091 0.00000
295 13.1091 0.00000
296 13.1800 0.00000
297 13.1800 0.00000
298 13.3101 0.00000
299 13.3101 0.00000
300 13.3101 0.00000
301 13.3101 0.00000
302 13.3354 0.00000
303 13.3354 0.00000
304 13.3354 0.00000
305 13.5937 0.00000
306 13.5937 0.00000
307 13.6659 0.00000
308 13.6659 0.00000
309 13.6663 0.00000
310 13.6745 0.00000
311 13.6745 0.00000
312 13.8297 0.00000
313 13.8297 0.00000
314 13.8298 0.00000
315 13.8844 0.00000
316 13.8844 0.00000
317 13.8844 0.00000
318 13.8844 0.00000
319 14.1667 0.00000
320 14.1667 0.00000
321 14.2569 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -7.2477 2.00000
2 -6.9798 2.00000
3 -6.1933 2.00000
4 -6.1933 2.00000
5 -6.0823 2.00000
6 -6.0458 2.00000
7 -5.9373 2.00000
8 -5.9373 2.00000
9 -5.9373 2.00000
10 -5.8240 2.00000
11 -5.7861 2.00000
12 -5.1951 2.00000
13 -5.0741 2.00000
14 -5.0741 2.00000
15 -5.0307 2.00000
16 -5.0307 2.00000
17 -4.9694 2.00000
18 -4.9694 2.00000
19 -4.8333 2.00000
20 -4.8333 2.00000
21 -4.8333 2.00000
22 -4.7877 2.00000
23 -4.7877 2.00000
24 -4.7877 2.00000
25 -4.3481 2.00000
26 -4.3481 2.00000
27 -4.1531 2.00000
28 -4.0993 2.00000
29 -3.9673 2.00000
30 -3.9673 2.00000
31 -3.9043 2.00000
32 -3.9043 2.00000
33 -3.8744 2.00000
34 -3.7298 2.00000
35 -3.6465 2.00000
36 -3.5254 2.00000
37 -3.5254 2.00000
38 -3.5080 2.00000
39 -3.5069 2.00000
40 -3.4103 2.00000
41 -3.4103 2.00000
42 -3.3517 2.00000
43 -3.1628 2.00000
44 -3.1137 2.00000
45 -2.9521 2.00000
46 -2.9148 2.00000
47 -2.8977 2.00000
48 -2.8977 2.00000
49 -2.8745 2.00000
50 -2.8109 2.00000
51 -2.7186 2.00000
52 -2.7186 2.00000
53 -2.7186 2.00000
54 -2.7087 2.00000
55 -2.7087 2.00000
56 -2.6248 2.00000
57 -2.4173 2.00000
58 -2.3764 2.00000
59 -2.3604 2.00000
60 -2.3384 2.00000
61 -2.3384 2.00000
62 -2.3060 2.00000
63 -2.2833 2.00000
64 -2.2833 2.00000
65 -0.4028 2.00000
66 -0.3396 2.00000
67 -0.1612 2.00000
68 -0.1092 2.00000
69 -0.0926 2.00000
70 -0.0926 2.00000
71 -0.0466 2.00000
72 0.1811 2.00000
73 0.2259 2.00000
74 0.2259 2.00000
75 0.4192 2.00000
76 0.4335 2.00000
77 0.4877 2.00000
78 0.4877 2.00000
79 0.5512 2.00000
80 0.5512 2.00000
81 0.6714 2.00000
82 0.6714 2.00000
83 0.6714 2.00000
84 0.8122 2.00000
85 0.8335 2.00000
86 0.8335 2.00000
87 0.9337 2.00000
88 0.9338 2.00000
89 0.9684 2.00000
90 0.9718 2.00000
91 0.9718 2.00000
92 1.0303 2.00000
93 1.1472 2.00000
94 1.3472 2.00000
95 1.3472 2.00000
96 1.3515 2.00000
97 1.5086 2.00000
98 1.5128 2.00000
99 1.6672 2.00000
100 1.8005 2.00000
101 1.9146 2.00000
102 1.9445 2.00000
103 1.9445 2.00000
104 1.9998 2.00000
105 2.0405 2.00000
106 2.0405 2.00000
107 2.2207 2.00000
108 2.4065 2.00000
109 2.4352 2.00000
110 2.4352 2.00000
111 2.5255 2.00000
112 2.6489 2.00000
113 2.6489 2.00000
114 2.6489 2.00000
115 2.8151 2.00000
116 2.8151 2.00000
117 2.8272 2.00000
118 2.8272 2.00000
119 2.8927 2.00000
120 2.8927 2.00000
121 2.8951 2.00000
122 2.8951 2.00000
123 2.8952 2.00000
124 3.0510 2.00000
125 3.0510 2.00000
126 3.0510 2.00000
127 3.1068 2.00000
128 3.1151 2.00000
129 3.1295 2.00000
130 3.1295 2.00000
131 3.2636 2.00000
132 3.4232 2.00000
133 3.4232 2.00000
134 3.4241 2.00000
135 3.6569 2.00000
136 3.7336 2.00000
137 3.7336 2.00000
138 3.7393 2.00000
139 3.7472 2.00000
140 3.7677 2.00000
141 3.7803 2.00000
142 3.8016 2.00000
143 3.8155 2.00000
144 3.8502 2.00000
145 3.9405 2.00000
146 4.1150 2.00000
147 4.1532 2.00000
148 4.1532 2.00000
149 4.1532 2.00000
150 4.1909 2.00000
151 4.2399 2.00000
152 4.2572 2.00000
153 4.3369 2.00000
154 4.3858 2.00000
155 4.3858 2.00000
156 4.5487 2.00000
157 4.5487 2.00000
158 4.6377 2.00000
159 4.6377 2.00000
160 4.7013 2.00000
161 4.7014 2.00000
162 4.7014 2.00000
163 4.7644 2.00000
164 4.7644 2.00000
165 4.7882 2.00000
166 4.7882 2.00000
167 4.9081 2.00000
168 5.0535 2.00000
169 5.0535 2.00000
170 5.1084 2.00000
171 5.1867 2.00000
172 5.2042 2.00000
173 5.2042 2.00000
174 5.2054 2.00000
175 5.2055 2.00000
176 5.2055 2.00000
177 5.2295 2.00000
178 5.2296 2.00000
179 5.2316 2.00000
180 5.2316 2.00000
181 5.2316 2.00000
182 5.3038 2.00000
183 5.3056 2.00000
184 5.3056 2.00000
185 5.3167 2.00000
186 5.3831 2.00000
187 5.3926 2.00000
188 5.4401 2.00000
189 5.5211 2.00000
190 5.5314 2.00000
191 5.5315 2.00000
192 5.5518 2.00000
193 5.5518 2.00000
194 5.5925 2.00000
195 5.5925 2.00000
196 5.5925 2.00000
197 5.6333 2.00000
198 5.6333 2.00000
199 5.6440 2.00000
200 5.6440 2.00000
201 5.7323 2.00000
202 5.7993 2.00000
203 5.8687 2.00000
204 5.8795 2.00000
205 5.8795 2.00000
206 5.9326 2.00000
207 5.9326 2.00000
208 5.9669 2.00000
209 5.9670 2.00000
210 6.0047 2.00000
211 6.0047 2.00000
212 6.0047 2.00000
213 6.0899 2.00000
214 6.1673 2.00000
215 6.1699 2.00000
216 6.2383 2.00000
217 6.2572 2.00000
218 6.2572 2.00000
219 6.3371 2.00000
220 6.3918 2.00000
221 6.4117 2.00000
222 6.4282 2.00000
223 6.4570 2.00000
224 6.4721 2.00000
225 6.4721 2.00000
226 6.5157 2.00000
227 6.5157 2.00000
228 6.5177 2.00000
229 6.5269 2.00000
230 6.5269 2.00000
231 6.5269 2.00000
232 6.5566 2.00000
233 6.5953 2.00000
234 6.6664 2.00000
235 6.6980 2.00000
236 6.6980 2.00000
237 6.8357 2.00000
238 6.8827 2.00000
239 6.8827 2.00000
240 6.9817 2.00000
241 7.1235 2.00000
242 7.1487 2.00000
243 7.1487 2.00000
244 7.1487 2.00000
245 7.1688 2.00000
246 7.1688 2.00000
247 7.2137 2.00000
248 7.2799 2.00000
249 7.2799 2.00000
250 7.3070 2.00000
251 7.3239 2.00000
252 7.7394 2.00000
253 7.7741 2.00000
254 7.8125 2.00000
255 7.9679 2.00000
256 8.0189 2.00000
257 10.5359 0.00000
258 10.5359 0.00000
259 10.6269 0.00000
260 10.6904 0.00000
261 10.6904 0.00000
262 11.0104 0.00000
263 11.1601 0.00000
264 11.1601 0.00000
265 11.2131 0.00000
266 11.3971 0.00000
267 11.3971 0.00000
268 11.8066 0.00000
269 12.0398 0.00000
270 12.0504 0.00000
271 12.0505 0.00000
272 12.0670 0.00000
273 12.2251 0.00000
274 12.3410 0.00000
275 12.3410 0.00000
276 12.4353 0.00000
277 12.4353 0.00000
278 12.6259 0.00000
279 12.6259 0.00000
280 12.7525 0.00000
281 12.7525 0.00000
282 12.7525 0.00000
283 12.7897 0.00000
284 12.8735 0.00000
285 12.8801 0.00000
286 12.9056 0.00000
287 12.9056 0.00000
288 12.9726 0.00000
289 12.9726 0.00000
290 12.9726 0.00000
291 12.9744 0.00000
292 12.9959 0.00000
293 13.0483 0.00000
294 13.0483 0.00000
295 13.0859 0.00000
296 13.2117 0.00000
297 13.3507 0.00000
298 13.3507 0.00000
299 13.3507 0.00000
300 13.3727 0.00000
301 13.3727 0.00000
302 13.4075 0.00000
303 13.4592 0.00000
304 13.4592 0.00000
305 13.5113 0.00000
306 13.5113 0.00000
307 13.6390 0.00000
308 13.6390 0.00000
309 13.6527 0.00000
310 13.6648 0.00000
311 13.6690 0.00000
312 13.6924 0.00000
313 13.7665 0.00000
314 13.7855 0.00000
315 13.7856 0.00000
316 13.9467 0.00000
317 14.0688 0.00000
318 14.0696 0.00000
319 14.0696 0.00000
320 14.1321 0.00000
321 14.1737 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -7.2178 2.00000
2 -6.8616 2.00000
3 -6.4235 2.00000
4 -6.4235 2.00000
5 -6.0799 2.00000
6 -6.0799 2.00000
7 -6.0535 2.00000
8 -6.0168 2.00000
9 -5.7105 2.00000
10 -5.6719 2.00000
11 -5.4977 2.00000
12 -5.2921 2.00000
13 -5.2921 2.00000
14 -5.2505 2.00000
15 -5.2505 2.00000
16 -4.9677 2.00000
17 -4.9677 2.00000
18 -4.9231 2.00000
19 -4.9231 2.00000
20 -4.7775 2.00000
21 -4.7775 2.00000
22 -4.5895 2.00000
23 -4.4317 2.00000
24 -4.3793 2.00000
25 -4.2802 2.00000
26 -4.2802 2.00000
27 -4.0898 2.00000
28 -4.0898 2.00000
29 -3.9207 2.00000
30 -3.9207 2.00000
31 -3.7888 2.00000
32 -3.7888 2.00000
33 -3.7294 2.00000
34 -3.7294 2.00000
35 -3.7047 2.00000
36 -3.6819 2.00000
37 -3.5931 2.00000
38 -3.4111 2.00000
39 -3.4111 2.00000
40 -3.4106 2.00000
41 -3.3850 2.00000
42 -3.3850 2.00000
43 -3.3322 2.00000
44 -3.3322 2.00000
45 -3.2305 2.00000
46 -3.2305 2.00000
47 -3.1252 2.00000
48 -3.1252 2.00000
49 -3.0674 2.00000
50 -3.0674 2.00000
51 -3.0569 2.00000
52 -3.0569 2.00000
53 -2.8199 2.00000
54 -2.8199 2.00000
55 -2.4775 2.00000
56 -2.3688 2.00000
57 -2.3688 2.00000
58 -2.3057 2.00000
59 -2.2111 2.00000
60 -2.2111 2.00000
61 -2.2108 2.00000
62 -2.2108 2.00000
63 -2.1763 2.00000
64 -2.1763 2.00000
65 -0.3757 2.00000
66 -0.1945 2.00000
67 -0.1945 2.00000
68 -0.0570 2.00000
69 0.0792 2.00000
70 0.1053 2.00000
71 0.1053 2.00000
72 0.3105 2.00000
73 0.3105 2.00000
74 0.3588 2.00000
75 0.3588 2.00000
76 0.4294 2.00000
77 0.5345 2.00000
78 0.5345 2.00000
79 0.5594 2.00000
80 0.5594 2.00000
81 0.6515 2.00000
82 0.6515 2.00000
83 0.7326 2.00000
84 0.8672 2.00000
85 0.8672 2.00000
86 0.9489 2.00000
87 0.9489 2.00000
88 0.9655 2.00000
89 1.0120 2.00000
90 1.0120 2.00000
91 1.0993 2.00000
92 1.0993 2.00000
93 1.1470 2.00000
94 1.1470 2.00000
95 1.2039 2.00000
96 1.2039 2.00000
97 1.4565 2.00000
98 1.5648 2.00000
99 1.5648 2.00000
100 1.8046 2.00000
101 1.8046 2.00000
102 1.8879 2.00000
103 1.9228 2.00000
104 1.9228 2.00000
105 2.1952 2.00000
106 2.1952 2.00000
107 2.3115 2.00000
108 2.4451 2.00000
109 2.4589 2.00000
110 2.4589 2.00000
111 2.5141 2.00000
112 2.5141 2.00000
113 2.5952 2.00000
114 2.5952 2.00000
115 2.6402 2.00000
116 2.7267 2.00000
117 2.7267 2.00000
118 2.7283 2.00000
119 2.7283 2.00000
120 2.8485 2.00000
121 2.8485 2.00000
122 2.8666 2.00000
123 2.8666 2.00000
124 3.0477 2.00000
125 3.0477 2.00000
126 3.1469 2.00000
127 3.1469 2.00000
128 3.1877 2.00000
129 3.1877 2.00000
130 3.4080 2.00000
131 3.4080 2.00000
132 3.4317 2.00000
133 3.4317 2.00000
134 3.4338 2.00000
135 3.4338 2.00000
136 3.4920 2.00000
137 3.4920 2.00000
138 3.5878 2.00000
139 3.7212 2.00000
140 3.7470 2.00000
141 3.7855 2.00000
142 3.7860 2.00000
143 3.7860 2.00000
144 3.7885 2.00000
145 3.8534 2.00000
146 3.8534 2.00000
147 3.8940 2.00000
148 3.8940 2.00000
149 4.0359 2.00000
150 4.0359 2.00000
151 4.1260 2.00000
152 4.1260 2.00000
153 4.3856 2.00000
154 4.3856 2.00000
155 4.4175 2.00000
156 4.4175 2.00000
157 4.4929 2.00000
158 4.4929 2.00000
159 4.5826 2.00000
160 4.6465 2.00000
161 4.6465 2.00000
162 4.7525 2.00000
163 4.7525 2.00000
164 4.7982 2.00000
165 4.9381 2.00000
166 4.9779 2.00000
167 4.9837 2.00000
168 4.9837 2.00000
169 5.0089 2.00000
170 5.0089 2.00000
171 5.1200 2.00000
172 5.1200 2.00000
173 5.1327 2.00000
174 5.1327 2.00000
175 5.2146 2.00000
176 5.2480 2.00000
177 5.2480 2.00000
178 5.3323 2.00000
179 5.3323 2.00000
180 5.3535 2.00000
181 5.3535 2.00000
182 5.3906 2.00000
183 5.3906 2.00000
184 5.4199 2.00000
185 5.4199 2.00000
186 5.4585 2.00000
187 5.4585 2.00000
188 5.4658 2.00000
189 5.5128 2.00000
190 5.5128 2.00000
191 5.5191 2.00000
192 5.5191 2.00000
193 5.6265 2.00000
194 5.6265 2.00000
195 5.6555 2.00000
196 5.7326 2.00000
197 5.7326 2.00000
198 5.7373 2.00000
199 5.7886 2.00000
200 5.8031 2.00000
201 5.8167 2.00000
202 5.8257 2.00000
203 5.8257 2.00000
204 5.9568 2.00000
205 5.9568 2.00000
206 6.0404 2.00000
207 6.0589 2.00000
208 6.0589 2.00000
209 6.0714 2.00000
210 6.1064 2.00000
211 6.1064 2.00000
212 6.1697 2.00000
213 6.1823 2.00000
214 6.1823 2.00000
215 6.1885 2.00000
216 6.1885 2.00000
217 6.2155 2.00000
218 6.2390 2.00000
219 6.2390 2.00000
220 6.2789 2.00000
221 6.2789 2.00000
222 6.2882 2.00000
223 6.2882 2.00000
224 6.4020 2.00000
225 6.4020 2.00000
226 6.4211 2.00000
227 6.4211 2.00000
228 6.4873 2.00000
229 6.5222 2.00000
230 6.5222 2.00000
231 6.5384 2.00000
232 6.5384 2.00000
233 6.5471 2.00000
234 6.6649 2.00000
235 6.7154 2.00000
236 6.8117 2.00000
237 6.8582 2.00000
238 6.9193 2.00000
239 6.9579 2.00000
240 7.0313 2.00000
241 7.1308 2.00000
242 7.1308 2.00000
243 7.2186 2.00000
244 7.2373 2.00000
245 7.3236 2.00000
246 7.3524 2.00000
247 7.3524 2.00000
248 7.3913 2.00000
249 7.3913 2.00000
250 7.5157 2.00000
251 7.5157 2.00000
252 7.6216 2.00000
253 7.6930 2.00000
254 7.8315 2.00000
255 7.9452 2.00000
256 8.0273 2.00000
257 10.5377 0.00000
258 10.6236 0.00000
259 10.6889 0.00000
260 10.6889 0.00000
261 11.0550 0.00000
262 11.0550 0.00000
263 11.0648 0.00000
264 11.3132 0.00000
265 11.3799 0.00000
266 11.3799 0.00000
267 11.6946 0.00000
268 11.6946 0.00000
269 11.7661 0.00000
270 11.7661 0.00000
271 11.8132 0.00000
272 11.8132 0.00000
273 12.1559 0.00000
274 12.1559 0.00000
275 12.2053 0.00000
276 12.2053 0.00000
277 12.2073 0.00000
278 12.2073 0.00000
279 12.3097 0.00000
280 12.3904 0.00000
281 12.3904 0.00000
282 12.5874 0.00000
283 12.7231 0.00000
284 12.7231 0.00000
285 12.7370 0.00000
286 12.7370 0.00000
287 12.8157 0.00000
288 12.8306 0.00000
289 12.8306 0.00000
290 12.8627 0.00000
291 12.8627 0.00000
292 12.8700 0.00000
293 12.8700 0.00000
294 12.9122 0.00000
295 12.9122 0.00000
296 13.0841 0.00000
297 13.0841 0.00000
298 13.1134 0.00000
299 13.1346 0.00000
300 13.1347 0.00000
301 13.3237 0.00000
302 13.3822 0.00000
303 13.3822 0.00000
304 13.4348 0.00000
305 13.5002 0.00000
306 13.5195 0.00000
307 13.5195 0.00000
308 13.5466 0.00000
309 13.7655 0.00000
310 13.9365 0.00000
311 13.9430 0.00000
312 13.9430 0.00000
313 13.9730 0.00000
314 13.9782 0.00000
315 14.0607 0.00000
316 14.0607 0.00000
317 14.0976 0.00000
318 14.1815 0.00000
319 14.2027 0.00000
320 14.2314 0.00000
321 14.5849 0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -7.1283 2.00000
2 -6.8616 2.00000
3 -6.7732 2.00000
4 -6.5103 2.00000
5 -5.9671 2.00000
6 -5.9300 2.00000
7 -5.8262 2.00000
8 -5.7105 2.00000
9 -5.6719 2.00000
10 -5.6257 2.00000
11 -5.5866 2.00000
12 -5.4977 2.00000
13 -5.4147 2.00000
14 -5.3745 2.00000
15 -5.3336 2.00000
16 -5.1697 2.00000
17 -5.0939 2.00000
18 -4.7996 2.00000
19 -4.7307 2.00000
20 -4.6836 2.00000
21 -4.5108 2.00000
22 -4.4317 2.00000
23 -4.3793 2.00000
24 -4.3550 2.00000
25 -4.3021 2.00000
26 -4.2802 2.00000
27 -4.2802 2.00000
28 -4.1316 2.00000
29 -4.0770 2.00000
30 -4.0685 2.00000
31 -4.0111 2.00000
32 -3.8407 2.00000
33 -3.8347 2.00000
34 -3.7621 2.00000
35 -3.6298 2.00000
36 -3.6116 2.00000
37 -3.5460 2.00000
38 -3.5253 2.00000
39 -3.5139 2.00000
40 -3.4111 2.00000
41 -3.4111 2.00000
42 -3.4106 2.00000
43 -3.3393 2.00000
44 -3.3322 2.00000
45 -3.3322 2.00000
46 -3.2712 2.00000
47 -3.1328 2.00000
48 -3.0729 2.00000
49 -3.0321 2.00000
50 -2.9172 2.00000
51 -2.8725 2.00000
52 -2.8276 2.00000
53 -2.6519 2.00000
54 -2.4775 2.00000
55 -2.4285 2.00000
56 -2.3812 2.00000
57 -2.3672 2.00000
58 -2.3619 2.00000
59 -2.3018 2.00000
60 -2.2917 2.00000
61 -2.2859 2.00000
62 -2.2748 2.00000
63 -2.2108 2.00000
64 -2.2108 2.00000
65 -0.2944 2.00000
66 -0.2047 2.00000
67 -0.0570 2.00000
68 0.0202 2.00000
69 0.0807 2.00000
70 0.0879 2.00000
71 0.1543 2.00000
72 0.2422 2.00000
73 0.3018 2.00000
74 0.3054 2.00000
75 0.3587 2.00000
76 0.3588 2.00000
77 0.3704 2.00000
78 0.4905 2.00000
79 0.6162 2.00000
80 0.6515 2.00000
81 0.6515 2.00000
82 0.6884 2.00000
83 0.7120 2.00000
84 0.7325 2.00000
85 0.7788 2.00000
86 0.7883 2.00000
87 0.9231 2.00000
88 1.0209 2.00000
89 1.1106 2.00000
90 1.1470 2.00000
91 1.1470 2.00000
92 1.1728 2.00000
93 1.2024 2.00000
94 1.2587 2.00000
95 1.3458 2.00000
96 1.4565 2.00000
97 1.4965 2.00000
98 1.5306 2.00000
99 1.5979 2.00000
100 1.6210 2.00000
101 1.6312 2.00000
102 1.7222 2.00000
103 1.8874 2.00000
104 1.8879 2.00000
105 1.9061 2.00000
106 2.1288 2.00000
107 2.1952 2.00000
108 2.1952 2.00000
109 2.3073 2.00000
110 2.3726 2.00000
111 2.4452 2.00000
112 2.4705 2.00000
113 2.4768 2.00000
114 2.4842 2.00000
115 2.5347 2.00000
116 2.5390 2.00000
117 2.5688 2.00000
118 2.6407 2.00000
119 2.6951 2.00000
120 2.7026 2.00000
121 2.8485 2.00000
122 2.8485 2.00000
123 2.8825 2.00000
124 2.9678 2.00000
125 3.0556 2.00000
126 3.0937 2.00000
127 3.2368 2.00000
128 3.4001 2.00000
129 3.4317 2.00000
130 3.4317 2.00000
131 3.4812 2.00000
132 3.5573 2.00000
133 3.5878 2.00000
134 3.6942 2.00000
135 3.7069 2.00000
136 3.7212 2.00000
137 3.7401 2.00000
138 3.7444 2.00000
139 3.7619 2.00000
140 3.7642 2.00000
141 3.7748 2.00000
142 3.7855 2.00000
143 3.8076 2.00000
144 3.8510 2.00000
145 3.8940 2.00000
146 3.8940 2.00000
147 3.9379 2.00000
148 3.9756 2.00000
149 4.0018 2.00000
150 4.0680 2.00000
151 4.2416 2.00000
152 4.3606 2.00000
153 4.3771 2.00000
154 4.4175 2.00000
155 4.4175 2.00000
156 4.4956 2.00000
157 4.5618 2.00000
158 4.6244 2.00000
159 4.6546 2.00000
160 4.6559 2.00000
161 4.6995 2.00000
162 4.7696 2.00000
163 4.7982 2.00000
164 4.8758 2.00000
165 4.9469 2.00000
166 4.9500 2.00000
167 4.9777 2.00000
168 4.9778 2.00000
169 5.0120 2.00000
170 5.0157 2.00000
171 5.0610 2.00000
172 5.1002 2.00000
173 5.1122 2.00000
174 5.1344 2.00000
175 5.1457 2.00000
176 5.2029 2.00000
177 5.2146 2.00000
178 5.2478 2.00000
179 5.2480 2.00000
180 5.2480 2.00000
181 5.3883 2.00000
182 5.3981 2.00000
183 5.4232 2.00000
184 5.4238 2.00000
185 5.4488 2.00000
186 5.4525 2.00000
187 5.4570 2.00000
188 5.4658 2.00000
189 5.5503 2.00000
190 5.6265 2.00000
191 5.6265 2.00000
192 5.6377 2.00000
193 5.6555 2.00000
194 5.6995 2.00000
195 5.7186 2.00000
196 5.7317 2.00000
197 5.7644 2.00000
198 5.8031 2.00000
199 5.8100 2.00000
200 5.8346 2.00000
201 5.8417 2.00000
202 5.8459 2.00000
203 5.8809 2.00000
204 5.8877 2.00000
205 5.9466 2.00000
206 5.9477 2.00000
207 5.9562 2.00000
208 5.9770 2.00000
209 5.9799 2.00000
210 6.0404 2.00000
211 6.0600 2.00000
212 6.0714 2.00000
213 6.1064 2.00000
214 6.1064 2.00000
215 6.1605 2.00000
216 6.1697 2.00000
217 6.1885 2.00000
218 6.1885 2.00000
219 6.2287 2.00000
220 6.2739 2.00000
221 6.2933 2.00000
222 6.3226 2.00000
223 6.3262 2.00000
224 6.3302 2.00000
225 6.3329 2.00000
226 6.4263 2.00000
227 6.4943 2.00000
228 6.5267 2.00000
229 6.5471 2.00000
230 6.5500 2.00000
231 6.5746 2.00000
232 6.5816 2.00000
233 6.5993 2.00000
234 6.6158 2.00000
235 6.7154 2.00000
236 6.7273 2.00000
237 6.7324 2.00000
238 6.8308 2.00000
239 6.8582 2.00000
240 6.9193 2.00000
241 6.9571 2.00000
242 6.9868 2.00000
243 6.9967 2.00000
244 6.9978 2.00000
245 7.0093 2.00000
246 7.1096 2.00000
247 7.2373 2.00000
248 7.3563 2.00000
249 7.4772 2.00000
250 7.5117 2.00000
251 7.5444 2.00000
252 7.6889 2.00000
253 7.6930 2.00000
254 7.8314 2.00000
255 7.8925 2.00000
256 7.9284 2.00000
257 10.7674 0.00000
258 10.8707 0.00000
259 10.8809 0.00000
260 10.9311 0.00000
261 11.0648 0.00000
262 11.1858 0.00000
263 11.3131 0.00000
264 11.3799 0.00000
265 11.3800 0.00000
266 11.4996 0.00000
267 11.5339 0.00000
268 11.5578 0.00000
269 11.5821 0.00000
270 11.6916 0.00000
271 11.7275 0.00000
272 11.9247 0.00000
273 11.9349 0.00000
274 12.0396 0.00000
275 12.1041 0.00000
276 12.2073 0.00000
277 12.2073 0.00000
278 12.2391 0.00000
279 12.2943 0.00000
280 12.4954 0.00000
281 12.5875 0.00000
282 12.6047 0.00000
283 12.7021 0.00000
284 12.7755 0.00000
285 12.8157 0.00000
286 12.8292 0.00000
287 12.8700 0.00000
288 12.8701 0.00000
289 12.9509 0.00000
290 13.0333 0.00000
291 13.0519 0.00000
292 13.0830 0.00000
293 13.1720 0.00000
294 13.1841 0.00000
295 13.2304 0.00000
296 13.2575 0.00000
297 13.3348 0.00000
298 13.3613 0.00000
299 13.4075 0.00000
300 13.4998 0.00000
301 13.5002 0.00000
302 13.5218 0.00000
303 13.5466 0.00000
304 13.5472 0.00000
305 13.5960 0.00000
306 13.6637 0.00000
307 13.6799 0.00000
308 13.7164 0.00000
309 13.7655 0.00000
310 13.7746 0.00000
311 13.7967 0.00000
312 13.8118 0.00000
313 14.0107 0.00000
314 14.0313 0.00000
315 14.0758 0.00000
316 14.0909 0.00000
317 14.0977 0.00000
318 14.1342 0.00000
319 14.1764 0.00000
320 14.2640 0.00000
321 14.2947 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -7.1283 2.00000
2 -6.8616 2.00000
3 -6.7732 2.00000
4 -6.5103 2.00000
5 -5.9671 2.00000
6 -5.9300 2.00000
7 -5.8262 2.00000
8 -5.7105 2.00000
9 -5.6719 2.00000
10 -5.6257 2.00000
11 -5.5866 2.00000
12 -5.4977 2.00000
13 -5.4147 2.00000
14 -5.3745 2.00000
15 -5.3336 2.00000
16 -5.1697 2.00000
17 -5.0939 2.00000
18 -4.7996 2.00000
19 -4.7307 2.00000
20 -4.6836 2.00000
21 -4.5108 2.00000
22 -4.4317 2.00000
23 -4.3793 2.00000
24 -4.3550 2.00000
25 -4.3021 2.00000
26 -4.2802 2.00000
27 -4.2802 2.00000
28 -4.1316 2.00000
29 -4.0770 2.00000
30 -4.0685 2.00000
31 -4.0111 2.00000
32 -3.8407 2.00000
33 -3.8347 2.00000
34 -3.7621 2.00000
35 -3.6298 2.00000
36 -3.6116 2.00000
37 -3.5460 2.00000
38 -3.5253 2.00000
39 -3.5139 2.00000
40 -3.4111 2.00000
41 -3.4111 2.00000
42 -3.4106 2.00000
43 -3.3393 2.00000
44 -3.3322 2.00000
45 -3.3322 2.00000
46 -3.2712 2.00000
47 -3.1328 2.00000
48 -3.0729 2.00000
49 -3.0321 2.00000
50 -2.9172 2.00000
51 -2.8725 2.00000
52 -2.8276 2.00000
53 -2.6519 2.00000
54 -2.4775 2.00000
55 -2.4285 2.00000
56 -2.3812 2.00000
57 -2.3672 2.00000
58 -2.3619 2.00000
59 -2.3018 2.00000
60 -2.2917 2.00000
61 -2.2859 2.00000
62 -2.2748 2.00000
63 -2.2108 2.00000
64 -2.2108 2.00000
65 -0.2944 2.00000
66 -0.2047 2.00000
67 -0.0570 2.00000
68 0.0202 2.00000
69 0.0807 2.00000
70 0.0879 2.00000
71 0.1543 2.00000
72 0.2422 2.00000
73 0.3018 2.00000
74 0.3054 2.00000
75 0.3587 2.00000
76 0.3588 2.00000
77 0.3704 2.00000
78 0.4905 2.00000
79 0.6162 2.00000
80 0.6515 2.00000
81 0.6515 2.00000
82 0.6884 2.00000
83 0.7120 2.00000
84 0.7325 2.00000
85 0.7788 2.00000
86 0.7883 2.00000
87 0.9231 2.00000
88 1.0209 2.00000
89 1.1106 2.00000
90 1.1470 2.00000
91 1.1470 2.00000
92 1.1728 2.00000
93 1.2024 2.00000
94 1.2587 2.00000
95 1.3458 2.00000
96 1.4565 2.00000
97 1.4965 2.00000
98 1.5306 2.00000
99 1.5979 2.00000
100 1.6210 2.00000
101 1.6312 2.00000
102 1.7222 2.00000
103 1.8874 2.00000
104 1.8879 2.00000
105 1.9061 2.00000
106 2.1288 2.00000
107 2.1952 2.00000
108 2.1952 2.00000
109 2.3073 2.00000
110 2.3726 2.00000
111 2.4452 2.00000
112 2.4705 2.00000
113 2.4768 2.00000
114 2.4842 2.00000
115 2.5347 2.00000
116 2.5390 2.00000
117 2.5688 2.00000
118 2.6407 2.00000
119 2.6951 2.00000
120 2.7026 2.00000
121 2.8485 2.00000
122 2.8485 2.00000
123 2.8825 2.00000
124 2.9678 2.00000
125 3.0556 2.00000
126 3.0937 2.00000
127 3.2368 2.00000
128 3.4001 2.00000
129 3.4317 2.00000
130 3.4317 2.00000
131 3.4812 2.00000
132 3.5573 2.00000
133 3.5878 2.00000
134 3.6942 2.00000
135 3.7069 2.00000
136 3.7212 2.00000
137 3.7401 2.00000
138 3.7444 2.00000
139 3.7619 2.00000
140 3.7642 2.00000
141 3.7748 2.00000
142 3.7855 2.00000
143 3.8076 2.00000
144 3.8510 2.00000
145 3.8940 2.00000
146 3.8940 2.00000
147 3.9379 2.00000
148 3.9756 2.00000
149 4.0018 2.00000
150 4.0680 2.00000
151 4.2416 2.00000
152 4.3606 2.00000
153 4.3771 2.00000
154 4.4175 2.00000
155 4.4175 2.00000
156 4.4956 2.00000
157 4.5618 2.00000
158 4.6244 2.00000
159 4.6546 2.00000
160 4.6559 2.00000
161 4.6995 2.00000
162 4.7696 2.00000
163 4.7982 2.00000
164 4.8758 2.00000
165 4.9469 2.00000
166 4.9500 2.00000
167 4.9777 2.00000
168 4.9778 2.00000
169 5.0120 2.00000
170 5.0157 2.00000
171 5.0610 2.00000
172 5.1002 2.00000
173 5.1122 2.00000
174 5.1344 2.00000
175 5.1457 2.00000
176 5.2029 2.00000
177 5.2146 2.00000
178 5.2478 2.00000
179 5.2480 2.00000
180 5.2480 2.00000
181 5.3883 2.00000
182 5.3981 2.00000
183 5.4232 2.00000
184 5.4238 2.00000
185 5.4488 2.00000
186 5.4525 2.00000
187 5.4570 2.00000
188 5.4658 2.00000
189 5.5503 2.00000
190 5.6265 2.00000
191 5.6265 2.00000
192 5.6377 2.00000
193 5.6555 2.00000
194 5.6995 2.00000
195 5.7186 2.00000
196 5.7317 2.00000
197 5.7644 2.00000
198 5.8031 2.00000
199 5.8100 2.00000
200 5.8346 2.00000
201 5.8417 2.00000
202 5.8459 2.00000
203 5.8809 2.00000
204 5.8877 2.00000
205 5.9466 2.00000
206 5.9477 2.00000
207 5.9562 2.00000
208 5.9770 2.00000
209 5.9799 2.00000
210 6.0404 2.00000
211 6.0600 2.00000
212 6.0714 2.00000
213 6.1064 2.00000
214 6.1064 2.00000
215 6.1605 2.00000
216 6.1697 2.00000
217 6.1885 2.00000
218 6.1885 2.00000
219 6.2287 2.00000
220 6.2739 2.00000
221 6.2933 2.00000
222 6.3226 2.00000
223 6.3262 2.00000
224 6.3302 2.00000
225 6.3329 2.00000
226 6.4263 2.00000
227 6.4943 2.00000
228 6.5267 2.00000
229 6.5471 2.00000
230 6.5500 2.00000
231 6.5746 2.00000
232 6.5816 2.00000
233 6.5993 2.00000
234 6.6158 2.00000
235 6.7154 2.00000
236 6.7273 2.00000
237 6.7324 2.00000
238 6.8308 2.00000
239 6.8582 2.00000
240 6.9193 2.00000
241 6.9571 2.00000
242 6.9868 2.00000
243 6.9967 2.00000
244 6.9978 2.00000
245 7.0093 2.00000
246 7.1096 2.00000
247 7.2373 2.00000
248 7.3563 2.00000
249 7.4772 2.00000
250 7.5117 2.00000
251 7.5444 2.00000
252 7.6889 2.00000
253 7.6930 2.00000
254 7.8314 2.00000
255 7.8925 2.00000
256 7.9284 2.00000
257 10.7674 0.00000
258 10.8707 0.00000
259 10.8809 0.00000
260 10.9311 0.00000
261 11.0648 0.00000
262 11.1858 0.00000
263 11.3131 0.00000
264 11.3799 0.00000
265 11.3800 0.00000
266 11.4996 0.00000
267 11.5339 0.00000
268 11.5578 0.00000
269 11.5821 0.00000
270 11.6916 0.00000
271 11.7275 0.00000
272 11.9247 0.00000
273 11.9349 0.00000
274 12.0396 0.00000
275 12.1041 0.00000
276 12.2073 0.00000
277 12.2073 0.00000
278 12.2391 0.00000
279 12.2943 0.00000
280 12.4954 0.00000
281 12.5875 0.00000
282 12.6047 0.00000
283 12.7021 0.00000
284 12.7755 0.00000
285 12.8157 0.00000
286 12.8292 0.00000
287 12.8700 0.00000
288 12.8701 0.00000
289 12.9509 0.00000
290 13.0333 0.00000
291 13.0519 0.00000
292 13.0830 0.00000
293 13.1720 0.00000
294 13.1841 0.00000
295 13.2304 0.00000
296 13.2575 0.00000
297 13.3348 0.00000
298 13.3613 0.00000
299 13.4075 0.00000
300 13.4998 0.00000
301 13.5002 0.00000
302 13.5218 0.00000
303 13.5466 0.00000
304 13.5472 0.00000
305 13.5960 0.00000
306 13.6637 0.00000
307 13.6799 0.00000
308 13.7163 0.00000
309 13.7655 0.00000
310 13.7746 0.00000
311 13.7967 0.00000
312 13.8209 0.00000
313 14.0107 0.00000
314 14.0313 0.00000
315 14.0758 0.00000
316 14.0974 0.00000
317 14.1342 0.00000
318 14.2640 0.00000
319 14.2783 0.00000
320 14.2947 0.00000
321 14.4141 0.00000
k-point 6 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -7.2028 2.00000
2 -6.8025 2.00000
3 -6.4074 2.00000
4 -6.4074 2.00000
5 -6.1489 2.00000
6 -6.1489 2.00000
7 -6.0162 2.00000
8 -6.0162 2.00000
9 -5.7615 2.00000
10 -5.7615 2.00000
11 -5.3952 2.00000
12 -5.3952 2.00000
13 -5.3952 2.00000
14 -5.3952 2.00000
15 -5.2882 2.00000
16 -5.0226 2.00000
17 -5.0226 2.00000
18 -5.0226 2.00000
19 -5.0226 2.00000
20 -4.5478 2.00000
21 -4.5478 2.00000
22 -4.3405 2.00000
23 -4.3134 2.00000
24 -4.3134 2.00000
25 -4.2424 2.00000
26 -4.2424 2.00000
27 -3.9147 2.00000
28 -3.9147 2.00000
29 -3.8685 2.00000
30 -3.8685 2.00000
31 -3.8685 2.00000
32 -3.6558 2.00000
33 -3.6558 2.00000
34 -3.6558 2.00000
35 -3.6558 2.00000
36 -3.6476 2.00000
37 -3.6476 2.00000
38 -3.6428 2.00000
39 -3.6428 2.00000
40 -3.6428 2.00000
41 -3.4349 2.00000
42 -3.4349 2.00000
43 -3.2186 2.00000
44 -3.2186 2.00000
45 -3.0460 2.00000
46 -3.0460 2.00000
47 -2.9225 2.00000
48 -2.9225 2.00000
49 -2.9225 2.00000
50 -2.8678 2.00000
51 -2.8678 2.00000
52 -2.8678 2.00000
53 -2.8678 2.00000
54 -2.8193 2.00000
55 -2.8193 2.00000
56 -2.6280 2.00000
57 -2.6280 2.00000
58 -2.6027 2.00000
59 -2.6027 2.00000
60 -2.6027 2.00000
61 -2.4945 2.00000
62 -2.4945 2.00000
63 -2.3266 2.00000
64 -2.3266 2.00000
65 -0.1820 2.00000
66 -0.1820 2.00000
67 -0.1820 2.00000
68 0.0924 2.00000
69 0.0924 2.00000
70 0.0924 2.00000
71 0.2680 2.00000
72 0.4595 2.00000
73 0.4595 2.00000
74 0.6059 2.00000
75 0.6059 2.00000
76 0.7071 2.00000
77 0.7071 2.00000
78 0.7071 2.00000
79 0.7568 2.00000
80 0.7568 2.00000
81 0.8164 2.00000
82 0.8164 2.00000
83 0.8784 2.00000
84 0.8784 2.00000
85 1.0139 2.00000
86 1.0139 2.00000
87 1.0466 2.00000
88 1.0466 2.00000
89 1.0466 2.00000
90 1.0646 2.00000
91 1.0646 2.00000
92 1.0994 2.00000
93 1.0994 2.00000
94 1.0994 2.00000
95 1.0994 2.00000
96 1.2520 2.00000
97 1.2520 2.00000
98 1.4847 2.00000
99 1.4847 2.00000
100 1.5472 2.00000
101 1.5472 2.00000
102 1.5472 2.00000
103 1.5472 2.00000
104 1.8559 2.00000
105 1.9261 2.00000
106 1.9261 2.00000
107 2.1319 2.00000
108 2.1319 2.00000
109 2.2200 2.00000
110 2.2200 2.00000
111 2.4228 2.00000
112 2.4228 2.00000
113 2.4572 2.00000
114 2.4572 2.00000
115 2.4572 2.00000
116 2.4572 2.00000
117 2.7204 2.00000
118 2.7204 2.00000
119 3.1124 2.00000
120 3.1124 2.00000
121 3.1124 2.00000
122 3.1124 2.00000
123 3.1816 2.00000
124 3.1816 2.00000
125 3.1925 2.00000
126 3.1925 2.00000
127 3.2324 2.00000
128 3.2324 2.00000
129 3.2599 2.00000
130 3.2599 2.00000
131 3.2599 2.00000
132 3.2599 2.00000
133 3.3771 2.00000
134 3.3771 2.00000
135 3.8153 2.00000
136 3.8153 2.00000
137 3.8271 2.00000
138 3.8271 2.00000
139 3.8292 2.00000
140 3.8292 2.00000
141 3.8293 2.00000
142 3.9271 2.00000
143 3.9271 2.00000
144 4.1433 2.00000
145 4.1433 2.00000
146 4.1433 2.00000
147 4.1433 2.00000
148 4.1607 2.00000
149 4.1607 2.00000
150 4.2189 2.00000
151 4.2189 2.00000
152 4.2339 2.00000
153 4.2339 2.00000
154 4.2988 2.00000
155 4.2988 2.00000
156 4.3988 2.00000
157 4.3988 2.00000
158 4.3988 2.00000
159 4.4088 2.00000
160 4.4088 2.00000
161 4.5515 2.00000
162 4.5515 2.00000
163 4.6879 2.00000
164 4.6879 2.00000
165 4.6892 2.00000
166 4.6892 2.00000
167 4.6892 2.00000
168 4.6892 2.00000
169 4.8942 2.00000
170 4.8942 2.00000
171 4.9476 2.00000
172 4.9476 2.00000
173 4.9477 2.00000
174 4.9780 2.00000
175 4.9780 2.00000
176 4.9780 2.00000
177 4.9780 2.00000
178 5.0383 2.00000
179 5.0383 2.00000
180 5.0455 2.00000
181 5.0455 2.00000
182 5.2495 2.00000
183 5.2495 2.00000
184 5.2495 2.00000
185 5.2991 2.00000
186 5.2991 2.00000
187 5.4920 2.00000
188 5.4920 2.00000
189 5.4920 2.00000
190 5.5608 2.00000
191 5.5608 2.00000
192 5.5608 2.00000
193 5.5608 2.00000
194 5.6498 2.00000
195 5.7405 2.00000
196 5.7405 2.00000
197 5.7969 2.00000
198 5.7969 2.00000
199 5.8804 2.00000
200 5.8804 2.00000
201 5.9337 2.00000
202 5.9337 2.00000
203 5.9964 2.00000
204 5.9965 2.00000
205 5.9965 2.00000
206 6.0175 2.00000
207 6.0175 2.00000
208 6.1144 2.00000
209 6.1144 2.00000
210 6.1144 2.00000
211 6.1144 2.00000
212 6.2200 2.00000
213 6.2200 2.00000
214 6.2666 2.00000
215 6.2666 2.00000
216 6.2666 2.00000
217 6.2918 2.00000
218 6.2918 2.00000
219 6.3433 2.00000
220 6.3433 2.00000
221 6.3966 2.00000
222 6.3966 2.00000
223 6.5164 2.00000
224 6.5164 2.00000
225 6.5823 2.00000
226 6.5823 2.00000
227 6.6250 2.00000
228 6.6250 2.00000
229 6.6250 2.00000
230 6.6250 2.00000
231 6.7536 2.00000
232 6.7536 2.00000
233 6.7536 2.00000
234 6.9335 2.00000
235 6.9336 2.00000
236 6.9590 2.00000
237 6.9591 2.00000
238 6.9665 2.00000
239 6.9665 2.00000
240 6.9665 2.00000
241 6.9665 2.00000
242 7.1008 2.00000
243 7.1008 2.00000
244 7.1174 2.00000
245 7.1174 2.00000
246 7.1424 2.00000
247 7.1425 2.00000
248 7.2951 2.00000
249 7.3568 2.00000
250 7.3568 2.00000
251 7.4288 2.00000
252 7.4288 2.00000
253 7.7395 2.00000
254 7.7395 2.00000
255 7.9837 2.00000
256 7.9838 2.00000
257 10.6072 0.00000
258 10.6072 0.00000
259 10.6072 0.00000
260 10.6459 0.00000
261 10.6459 0.00000
262 10.6459 0.00000
263 11.5346 0.00000
264 11.5346 0.00000
265 11.5809 0.00000
266 11.5809 0.00000
267 11.8747 0.00000
268 11.8747 0.00000
269 11.9134 0.00000
270 11.9134 0.00000
271 12.0514 0.00000
272 12.0514 0.00000
273 12.0514 0.00000
274 12.1273 0.00000
275 12.1273 0.00000
276 12.1674 0.00000
277 12.1674 0.00000
278 12.1674 0.00000
279 12.1674 0.00000
280 12.1825 0.00000
281 12.1825 0.00000
282 12.3218 0.00000
283 12.3218 0.00000
284 12.3218 0.00000
285 12.3218 0.00000
286 12.6806 0.00000
287 12.6806 0.00000
288 12.6806 0.00000
289 13.1588 0.00000
290 13.1588 0.00000
291 13.1817 0.00000
292 13.2229 0.00000
293 13.2229 0.00000
294 13.3675 0.00000
295 13.3675 0.00000
296 13.3729 0.00000
297 13.3729 0.00000
298 13.3729 0.00000
299 13.3729 0.00000
300 13.4399 0.00000
301 13.4595 0.00000
302 13.4595 0.00000
303 13.7001 0.00000
304 13.7002 0.00000
305 13.7205 0.00000
306 13.7206 0.00000
307 13.7206 0.00000
308 13.9146 0.00000
309 13.9146 0.00000
310 13.9198 0.00000
311 13.9470 0.00000
312 13.9470 0.00000
313 14.0047 0.00000
314 14.0411 0.00000
315 14.0411 0.00000
316 14.0485 0.00000
317 14.0485 0.00000
318 14.2058 0.00000
319 14.3098 0.00000
320 14.3098 0.00000
321 14.4636 0.00000
k-point 7 : 0.3333 0.0000 0.3333
band No. band energies occupation
1 -7.1132 2.00000
2 -6.8462 2.00000
3 -6.7138 2.00000
4 -6.4496 2.00000
5 -6.0630 2.00000
6 -6.0630 2.00000
7 -5.8083 2.00000
8 -5.8083 2.00000
9 -5.8083 2.00000
10 -5.6770 2.00000
11 -5.6770 2.00000
12 -5.4266 2.00000
13 -5.4266 2.00000
14 -5.4266 2.00000
15 -5.2039 2.00000
16 -5.0715 2.00000
17 -4.9537 2.00000
18 -4.8490 2.00000
19 -4.8489 2.00000
20 -4.7074 2.00000
21 -4.4955 2.00000
22 -4.4954 2.00000
23 -4.2606 2.00000
24 -4.2413 2.00000
25 -4.2413 2.00000
26 -4.2358 2.00000
27 -4.2357 2.00000
28 -4.0248 2.00000
29 -4.0089 2.00000
30 -4.0089 2.00000
31 -4.0089 2.00000
32 -3.9346 2.00000
33 -3.9346 2.00000
34 -3.7921 2.00000
35 -3.5705 2.00000
36 -3.5684 2.00000
37 -3.4190 2.00000
38 -3.3896 2.00000
39 -3.3647 2.00000
40 -3.3647 2.00000
41 -3.3614 2.00000
42 -3.2409 2.00000
43 -3.2409 2.00000
44 -3.1738 2.00000
45 -3.1635 2.00000
46 -3.1635 2.00000
47 -3.1635 2.00000
48 -2.9408 2.00000
49 -2.9407 2.00000
50 -2.8733 2.00000
51 -2.8513 2.00000
52 -2.7473 2.00000
53 -2.7080 2.00000
54 -2.7080 2.00000
55 -2.7077 2.00000
56 -2.6574 2.00000
57 -2.5805 2.00000
58 -2.5805 2.00000
59 -2.5686 2.00000
60 -2.5528 2.00000
61 -2.5092 2.00000
62 -2.5092 2.00000
63 -2.4959 2.00000
64 -2.3998 2.00000
65 -0.1026 2.00000
66 -0.0550 2.00000
67 -0.0550 2.00000
68 0.1262 2.00000
69 0.1637 2.00000
70 0.2843 2.00000
71 0.2843 2.00000
72 0.3428 2.00000
73 0.3604 2.00000
74 0.5323 2.00000
75 0.5323 2.00000
76 0.5540 2.00000
77 0.5589 2.00000
78 0.7224 2.00000
79 0.7642 2.00000
80 0.7643 2.00000
81 0.7784 2.00000
82 0.7802 2.00000
83 0.7802 2.00000
84 0.8358 2.00000
85 0.8998 2.00000
86 0.8998 2.00000
87 0.9374 2.00000
88 0.9791 2.00000
89 1.0628 2.00000
90 1.0629 2.00000
91 1.0870 2.00000
92 1.0874 2.00000
93 1.1591 2.00000
94 1.1664 2.00000
95 1.1664 2.00000
96 1.1664 2.00000
97 1.3795 2.00000
98 1.4062 2.00000
99 1.4150 2.00000
100 1.5803 2.00000
101 1.5803 2.00000
102 1.6671 2.00000
103 1.6671 2.00000
104 1.9146 2.00000
105 2.0360 2.00000
106 2.0360 2.00000
107 2.0360 2.00000
108 2.0700 2.00000
109 2.1323 2.00000
110 2.1323 2.00000
111 2.2331 2.00000
112 2.2331 2.00000
113 2.3349 2.00000
114 2.4275 2.00000
115 2.4275 2.00000
116 2.4676 2.00000
117 2.6567 2.00000
118 2.7640 2.00000
119 3.0803 2.00000
120 3.1302 2.00000
121 3.1302 2.00000
122 3.2331 2.00000
123 3.2648 2.00000
124 3.2648 2.00000
125 3.2755 2.00000
126 3.2755 2.00000
127 3.2755 2.00000
128 3.2807 2.00000
129 3.2807 2.00000
130 3.3531 2.00000
131 3.3531 2.00000
132 3.3531 2.00000
133 3.4156 2.00000
134 3.4946 2.00000
135 3.4946 2.00000
136 3.5394 2.00000
137 3.7322 2.00000
138 3.8263 2.00000
139 3.8409 2.00000
140 3.8409 2.00000
141 3.8868 2.00000
142 3.8868 2.00000
143 3.8868 2.00000
144 3.9955 2.00000
145 4.0398 2.00000
146 4.0398 2.00000
147 4.0890 2.00000
148 4.0890 2.00000
149 4.0890 2.00000
150 4.1418 2.00000
151 4.2596 2.00000
152 4.2726 2.00000
153 4.2726 2.00000
154 4.2933 2.00000
155 4.3164 2.00000
156 4.4250 2.00000
157 4.4539 2.00000
158 4.4539 2.00000
159 4.4731 2.00000
160 4.5025 2.00000
161 4.6404 2.00000
162 4.6404 2.00000
163 4.6865 2.00000
164 4.6865 2.00000
165 4.7788 2.00000
166 4.7834 2.00000
167 4.8650 2.00000
168 4.8650 2.00000
169 4.9687 2.00000
170 4.9791 2.00000
171 4.9997 2.00000
172 4.9997 2.00000
173 5.0232 2.00000
174 5.0232 2.00000
175 5.0232 2.00000
176 5.1490 2.00000
177 5.1695 2.00000
178 5.1695 2.00000
179 5.3290 2.00000
180 5.3730 2.00000
181 5.3730 2.00000
182 5.3730 2.00000
183 5.3787 2.00000
184 5.3949 2.00000
185 5.4132 2.00000
186 5.4269 2.00000
187 5.4762 2.00000
188 5.4762 2.00000
189 5.5268 2.00000
190 5.5268 2.00000
191 5.5508 2.00000
192 5.5508 2.00000
193 5.6117 2.00000
194 5.6117 2.00000
195 5.6194 2.00000
196 5.6697 2.00000
197 5.7650 2.00000
198 5.7650 2.00000
199 5.7795 2.00000
200 5.7906 2.00000
201 5.8128 2.00000
202 5.8128 2.00000
203 5.8128 2.00000
204 5.8695 2.00000
205 5.9513 2.00000
206 6.0521 2.00000
207 6.0893 2.00000
208 6.1291 2.00000
209 6.1291 2.00000
210 6.1291 2.00000
211 6.1501 2.00000
212 6.1501 2.00000
213 6.1556 2.00000
214 6.1946 2.00000
215 6.2199 2.00000
216 6.2199 2.00000
217 6.2415 2.00000
218 6.2416 2.00000
219 6.2528 2.00000
220 6.2528 2.00000
221 6.3108 2.00000
222 6.3756 2.00000
223 6.3756 2.00000
224 6.4668 2.00000
225 6.4939 2.00000
226 6.5961 2.00000
227 6.6055 2.00000
228 6.6055 2.00000
229 6.6586 2.00000
230 6.7230 2.00000
231 6.7230 2.00000
232 6.7248 2.00000
233 6.7249 2.00000
234 6.7249 2.00000
235 6.7657 2.00000
236 6.7657 2.00000
237 6.7937 2.00000
238 6.7986 2.00000
239 6.8684 2.00000
240 6.9004 2.00000
241 6.9357 2.00000
242 6.9691 2.00000
243 6.9691 2.00000
244 7.1774 2.00000
245 7.1831 2.00000
246 7.1831 2.00000
247 7.1832 2.00000
248 7.2018 2.00000
249 7.2685 2.00000
250 7.2685 2.00000
251 7.4344 2.00000
252 7.5895 2.00000
253 7.6113 2.00000
254 7.6137 2.00000
255 7.7796 2.00000
256 7.9098 2.00000
257 10.7988 0.00000
258 10.7988 0.00000
259 10.8836 0.00000
260 10.8836 0.00000
261 11.0083 0.00000
262 11.1371 0.00000
263 11.3431 0.00000
264 11.3431 0.00000
265 11.4630 0.00000
266 11.4630 0.00000
267 11.4809 0.00000
268 11.5053 0.00000
269 11.5053 0.00000
270 11.5152 0.00000
271 11.6934 0.00000
272 11.7047 0.00000
273 12.2719 0.00000
274 12.2719 0.00000
275 12.3830 0.00000
276 12.3830 0.00000
277 12.4362 0.00000
278 12.5293 0.00000
279 12.5293 0.00000
280 12.5496 0.00000
281 12.7228 0.00000
282 12.7943 0.00000
283 12.8286 0.00000
284 12.8286 0.00000
285 12.8343 0.00000
286 12.8343 0.00000
287 12.9268 0.00000
288 12.9268 0.00000
289 12.9268 0.00000
290 12.9871 0.00000
291 13.1419 0.00000
292 13.1419 0.00000
293 13.1419 0.00000
294 13.1761 0.00000
295 13.1761 0.00000
296 13.1761 0.00000
297 13.2861 0.00000
298 13.2861 0.00000
299 13.2944 0.00000
300 13.4931 0.00000
301 13.6014 0.00000
302 13.6162 0.00000
303 13.6162 0.00000
304 13.6887 0.00000
305 13.7059 0.00000
306 13.7059 0.00000
307 13.7289 0.00000
308 13.7499 0.00000
309 13.7660 0.00000
310 13.9416 0.00000
311 13.9998 0.00000
312 14.0006 0.00000
313 14.0206 0.00000
314 14.0405 0.00000
315 14.0892 0.00000
316 14.1291 0.00000
317 14.1580 0.00000
318 14.3497 0.00000
319 14.3497 0.00000
320 14.4394 0.00000
321 14.5133 0.00000
k-point 8 : -0.3333 0.0000 0.3333
band No. band energies occupation
1 -7.1132 2.00000
2 -6.8462 2.00000
3 -6.7138 2.00000
4 -6.4496 2.00000
5 -6.0630 2.00000
6 -6.0630 2.00000
7 -5.8083 2.00000
8 -5.8083 2.00000
9 -5.8083 2.00000
10 -5.6770 2.00000
11 -5.6770 2.00000
12 -5.4266 2.00000
13 -5.4266 2.00000
14 -5.4266 2.00000
15 -5.2039 2.00000
16 -5.0715 2.00000
17 -4.9537 2.00000
18 -4.8490 2.00000
19 -4.8489 2.00000
20 -4.7074 2.00000
21 -4.4955 2.00000
22 -4.4954 2.00000
23 -4.2606 2.00000
24 -4.2413 2.00000
25 -4.2413 2.00000
26 -4.2358 2.00000
27 -4.2357 2.00000
28 -4.0248 2.00000
29 -4.0089 2.00000
30 -4.0089 2.00000
31 -4.0089 2.00000
32 -3.9346 2.00000
33 -3.9346 2.00000
34 -3.7921 2.00000
35 -3.5705 2.00000
36 -3.5684 2.00000
37 -3.4190 2.00000
38 -3.3896 2.00000
39 -3.3647 2.00000
40 -3.3647 2.00000
41 -3.3614 2.00000
42 -3.2409 2.00000
43 -3.2409 2.00000
44 -3.1738 2.00000
45 -3.1635 2.00000
46 -3.1635 2.00000
47 -3.1635 2.00000
48 -2.9408 2.00000
49 -2.9407 2.00000
50 -2.8733 2.00000
51 -2.8513 2.00000
52 -2.7473 2.00000
53 -2.7080 2.00000
54 -2.7080 2.00000
55 -2.7077 2.00000
56 -2.6574 2.00000
57 -2.5805 2.00000
58 -2.5805 2.00000
59 -2.5686 2.00000
60 -2.5528 2.00000
61 -2.5092 2.00000
62 -2.5092 2.00000
63 -2.4959 2.00000
64 -2.3998 2.00000
65 -0.1026 2.00000
66 -0.0550 2.00000
67 -0.0550 2.00000
68 0.1262 2.00000
69 0.1637 2.00000
70 0.2843 2.00000
71 0.2843 2.00000
72 0.3428 2.00000
73 0.3604 2.00000
74 0.5323 2.00000
75 0.5323 2.00000
76 0.5540 2.00000
77 0.5589 2.00000
78 0.7224 2.00000
79 0.7642 2.00000
80 0.7643 2.00000
81 0.7784 2.00000
82 0.7802 2.00000
83 0.7802 2.00000
84 0.8358 2.00000
85 0.8998 2.00000
86 0.8998 2.00000
87 0.9374 2.00000
88 0.9791 2.00000
89 1.0628 2.00000
90 1.0629 2.00000
91 1.0870 2.00000
92 1.0874 2.00000
93 1.1591 2.00000
94 1.1664 2.00000
95 1.1664 2.00000
96 1.1664 2.00000
97 1.3795 2.00000
98 1.4062 2.00000
99 1.4150 2.00000
100 1.5803 2.00000
101 1.5803 2.00000
102 1.6671 2.00000
103 1.6671 2.00000
104 1.9146 2.00000
105 2.0360 2.00000
106 2.0360 2.00000
107 2.0360 2.00000
108 2.0700 2.00000
109 2.1323 2.00000
110 2.1323 2.00000
111 2.2331 2.00000
112 2.2331 2.00000
113 2.3349 2.00000
114 2.4275 2.00000
115 2.4275 2.00000
116 2.4676 2.00000
117 2.6567 2.00000
118 2.7640 2.00000
119 3.0803 2.00000
120 3.1302 2.00000
121 3.1302 2.00000
122 3.2331 2.00000
123 3.2648 2.00000
124 3.2648 2.00000
125 3.2755 2.00000
126 3.2755 2.00000
127 3.2755 2.00000
128 3.2807 2.00000
129 3.2807 2.00000
130 3.3531 2.00000
131 3.3531 2.00000
132 3.3531 2.00000
133 3.4156 2.00000
134 3.4946 2.00000
135 3.4946 2.00000
136 3.5394 2.00000
137 3.7322 2.00000
138 3.8263 2.00000
139 3.8409 2.00000
140 3.8409 2.00000
141 3.8868 2.00000
142 3.8868 2.00000
143 3.8868 2.00000
144 3.9955 2.00000
145 4.0398 2.00000
146 4.0398 2.00000
147 4.0890 2.00000
148 4.0890 2.00000
149 4.0890 2.00000
150 4.1418 2.00000
151 4.2596 2.00000
152 4.2726 2.00000
153 4.2726 2.00000
154 4.2933 2.00000
155 4.3164 2.00000
156 4.4250 2.00000
157 4.4539 2.00000
158 4.4539 2.00000
159 4.4731 2.00000
160 4.5025 2.00000
161 4.6404 2.00000
162 4.6404 2.00000
163 4.6865 2.00000
164 4.6865 2.00000
165 4.7788 2.00000
166 4.7834 2.00000
167 4.8650 2.00000
168 4.8650 2.00000
169 4.9687 2.00000
170 4.9791 2.00000
171 4.9997 2.00000
172 4.9997 2.00000
173 5.0232 2.00000
174 5.0232 2.00000
175 5.0232 2.00000
176 5.1490 2.00000
177 5.1695 2.00000
178 5.1695 2.00000
179 5.3290 2.00000
180 5.3730 2.00000
181 5.3730 2.00000
182 5.3730 2.00000
183 5.3787 2.00000
184 5.3949 2.00000
185 5.4132 2.00000
186 5.4269 2.00000
187 5.4762 2.00000
188 5.4762 2.00000
189 5.5268 2.00000
190 5.5268 2.00000
191 5.5508 2.00000
192 5.5508 2.00000
193 5.6117 2.00000
194 5.6117 2.00000
195 5.6194 2.00000
196 5.6697 2.00000
197 5.7650 2.00000
198 5.7650 2.00000
199 5.7795 2.00000
200 5.7906 2.00000
201 5.8128 2.00000
202 5.8128 2.00000
203 5.8128 2.00000
204 5.8695 2.00000
205 5.9513 2.00000
206 6.0521 2.00000
207 6.0893 2.00000
208 6.1291 2.00000
209 6.1291 2.00000
210 6.1291 2.00000
211 6.1501 2.00000
212 6.1501 2.00000
213 6.1556 2.00000
214 6.1946 2.00000
215 6.2199 2.00000
216 6.2199 2.00000
217 6.2415 2.00000
218 6.2416 2.00000
219 6.2528 2.00000
220 6.2528 2.00000
221 6.3108 2.00000
222 6.3756 2.00000
223 6.3756 2.00000
224 6.4668 2.00000
225 6.4939 2.00000
226 6.5961 2.00000
227 6.6055 2.00000
228 6.6055 2.00000
229 6.6586 2.00000
230 6.7230 2.00000
231 6.7230 2.00000
232 6.7248 2.00000
233 6.7249 2.00000
234 6.7249 2.00000
235 6.7657 2.00000
236 6.7657 2.00000
237 6.7937 2.00000
238 6.7986 2.00000
239 6.8684 2.00000
240 6.9004 2.00000
241 6.9357 2.00000
242 6.9691 2.00000
243 6.9691 2.00000
244 7.1774 2.00000
245 7.1831 2.00000
246 7.1831 2.00000
247 7.1832 2.00000
248 7.2018 2.00000
249 7.2685 2.00000
250 7.2685 2.00000
251 7.4344 2.00000
252 7.5895 2.00000
253 7.6113 2.00000
254 7.6137 2.00000
255 7.7796 2.00000
256 7.9098 2.00000
257 10.7988 0.00000
258 10.7988 0.00000
259 10.8836 0.00000
260 10.8836 0.00000
261 11.0083 0.00000
262 11.1371 0.00000
263 11.3431 0.00000
264 11.3431 0.00000
265 11.4630 0.00000
266 11.4630 0.00000
267 11.4809 0.00000
268 11.5053 0.00000
269 11.5053 0.00000
270 11.5152 0.00000
271 11.6934 0.00000
272 11.7047 0.00000
273 12.2719 0.00000
274 12.2719 0.00000
275 12.3830 0.00000
276 12.3830 0.00000
277 12.4362 0.00000
278 12.5293 0.00000
279 12.5293 0.00000
280 12.5496 0.00000
281 12.7228 0.00000
282 12.7943 0.00000
283 12.8286 0.00000
284 12.8286 0.00000
285 12.8343 0.00000
286 12.8343 0.00000
287 12.9268 0.00000
288 12.9268 0.00000
289 12.9268 0.00000
290 12.9871 0.00000
291 13.1419 0.00000
292 13.1419 0.00000
293 13.1419 0.00000
294 13.1761 0.00000
295 13.1761 0.00000
296 13.1761 0.00000
297 13.2861 0.00000
298 13.2861 0.00000
299 13.2944 0.00000
300 13.4931 0.00000
301 13.6014 0.00000
302 13.6162 0.00000
303 13.6162 0.00000
304 13.6887 0.00000
305 13.7059 0.00000
306 13.7059 0.00000
307 13.7289 0.00000
308 13.7499 0.00000
309 13.7660 0.00000
310 13.9175 0.00000
311 13.9416 0.00000
312 13.9545 0.00000
313 13.9998 0.00000
314 14.0080 0.00000
315 14.0206 0.00000
316 14.0405 0.00000
317 14.0493 0.00000
318 14.1291 0.00000
319 14.1483 0.00000
320 14.1580 0.00000
321 14.4982 0.00000
k-point 9 : 0.0000 0.3333 0.3333
band No. band energies occupation
1 -7.0834 2.00000
2 -6.7284 2.00000
3 -6.6843 2.00000
4 -6.3332 2.00000
5 -6.2921 2.00000
6 -6.2921 2.00000
7 -5.9502 2.00000
8 -5.9502 2.00000
9 -5.9026 2.00000
10 -5.9026 2.00000
11 -5.5661 2.00000
12 -5.5661 2.00000
13 -5.3720 2.00000
14 -5.1759 2.00000
15 -5.0008 2.00000
16 -4.8441 2.00000
17 -4.6584 2.00000
18 -4.6584 2.00000
19 -4.4763 2.00000
20 -4.4428 2.00000
21 -4.4428 2.00000
22 -4.3094 2.00000
23 -4.3094 2.00000
24 -4.2341 2.00000
25 -4.1707 2.00000
26 -4.1707 2.00000
27 -4.1474 2.00000
28 -4.1357 2.00000
29 -4.1357 2.00000
30 -3.9921 2.00000
31 -3.9921 2.00000
32 -3.9223 2.00000
33 -3.8543 2.00000
34 -3.8543 2.00000
35 -3.8178 2.00000
36 -3.8178 2.00000
37 -3.7173 2.00000
38 -3.7173 2.00000
39 -3.6425 2.00000
40 -3.5518 2.00000
41 -3.5518 2.00000
42 -3.5241 2.00000
43 -3.5241 2.00000
44 -3.2766 2.00000
45 -3.2766 2.00000
46 -3.0822 2.00000
47 -3.0822 2.00000
48 -3.0361 2.00000
49 -2.8669 2.00000
50 -2.8669 2.00000
51 -2.8649 2.00000
52 -2.8220 2.00000
53 -2.8220 2.00000
54 -2.6348 2.00000
55 -2.6348 2.00000
56 -2.5165 2.00000
57 -2.5143 2.00000
58 -2.5143 2.00000
59 -2.4523 2.00000
60 -2.4523 2.00000
61 -2.3781 2.00000
62 -2.3781 2.00000
63 -2.3156 2.00000
64 -2.3156 2.00000
65 -0.0790 2.00000
66 -0.0790 2.00000
67 0.0683 2.00000
68 0.2675 2.00000
69 0.2675 2.00000
70 0.3384 2.00000
71 0.3384 2.00000
72 0.3675 2.00000
73 0.3676 2.00000
74 0.5541 2.00000
75 0.5541 2.00000
76 0.6026 2.00000
77 0.6026 2.00000
78 0.6492 2.00000
79 0.7791 2.00000
80 0.7791 2.00000
81 0.8018 2.00000
82 0.8018 2.00000
83 0.8945 2.00000
84 0.8955 2.00000
85 0.8955 2.00000
86 0.9438 2.00000
87 0.9438 2.00000
88 1.0156 2.00000
89 1.0156 2.00000
90 1.0858 2.00000
91 1.0858 2.00000
92 1.1059 2.00000
93 1.1621 2.00000
94 1.1621 2.00000
95 1.2406 2.00000
96 1.2406 2.00000
97 1.2605 2.00000
98 1.3629 2.00000
99 1.3629 2.00000
100 1.6026 2.00000
101 1.6026 2.00000
102 1.8348 2.00000
103 1.8348 2.00000
104 1.8467 2.00000
105 1.8584 2.00000
106 1.8584 2.00000
107 1.9335 2.00000
108 1.9993 2.00000
109 1.9993 2.00000
110 2.1238 2.00000
111 2.1305 2.00000
112 2.1949 2.00000
113 2.1949 2.00000
114 2.3281 2.00000
115 2.3281 2.00000
116 2.7988 2.00000
117 2.7988 2.00000
118 2.9082 2.00000
119 2.9082 2.00000
120 2.9809 2.00000
121 3.0047 2.00000
122 3.0047 2.00000
123 3.1302 2.00000
124 3.1799 2.00000
125 3.1799 2.00000
126 3.3228 2.00000
127 3.3717 2.00000
128 3.3717 2.00000
129 3.5732 2.00000
130 3.5732 2.00000
131 3.6036 2.00000
132 3.6036 2.00000
133 3.6082 2.00000
134 3.6082 2.00000
135 3.6143 2.00000
136 3.6143 2.00000
137 3.6467 2.00000
138 3.6467 2.00000
139 3.6668 2.00000
140 3.6668 2.00000
141 3.8266 2.00000
142 3.8266 2.00000
143 3.9178 2.00000
144 3.9178 2.00000
145 4.0765 2.00000
146 4.0765 2.00000
147 4.0895 2.00000
148 4.0895 2.00000
149 4.1056 2.00000
150 4.1056 2.00000
151 4.1556 2.00000
152 4.2096 2.00000
153 4.2096 2.00000
154 4.3249 2.00000
155 4.3249 2.00000
156 4.3904 2.00000
157 4.3904 2.00000
158 4.4200 2.00000
159 4.4439 2.00000
160 4.4439 2.00000
161 4.5116 2.00000
162 4.5116 2.00000
163 4.5298 2.00000
164 4.5298 2.00000
165 4.5575 2.00000
166 4.5575 2.00000
167 4.5922 2.00000
168 4.5922 2.00000
169 4.7621 2.00000
170 4.7857 2.00000
171 4.7857 2.00000
172 4.8489 2.00000
173 4.8489 2.00000
174 5.0413 2.00000
175 5.1302 2.00000
176 5.1302 2.00000
177 5.1417 2.00000
178 5.1634 2.00000
179 5.1634 2.00000
180 5.1870 2.00000
181 5.1870 2.00000
182 5.3041 2.00000
183 5.3041 2.00000
184 5.3147 2.00000
185 5.3238 2.00000
186 5.3413 2.00000
187 5.3663 2.00000
188 5.3663 2.00000
189 5.5329 2.00000
190 5.5329 2.00000
191 5.6015 2.00000
192 5.6072 2.00000
193 5.6557 2.00000
194 5.8070 2.00000
195 5.8070 2.00000
196 5.8072 2.00000
197 5.8072 2.00000
198 5.8855 2.00000
199 5.8855 2.00000
200 6.0225 2.00000
201 6.0225 2.00000
202 6.0715 2.00000
203 6.0715 2.00000
204 6.0943 2.00000
205 6.0943 2.00000
206 6.1314 2.00000
207 6.1314 2.00000
208 6.1422 2.00000
209 6.1866 2.00000
210 6.2537 2.00000
211 6.2537 2.00000
212 6.2569 2.00000
213 6.2813 2.00000
214 6.2813 2.00000
215 6.2966 2.00000
216 6.3037 2.00000
217 6.3487 2.00000
218 6.3651 2.00000
219 6.3651 2.00000
220 6.4462 2.00000
221 6.4462 2.00000
222 6.4823 2.00000
223 6.4823 2.00000
224 6.5084 2.00000
225 6.5145 2.00000
226 6.5311 2.00000
227 6.5311 2.00000
228 6.5708 2.00000
229 6.5718 2.00000
230 6.5718 2.00000
231 6.5836 2.00000
232 6.7025 2.00000
233 6.7357 2.00000
234 6.7357 2.00000
235 6.7397 2.00000
236 6.8296 2.00000
237 6.9061 2.00000
238 6.9061 2.00000
239 6.9510 2.00000
240 7.0073 2.00000
241 7.0073 2.00000
242 7.0448 2.00000
243 7.1147 2.00000
244 7.1989 2.00000
245 7.1989 2.00000
246 7.2262 2.00000
247 7.2262 2.00000
248 7.3060 2.00000
249 7.3221 2.00000
250 7.3824 2.00000
251 7.3883 2.00000
252 7.3883 2.00000
253 7.6282 2.00000
254 7.6789 2.00000
255 7.6857 2.00000
256 7.9144 2.00000
257 10.7220 0.00000
258 10.8355 0.00000
259 11.0415 0.00000
260 11.0415 0.00000
261 11.1613 0.00000
262 11.1809 0.00000
263 11.1809 0.00000
264 11.3342 0.00000
265 11.6627 0.00000
266 11.6627 0.00000
267 11.6716 0.00000
268 11.6716 0.00000
269 11.8337 0.00000
270 11.8337 0.00000
271 11.9079 0.00000
272 11.9079 0.00000
273 11.9088 0.00000
274 11.9088 0.00000
275 12.0194 0.00000
276 12.0194 0.00000
277 12.1192 0.00000
278 12.1192 0.00000
279 12.2213 0.00000
280 12.2698 0.00000
281 12.2698 0.00000
282 12.4031 0.00000
283 12.4031 0.00000
284 12.4754 0.00000
285 12.4754 0.00000
286 12.5785 0.00000
287 12.5785 0.00000
288 12.7021 0.00000
289 12.8558 0.00000
290 12.8558 0.00000
291 12.8695 0.00000
292 12.8819 0.00000
293 13.0871 0.00000
294 13.0871 0.00000
295 13.1190 0.00000
296 13.2786 0.00000
297 13.2786 0.00000
298 13.2793 0.00000
299 13.2793 0.00000
300 13.3272 0.00000
301 13.3747 0.00000
302 13.3747 0.00000
303 13.5159 0.00000
304 13.6104 0.00000
305 13.6166 0.00000
306 13.6166 0.00000
307 13.7463 0.00000
308 13.8204 0.00000
309 13.8262 0.00000
310 13.8500 0.00000
311 13.9025 0.00000
312 13.9025 0.00000
313 13.9660 0.00000
314 13.9660 0.00000
315 14.0572 0.00000
316 14.1271 0.00000
317 14.2125 0.00000
318 14.2757 0.00000
319 14.3873 0.00000
320 14.3956 0.00000
321 14.5867 0.00000
k-point 10 : 0.0000 -0.3333 0.3333
band No. band energies occupation
1 -7.0834 2.00000
2 -6.7284 2.00000
3 -6.6843 2.00000
4 -6.3332 2.00000
5 -6.2921 2.00000
6 -6.2921 2.00000
7 -5.9502 2.00000
8 -5.9502 2.00000
9 -5.9026 2.00000
10 -5.9026 2.00000
11 -5.5661 2.00000
12 -5.5661 2.00000
13 -5.3720 2.00000
14 -5.1759 2.00000
15 -5.0008 2.00000
16 -4.8441 2.00000
17 -4.6584 2.00000
18 -4.6584 2.00000
19 -4.4763 2.00000
20 -4.4428 2.00000
21 -4.4428 2.00000
22 -4.3094 2.00000
23 -4.3094 2.00000
24 -4.2341 2.00000
25 -4.1707 2.00000
26 -4.1707 2.00000
27 -4.1474 2.00000
28 -4.1357 2.00000
29 -4.1357 2.00000
30 -3.9921 2.00000
31 -3.9921 2.00000
32 -3.9223 2.00000
33 -3.8543 2.00000
34 -3.8543 2.00000
35 -3.8178 2.00000
36 -3.8178 2.00000
37 -3.7173 2.00000
38 -3.7173 2.00000
39 -3.6425 2.00000
40 -3.5518 2.00000
41 -3.5518 2.00000
42 -3.5241 2.00000
43 -3.5241 2.00000
44 -3.2766 2.00000
45 -3.2766 2.00000
46 -3.0822 2.00000
47 -3.0822 2.00000
48 -3.0361 2.00000
49 -2.8669 2.00000
50 -2.8669 2.00000
51 -2.8649 2.00000
52 -2.8220 2.00000
53 -2.8220 2.00000
54 -2.6348 2.00000
55 -2.6348 2.00000
56 -2.5165 2.00000
57 -2.5143 2.00000
58 -2.5143 2.00000
59 -2.4523 2.00000
60 -2.4523 2.00000
61 -2.3781 2.00000
62 -2.3781 2.00000
63 -2.3156 2.00000
64 -2.3156 2.00000
65 -0.0790 2.00000
66 -0.0790 2.00000
67 0.0683 2.00000
68 0.2675 2.00000
69 0.2675 2.00000
70 0.3384 2.00000
71 0.3384 2.00000
72 0.3675 2.00000
73 0.3677 2.00000
74 0.5541 2.00000
75 0.5541 2.00000
76 0.6026 2.00000
77 0.6026 2.00000
78 0.6492 2.00000
79 0.7792 2.00000
80 0.7792 2.00000
81 0.8018 2.00000
82 0.8018 2.00000
83 0.8945 2.00000
84 0.8955 2.00000
85 0.8955 2.00000
86 0.9438 2.00000
87 0.9438 2.00000
88 1.0156 2.00000
89 1.0156 2.00000
90 1.0858 2.00000
91 1.0858 2.00000
92 1.1059 2.00000
93 1.1621 2.00000
94 1.1621 2.00000
95 1.2405 2.00000
96 1.2405 2.00000
97 1.2605 2.00000
98 1.3629 2.00000
99 1.3629 2.00000
100 1.6026 2.00000
101 1.6026 2.00000
102 1.8348 2.00000
103 1.8348 2.00000
104 1.8467 2.00000
105 1.8584 2.00000
106 1.8584 2.00000
107 1.9335 2.00000
108 1.9993 2.00000
109 1.9993 2.00000
110 2.1238 2.00000
111 2.1305 2.00000
112 2.1949 2.00000
113 2.1949 2.00000
114 2.3281 2.00000
115 2.3281 2.00000
116 2.7988 2.00000
117 2.7988 2.00000
118 2.9082 2.00000
119 2.9082 2.00000
120 2.9808 2.00000
121 3.0047 2.00000
122 3.0047 2.00000
123 3.1303 2.00000
124 3.1799 2.00000
125 3.1799 2.00000
126 3.3228 2.00000
127 3.3717 2.00000
128 3.3717 2.00000
129 3.5732 2.00000
130 3.5732 2.00000
131 3.6036 2.00000
132 3.6036 2.00000
133 3.6082 2.00000
134 3.6082 2.00000
135 3.6143 2.00000
136 3.6143 2.00000
137 3.6467 2.00000
138 3.6467 2.00000
139 3.6668 2.00000
140 3.6668 2.00000
141 3.8266 2.00000
142 3.8266 2.00000
143 3.9179 2.00000
144 3.9179 2.00000
145 4.0765 2.00000
146 4.0765 2.00000
147 4.0895 2.00000
148 4.0895 2.00000
149 4.1056 2.00000
150 4.1056 2.00000
151 4.1556 2.00000
152 4.2096 2.00000
153 4.2096 2.00000
154 4.3249 2.00000
155 4.3249 2.00000
156 4.3904 2.00000
157 4.3904 2.00000
158 4.4201 2.00000
159 4.4439 2.00000
160 4.4439 2.00000
161 4.5116 2.00000
162 4.5116 2.00000
163 4.5298 2.00000
164 4.5298 2.00000
165 4.5575 2.00000
166 4.5575 2.00000
167 4.5922 2.00000
168 4.5922 2.00000
169 4.7621 2.00000
170 4.7857 2.00000
171 4.7857 2.00000
172 4.8489 2.00000
173 4.8489 2.00000
174 5.0413 2.00000
175 5.1302 2.00000
176 5.1302 2.00000
177 5.1417 2.00000
178 5.1634 2.00000
179 5.1634 2.00000
180 5.1870 2.00000
181 5.1870 2.00000
182 5.3041 2.00000
183 5.3041 2.00000
184 5.3147 2.00000
185 5.3238 2.00000
186 5.3413 2.00000
187 5.3663 2.00000
188 5.3663 2.00000
189 5.5329 2.00000
190 5.5329 2.00000
191 5.6015 2.00000
192 5.6072 2.00000
193 5.6557 2.00000
194 5.8070 2.00000
195 5.8070 2.00000
196 5.8072 2.00000
197 5.8072 2.00000
198 5.8855 2.00000
199 5.8855 2.00000
200 6.0225 2.00000
201 6.0225 2.00000
202 6.0715 2.00000
203 6.0715 2.00000
204 6.0943 2.00000
205 6.0943 2.00000
206 6.1314 2.00000
207 6.1314 2.00000
208 6.1422 2.00000
209 6.1866 2.00000
210 6.2537 2.00000
211 6.2537 2.00000
212 6.2569 2.00000
213 6.2813 2.00000
214 6.2813 2.00000
215 6.2966 2.00000
216 6.3037 2.00000
217 6.3487 2.00000
218 6.3651 2.00000
219 6.3651 2.00000
220 6.4462 2.00000
221 6.4462 2.00000
222 6.4823 2.00000
223 6.4823 2.00000
224 6.5084 2.00000
225 6.5145 2.00000
226 6.5311 2.00000
227 6.5311 2.00000
228 6.5708 2.00000
229 6.5718 2.00000
230 6.5718 2.00000
231 6.5836 2.00000
232 6.7025 2.00000
233 6.7357 2.00000
234 6.7357 2.00000
235 6.7397 2.00000
236 6.8296 2.00000
237 6.9061 2.00000
238 6.9061 2.00000
239 6.9510 2.00000
240 7.0073 2.00000
241 7.0073 2.00000
242 7.0448 2.00000
243 7.1147 2.00000
244 7.1989 2.00000
245 7.1989 2.00000
246 7.2262 2.00000
247 7.2262 2.00000
248 7.3060 2.00000
249 7.3221 2.00000
250 7.3824 2.00000
251 7.3883 2.00000
252 7.3883 2.00000
253 7.6282 2.00000
254 7.6789 2.00000
255 7.6857 2.00000
256 7.9144 2.00000
257 10.7220 0.00000
258 10.8355 0.00000
259 11.0415 0.00000
260 11.0415 0.00000
261 11.1613 0.00000
262 11.1809 0.00000
263 11.1809 0.00000
264 11.3342 0.00000
265 11.6627 0.00000
266 11.6627 0.00000
267 11.6716 0.00000
268 11.6716 0.00000
269 11.8337 0.00000
270 11.8337 0.00000
271 11.9079 0.00000
272 11.9079 0.00000
273 11.9088 0.00000
274 11.9088 0.00000
275 12.0194 0.00000
276 12.0194 0.00000
277 12.1192 0.00000
278 12.1192 0.00000
279 12.2213 0.00000
280 12.2698 0.00000
281 12.2698 0.00000
282 12.4031 0.00000
283 12.4031 0.00000
284 12.4754 0.00000
285 12.4754 0.00000
286 12.5785 0.00000
287 12.5785 0.00000
288 12.7021 0.00000
289 12.8558 0.00000
290 12.8558 0.00000
291 12.8695 0.00000
292 12.8819 0.00000
293 13.0871 0.00000
294 13.0871 0.00000
295 13.1190 0.00000
296 13.2786 0.00000
297 13.2786 0.00000
298 13.2793 0.00000
299 13.2793 0.00000
300 13.3272 0.00000
301 13.3747 0.00000
302 13.3747 0.00000
303 13.5159 0.00000
304 13.6104 0.00000
305 13.6166 0.00000
306 13.6166 0.00000
307 13.7463 0.00000
308 13.8204 0.00000
309 13.8204 0.00000
310 13.8500 0.00000
311 13.9028 0.00000
312 13.9660 0.00000
313 13.9660 0.00000
314 14.0572 0.00000
315 14.1271 0.00000
316 14.1964 0.00000
317 14.2757 0.00000
318 14.2757 0.00000
319 14.3588 0.00000
320 14.5410 0.00000
321 14.5629 0.00000
k-point 11 : 0.3333 0.3333 0.3333
band No. band energies occupation
1 -6.9942 2.00000
2 -6.7284 2.00000
3 -6.6404 2.00000
4 -6.5960 2.00000
5 -6.3785 2.00000
6 -6.3332 2.00000
7 -6.2462 2.00000
8 -5.9877 2.00000
9 -5.6979 2.00000
10 -5.3720 2.00000
11 -5.3186 2.00000
12 -5.2895 2.00000
13 -5.0922 2.00000
14 -5.0464 2.00000
15 -5.0008 2.00000
16 -4.9716 2.00000
17 -4.9202 2.00000
18 -4.8441 2.00000
19 -4.7625 2.00000
20 -4.6834 2.00000
21 -4.6820 2.00000
22 -4.6120 2.00000
23 -4.5214 2.00000
24 -4.3984 2.00000
25 -4.3382 2.00000
26 -4.1707 2.00000
27 -4.1706 2.00000
28 -4.1550 2.00000
29 -4.0723 2.00000
30 -3.9223 2.00000
31 -3.9142 2.00000
32 -3.8543 2.00000
33 -3.8543 2.00000
34 -3.8461 2.00000
35 -3.7545 2.00000
36 -3.6425 2.00000
37 -3.6235 2.00000
38 -3.5724 2.00000
39 -3.5194 2.00000
40 -3.4656 2.00000
41 -3.4274 2.00000
42 -3.3720 2.00000
43 -3.3207 2.00000
44 -3.2508 2.00000
45 -3.1911 2.00000
46 -3.1415 2.00000
47 -3.0838 2.00000
48 -2.9784 2.00000
49 -2.8650 2.00000
50 -2.8220 2.00000
51 -2.8220 2.00000
52 -2.8097 2.00000
53 -2.8065 2.00000
54 -2.6660 2.00000
55 -2.6473 2.00000
56 -2.6193 2.00000
57 -2.5868 2.00000
58 -2.5423 2.00000
59 -2.5153 2.00000
60 -2.4756 2.00000
61 -2.4551 2.00000
62 -2.4153 2.00000
63 -2.3781 2.00000
64 -2.3781 2.00000
65 -0.0069 2.00000
66 0.1402 2.00000
67 0.2737 2.00000
68 0.2823 2.00000
69 0.2849 2.00000
70 0.3384 2.00000
71 0.3384 2.00000
72 0.4321 2.00000
73 0.4406 2.00000
74 0.4554 2.00000
75 0.5204 2.00000
76 0.5383 2.00000
77 0.6026 2.00000
78 0.6026 2.00000
79 0.6492 2.00000
80 0.7058 2.00000
81 0.7155 2.00000
82 0.7999 2.00000
83 0.8461 2.00000
84 0.8945 2.00000
85 0.8954 2.00000
86 0.9345 2.00000
87 1.0082 2.00000
88 1.0268 2.00000
89 1.0479 2.00000
90 1.0506 2.00000
91 1.1258 2.00000
92 1.1517 2.00000
93 1.2129 2.00000
94 1.2405 2.00000
95 1.2405 2.00000
96 1.2557 2.00000
97 1.2605 2.00000
98 1.2820 2.00000
99 1.2835 2.00000
100 1.3688 2.00000
101 1.3741 2.00000
102 1.7954 2.00000
103 1.8348 2.00000
104 1.8348 2.00000
105 1.8637 2.00000
106 1.9534 2.00000
107 1.9879 2.00000
108 2.1238 2.00000
109 2.1305 2.00000
110 2.1405 2.00000
111 2.1610 2.00000
112 2.1730 2.00000
113 2.2054 2.00000
114 2.2159 2.00000
115 2.5235 2.00000
116 2.6536 2.00000
117 2.6559 2.00000
118 2.7596 2.00000
119 2.7978 2.00000
120 2.8042 2.00000
121 2.9647 2.00000
122 2.9809 2.00000
123 3.1102 2.00000
124 3.1171 2.00000
125 3.1280 2.00000
126 3.1303 2.00000
127 3.1387 2.00000
128 3.1940 2.00000
129 3.3717 2.00000
130 3.3717 2.00000
131 3.3717 2.00000
132 3.3896 2.00000
133 3.4505 2.00000
134 3.5352 2.00000
135 3.5732 2.00000
136 3.5732 2.00000
137 3.6467 2.00000
138 3.7289 2.00000
139 3.9179 2.00000
140 3.9179 2.00000
141 3.9681 2.00000
142 3.9772 2.00000
143 3.9876 2.00000
144 4.0205 2.00000
145 4.1556 2.00000
146 4.1653 2.00000
147 4.1753 2.00000
148 4.2230 2.00000
149 4.2657 2.00000
150 4.3075 2.00000
151 4.3461 2.00000
152 4.3508 2.00000
153 4.3662 2.00000
154 4.3861 2.00000
155 4.4198 2.00000
156 4.4468 2.00000
157 4.5004 2.00000
158 4.5091 2.00000
159 4.5116 2.00000
160 4.5116 2.00000
161 4.5368 2.00000
162 4.5755 2.00000
163 4.5883 2.00000
164 4.6930 2.00000
165 4.7105 2.00000
166 4.7621 2.00000
167 4.7858 2.00000
168 4.7858 2.00000
169 4.8868 2.00000
170 4.9144 2.00000
171 4.9520 2.00000
172 4.9552 2.00000
173 5.0484 2.00000
174 5.1227 2.00000
175 5.1339 2.00000
176 5.1418 2.00000
177 5.1562 2.00000
178 5.1768 2.00000
179 5.1956 2.00000
180 5.2056 2.00000
181 5.2616 2.00000
182 5.3041 2.00000
183 5.3041 2.00000
184 5.3089 2.00000
185 5.3147 2.00000
186 5.3231 2.00000
187 5.3239 2.00000
188 5.4254 2.00000
189 5.4343 2.00000
190 5.4823 2.00000
191 5.5274 2.00000
192 5.6046 2.00000
193 5.6072 2.00000
194 5.6434 2.00000
195 5.7284 2.00000
196 5.8069 2.00000
197 5.8186 2.00000
198 5.8409 2.00000
199 5.9298 2.00000
200 5.9314 2.00000
201 5.9428 2.00000
202 5.9811 2.00000
203 6.0246 2.00000
204 6.0627 2.00000
205 6.0798 2.00000
206 6.0839 2.00000
207 6.0965 2.00000
208 6.1313 2.00000
209 6.1314 2.00000
210 6.1422 2.00000
211 6.1485 2.00000
212 6.1529 2.00000
213 6.1867 2.00000
214 6.2055 2.00000
215 6.2569 2.00000
216 6.3445 2.00000
217 6.3461 2.00000
218 6.3589 2.00000
219 6.3838 2.00000
220 6.4031 2.00000
221 6.4462 2.00000
222 6.4462 2.00000
223 6.4711 2.00000
224 6.4986 2.00000
225 6.5083 2.00000
226 6.5476 2.00000
227 6.5578 2.00000
228 6.5601 2.00000
229 6.5708 2.00000
230 6.5815 2.00000
231 6.5836 2.00000
232 6.6309 2.00000
233 6.6318 2.00000
234 6.6539 2.00000
235 6.7025 2.00000
236 6.7504 2.00000
237 6.7760 2.00000
238 6.7762 2.00000
239 6.7904 2.00000
240 6.8074 2.00000
241 6.9226 2.00000
242 6.9462 2.00000
243 7.0364 2.00000
244 7.0448 2.00000
245 7.0988 2.00000
246 7.1154 2.00000
247 7.1738 2.00000
248 7.3220 2.00000
249 7.3824 2.00000
250 7.3887 2.00000
251 7.4084 2.00000
252 7.4359 2.00000
253 7.5145 2.00000
254 7.6424 2.00000
255 7.6857 2.00000
256 7.8107 2.00000
257 10.9323 0.00000
258 11.0577 0.00000
259 11.1492 0.00000
260 11.1613 0.00000
261 11.2911 0.00000
262 11.3062 0.00000
263 11.3342 0.00000
264 11.5406 0.00000
265 11.5474 0.00000
266 11.5844 0.00000
267 11.6237 0.00000
268 11.6665 0.00000
269 11.6716 0.00000
270 11.6716 0.00000
271 11.6868 0.00000
272 11.7752 0.00000
273 11.8156 0.00000
274 11.9079 0.00000
275 11.9080 0.00000
276 11.9775 0.00000
277 12.0297 0.00000
278 12.1170 0.00000
279 12.2471 0.00000
280 12.4312 0.00000
281 12.4498 0.00000
282 12.6715 0.00000
283 12.7021 0.00000
284 12.8239 0.00000
285 12.8819 0.00000
286 12.9562 0.00000
287 12.9943 0.00000
288 13.0191 0.00000
289 13.0287 0.00000
290 13.0605 0.00000
291 13.1190 0.00000
292 13.1224 0.00000
293 13.2220 0.00000
294 13.2224 0.00000
295 13.2786 0.00000
296 13.2786 0.00000
297 13.2824 0.00000
298 13.3273 0.00000
299 13.3307 0.00000
300 13.4679 0.00000
301 13.5790 0.00000
302 13.6120 0.00000
303 13.6645 0.00000
304 13.6722 0.00000
305 13.6921 0.00000
306 13.7032 0.00000
307 13.8114 0.00000
308 13.8398 0.00000
309 13.8499 0.00000
310 13.8834 0.00000
311 13.9006 0.00000
312 13.9025 0.00000
313 13.9025 0.00000
314 14.0526 0.00000
315 14.0572 0.00000
316 14.1457 0.00000
317 14.2125 0.00000
318 14.3096 0.00000
319 14.3299 0.00000
320 14.5496 0.00000
321 14.7080 0.00000
k-point 12 : -0.3333 -0.3333 0.3333
band No. band energies occupation
1 -6.9942 2.00000
2 -6.7284 2.00000
3 -6.6404 2.00000
4 -6.5960 2.00000
5 -6.3785 2.00000
6 -6.3332 2.00000
7 -6.2462 2.00000
8 -5.9877 2.00000
9 -5.6979 2.00000
10 -5.3720 2.00000
11 -5.3186 2.00000
12 -5.2895 2.00000
13 -5.0922 2.00000
14 -5.0464 2.00000
15 -5.0008 2.00000
16 -4.9716 2.00000
17 -4.9202 2.00000
18 -4.8441 2.00000
19 -4.7625 2.00000
20 -4.6834 2.00000
21 -4.6820 2.00000
22 -4.6120 2.00000
23 -4.5214 2.00000
24 -4.3984 2.00000
25 -4.3382 2.00000
26 -4.1707 2.00000
27 -4.1706 2.00000
28 -4.1550 2.00000
29 -4.0723 2.00000
30 -3.9223 2.00000
31 -3.9142 2.00000
32 -3.8543 2.00000
33 -3.8543 2.00000
34 -3.8461 2.00000
35 -3.7545 2.00000
36 -3.6425 2.00000
37 -3.6235 2.00000
38 -3.5724 2.00000
39 -3.5194 2.00000
40 -3.4656 2.00000
41 -3.4274 2.00000
42 -3.3720 2.00000
43 -3.3207 2.00000
44 -3.2508 2.00000
45 -3.1911 2.00000
46 -3.1415 2.00000
47 -3.0838 2.00000
48 -2.9784 2.00000
49 -2.8650 2.00000
50 -2.8220 2.00000
51 -2.8220 2.00000
52 -2.8097 2.00000
53 -2.8065 2.00000
54 -2.6660 2.00000
55 -2.6473 2.00000
56 -2.6193 2.00000
57 -2.5868 2.00000
58 -2.5423 2.00000
59 -2.5153 2.00000
60 -2.4756 2.00000
61 -2.4551 2.00000
62 -2.4153 2.00000
63 -2.3781 2.00000
64 -2.3781 2.00000
65 -0.0069 2.00000
66 0.1402 2.00000
67 0.2737 2.00000
68 0.2823 2.00000
69 0.2849 2.00000
70 0.3384 2.00000
71 0.3384 2.00000
72 0.4321 2.00000
73 0.4406 2.00000
74 0.4554 2.00000
75 0.5204 2.00000
76 0.5382 2.00000
77 0.6026 2.00000
78 0.6026 2.00000
79 0.6492 2.00000
80 0.7058 2.00000
81 0.7155 2.00000
82 0.7999 2.00000
83 0.8461 2.00000
84 0.8945 2.00000
85 0.8955 2.00000
86 0.9345 2.00000
87 1.0082 2.00000
88 1.0268 2.00000
89 1.0479 2.00000
90 1.0506 2.00000
91 1.1258 2.00000
92 1.1517 2.00000
93 1.2129 2.00000
94 1.2405 2.00000
95 1.2405 2.00000
96 1.2557 2.00000
97 1.2605 2.00000
98 1.2820 2.00000
99 1.2835 2.00000
100 1.3688 2.00000
101 1.3741 2.00000
102 1.7954 2.00000
103 1.8348 2.00000
104 1.8348 2.00000
105 1.8637 2.00000
106 1.9534 2.00000
107 1.9879 2.00000
108 2.1238 2.00000
109 2.1305 2.00000
110 2.1405 2.00000
111 2.1610 2.00000
112 2.1730 2.00000
113 2.2054 2.00000
114 2.2159 2.00000
115 2.5235 2.00000
116 2.6536 2.00000
117 2.6559 2.00000
118 2.7596 2.00000
119 2.7978 2.00000
120 2.8041 2.00000
121 2.9647 2.00000
122 2.9808 2.00000
123 3.1102 2.00000
124 3.1171 2.00000
125 3.1280 2.00000
126 3.1303 2.00000
127 3.1387 2.00000
128 3.1940 2.00000
129 3.3717 2.00000
130 3.3717 2.00000
131 3.3717 2.00000
132 3.3896 2.00000
133 3.4505 2.00000
134 3.5352 2.00000
135 3.5732 2.00000
136 3.5732 2.00000
137 3.6467 2.00000
138 3.7289 2.00000
139 3.9179 2.00000
140 3.9179 2.00000
141 3.9681 2.00000
142 3.9772 2.00000
143 3.9875 2.00000
144 4.0205 2.00000
145 4.1556 2.00000
146 4.1653 2.00000
147 4.1753 2.00000
148 4.2230 2.00000
149 4.2657 2.00000
150 4.3075 2.00000
151 4.3461 2.00000
152 4.3508 2.00000
153 4.3662 2.00000
154 4.3861 2.00000
155 4.4198 2.00000
156 4.4468 2.00000
157 4.5004 2.00000
158 4.5091 2.00000
159 4.5116 2.00000
160 4.5116 2.00000
161 4.5368 2.00000
162 4.5755 2.00000
163 4.5883 2.00000
164 4.6930 2.00000
165 4.7105 2.00000
166 4.7621 2.00000
167 4.7858 2.00000
168 4.7858 2.00000
169 4.8868 2.00000
170 4.9144 2.00000
171 4.9520 2.00000
172 4.9552 2.00000
173 5.0484 2.00000
174 5.1227 2.00000
175 5.1339 2.00000
176 5.1417 2.00000
177 5.1562 2.00000
178 5.1768 2.00000
179 5.1956 2.00000
180 5.2056 2.00000
181 5.2616 2.00000
182 5.3041 2.00000
183 5.3041 2.00000
184 5.3089 2.00000
185 5.3147 2.00000
186 5.3231 2.00000
187 5.3239 2.00000
188 5.4254 2.00000
189 5.4343 2.00000
190 5.4823 2.00000
191 5.5274 2.00000
192 5.6046 2.00000
193 5.6072 2.00000
194 5.6434 2.00000
195 5.7284 2.00000
196 5.8069 2.00000
197 5.8186 2.00000
198 5.8409 2.00000
199 5.9298 2.00000
200 5.9314 2.00000
201 5.9428 2.00000
202 5.9811 2.00000
203 6.0246 2.00000
204 6.0627 2.00000
205 6.0798 2.00000
206 6.0839 2.00000
207 6.0965 2.00000
208 6.1313 2.00000
209 6.1314 2.00000
210 6.1422 2.00000
211 6.1485 2.00000
212 6.1529 2.00000
213 6.1867 2.00000
214 6.2055 2.00000
215 6.2569 2.00000
216 6.3445 2.00000
217 6.3461 2.00000
218 6.3589 2.00000
219 6.3838 2.00000
220 6.4031 2.00000
221 6.4462 2.00000
222 6.4462 2.00000
223 6.4711 2.00000
224 6.4986 2.00000
225 6.5083 2.00000
226 6.5476 2.00000
227 6.5578 2.00000
228 6.5601 2.00000
229 6.5708 2.00000
230 6.5815 2.00000
231 6.5836 2.00000
232 6.6309 2.00000
233 6.6318 2.00000
234 6.6539 2.00000
235 6.7025 2.00000
236 6.7504 2.00000
237 6.7760 2.00000
238 6.7762 2.00000
239 6.7904 2.00000
240 6.8074 2.00000
241 6.9226 2.00000
242 6.9462 2.00000
243 7.0364 2.00000
244 7.0448 2.00000
245 7.0989 2.00000
246 7.1154 2.00000
247 7.1738 2.00000
248 7.3220 2.00000
249 7.3824 2.00000
250 7.3887 2.00000
251 7.4084 2.00000
252 7.4359 2.00000
253 7.5145 2.00000
254 7.6424 2.00000
255 7.6857 2.00000
256 7.8107 2.00000
257 10.9323 0.00000
258 11.0577 0.00000
259 11.1492 0.00000
260 11.1613 0.00000
261 11.2911 0.00000
262 11.3063 0.00000
263 11.3342 0.00000
264 11.5406 0.00000
265 11.5474 0.00000
266 11.5844 0.00000
267 11.6237 0.00000
268 11.6665 0.00000
269 11.6716 0.00000
270 11.6716 0.00000
271 11.6868 0.00000
272 11.7752 0.00000
273 11.8156 0.00000
274 11.9079 0.00000
275 11.9079 0.00000
276 11.9775 0.00000
277 12.0297 0.00000
278 12.1170 0.00000
279 12.2471 0.00000
280 12.4312 0.00000
281 12.4498 0.00000
282 12.6715 0.00000
283 12.7021 0.00000
284 12.8239 0.00000
285 12.8819 0.00000
286 12.9562 0.00000
287 12.9943 0.00000
288 13.0191 0.00000
289 13.0287 0.00000
290 13.0605 0.00000
291 13.1190 0.00000
292 13.1224 0.00000
293 13.2220 0.00000
294 13.2224 0.00000
295 13.2786 0.00000
296 13.2786 0.00000
297 13.2824 0.00000
298 13.3273 0.00000
299 13.3307 0.00000
300 13.4679 0.00000
301 13.5790 0.00000
302 13.6120 0.00000
303 13.6645 0.00000
304 13.6722 0.00000
305 13.6921 0.00000
306 13.7031 0.00000
307 13.8114 0.00000
308 13.8419 0.00000
309 13.8595 0.00000
310 13.8834 0.00000
311 13.9006 0.00000
312 13.9025 0.00000
313 13.9033 0.00000
314 14.0525 0.00000
315 14.0572 0.00000
316 14.0751 0.00000
317 14.1458 0.00000
318 14.1529 0.00000
319 14.2125 0.00000
320 14.3096 0.00000
321 14.3303 0.00000
k-point 13 : -0.3333 0.3333 -0.3333
band No. band energies occupation
1 -6.9942 2.00000
2 -6.7284 2.00000
3 -6.6404 2.00000
4 -6.5960 2.00000
5 -6.3785 2.00000
6 -6.3332 2.00000
7 -6.2462 2.00000
8 -5.9877 2.00000
9 -5.6979 2.00000
10 -5.3720 2.00000
11 -5.3186 2.00000
12 -5.2895 2.00000
13 -5.0922 2.00000
14 -5.0464 2.00000
15 -5.0008 2.00000
16 -4.9716 2.00000
17 -4.9202 2.00000
18 -4.8441 2.00000
19 -4.7625 2.00000
20 -4.6834 2.00000
21 -4.6820 2.00000
22 -4.6120 2.00000
23 -4.5214 2.00000
24 -4.3984 2.00000
25 -4.3382 2.00000
26 -4.1707 2.00000
27 -4.1706 2.00000
28 -4.1550 2.00000
29 -4.0723 2.00000
30 -3.9223 2.00000
31 -3.9142 2.00000
32 -3.8543 2.00000
33 -3.8543 2.00000
34 -3.8461 2.00000
35 -3.7545 2.00000
36 -3.6425 2.00000
37 -3.6235 2.00000
38 -3.5724 2.00000
39 -3.5194 2.00000
40 -3.4656 2.00000
41 -3.4274 2.00000
42 -3.3720 2.00000
43 -3.3207 2.00000
44 -3.2508 2.00000
45 -3.1911 2.00000
46 -3.1415 2.00000
47 -3.0838 2.00000
48 -2.9784 2.00000
49 -2.8650 2.00000
50 -2.8220 2.00000
51 -2.8220 2.00000
52 -2.8097 2.00000
53 -2.8065 2.00000
54 -2.6660 2.00000
55 -2.6473 2.00000
56 -2.6193 2.00000
57 -2.5868 2.00000
58 -2.5423 2.00000
59 -2.5153 2.00000
60 -2.4756 2.00000
61 -2.4551 2.00000
62 -2.4153 2.00000
63 -2.3781 2.00000
64 -2.3781 2.00000
65 -0.0069 2.00000
66 0.1402 2.00000
67 0.2737 2.00000
68 0.2823 2.00000
69 0.2849 2.00000
70 0.3384 2.00000
71 0.3384 2.00000
72 0.4321 2.00000
73 0.4406 2.00000
74 0.4554 2.00000
75 0.5204 2.00000
76 0.5382 2.00000
77 0.6026 2.00000
78 0.6026 2.00000
79 0.6492 2.00000
80 0.7058 2.00000
81 0.7155 2.00000
82 0.7999 2.00000
83 0.8461 2.00000
84 0.8945 2.00000
85 0.8955 2.00000
86 0.9345 2.00000
87 1.0082 2.00000
88 1.0268 2.00000
89 1.0479 2.00000
90 1.0506 2.00000
91 1.1258 2.00000
92 1.1517 2.00000
93 1.2129 2.00000
94 1.2405 2.00000
95 1.2405 2.00000
96 1.2557 2.00000
97 1.2605 2.00000
98 1.2820 2.00000
99 1.2835 2.00000
100 1.3688 2.00000
101 1.3741 2.00000
102 1.7954 2.00000
103 1.8348 2.00000
104 1.8348 2.00000
105 1.8637 2.00000
106 1.9534 2.00000
107 1.9879 2.00000
108 2.1238 2.00000
109 2.1305 2.00000
110 2.1405 2.00000
111 2.1610 2.00000
112 2.1730 2.00000
113 2.2054 2.00000
114 2.2159 2.00000
115 2.5235 2.00000
116 2.6536 2.00000
117 2.6559 2.00000
118 2.7596 2.00000
119 2.7978 2.00000
120 2.8041 2.00000
121 2.9647 2.00000
122 2.9808 2.00000
123 3.1102 2.00000
124 3.1171 2.00000
125 3.1280 2.00000
126 3.1303 2.00000
127 3.1387 2.00000
128 3.1940 2.00000
129 3.3717 2.00000
130 3.3717 2.00000
131 3.3717 2.00000
132 3.3896 2.00000
133 3.4505 2.00000
134 3.5352 2.00000
135 3.5732 2.00000
136 3.5732 2.00000
137 3.6467 2.00000
138 3.7289 2.00000
139 3.9179 2.00000
140 3.9179 2.00000
141 3.9681 2.00000
142 3.9772 2.00000
143 3.9875 2.00000
144 4.0205 2.00000
145 4.1556 2.00000
146 4.1653 2.00000
147 4.1753 2.00000
148 4.2230 2.00000
149 4.2657 2.00000
150 4.3075 2.00000
151 4.3461 2.00000
152 4.3508 2.00000
153 4.3662 2.00000
154 4.3861 2.00000
155 4.4198 2.00000
156 4.4468 2.00000
157 4.5004 2.00000
158 4.5091 2.00000
159 4.5116 2.00000
160 4.5116 2.00000
161 4.5368 2.00000
162 4.5755 2.00000
163 4.5883 2.00000
164 4.6930 2.00000
165 4.7105 2.00000
166 4.7621 2.00000
167 4.7858 2.00000
168 4.7858 2.00000
169 4.8868 2.00000
170 4.9144 2.00000
171 4.9520 2.00000
172 4.9552 2.00000
173 5.0484 2.00000
174 5.1227 2.00000
175 5.1339 2.00000
176 5.1417 2.00000
177 5.1562 2.00000
178 5.1768 2.00000
179 5.1956 2.00000
180 5.2056 2.00000
181 5.2616 2.00000
182 5.3041 2.00000
183 5.3041 2.00000
184 5.3089 2.00000
185 5.3147 2.00000
186 5.3231 2.00000
187 5.3239 2.00000
188 5.4254 2.00000
189 5.4343 2.00000
190 5.4823 2.00000
191 5.5274 2.00000
192 5.6046 2.00000
193 5.6072 2.00000
194 5.6434 2.00000
195 5.7284 2.00000
196 5.8069 2.00000
197 5.8186 2.00000
198 5.8409 2.00000
199 5.9298 2.00000
200 5.9314 2.00000
201 5.9428 2.00000
202 5.9811 2.00000
203 6.0246 2.00000
204 6.0627 2.00000
205 6.0798 2.00000
206 6.0839 2.00000
207 6.0965 2.00000
208 6.1313 2.00000
209 6.1314 2.00000
210 6.1422 2.00000
211 6.1485 2.00000
212 6.1529 2.00000
213 6.1867 2.00000
214 6.2055 2.00000
215 6.2569 2.00000
216 6.3445 2.00000
217 6.3461 2.00000
218 6.3589 2.00000
219 6.3838 2.00000
220 6.4031 2.00000
221 6.4462 2.00000
222 6.4462 2.00000
223 6.4711 2.00000
224 6.4986 2.00000
225 6.5083 2.00000
226 6.5476 2.00000
227 6.5578 2.00000
228 6.5601 2.00000
229 6.5708 2.00000
230 6.5815 2.00000
231 6.5836 2.00000
232 6.6309 2.00000
233 6.6318 2.00000
234 6.6539 2.00000
235 6.7025 2.00000
236 6.7504 2.00000
237 6.7760 2.00000
238 6.7762 2.00000
239 6.7904 2.00000
240 6.8074 2.00000
241 6.9226 2.00000
242 6.9462 2.00000
243 7.0364 2.00000
244 7.0448 2.00000
245 7.0989 2.00000
246 7.1154 2.00000
247 7.1738 2.00000
248 7.3220 2.00000
249 7.3824 2.00000
250 7.3887 2.00000
251 7.4084 2.00000
252 7.4359 2.00000
253 7.5145 2.00000
254 7.6424 2.00000
255 7.6857 2.00000
256 7.8107 2.00000
257 10.9323 0.00000
258 11.0577 0.00000
259 11.1492 0.00000
260 11.1613 0.00000
261 11.2911 0.00000
262 11.3063 0.00000
263 11.3342 0.00000
264 11.5406 0.00000
265 11.5474 0.00000
266 11.5844 0.00000
267 11.6237 0.00000
268 11.6665 0.00000
269 11.6716 0.00000
270 11.6716 0.00000
271 11.6868 0.00000
272 11.7752 0.00000
273 11.8156 0.00000
274 11.9079 0.00000
275 11.9079 0.00000
276 11.9775 0.00000
277 12.0297 0.00000
278 12.1170 0.00000
279 12.2471 0.00000
280 12.4312 0.00000
281 12.4498 0.00000
282 12.6715 0.00000
283 12.7021 0.00000
284 12.8239 0.00000
285 12.8819 0.00000
286 12.9562 0.00000
287 12.9943 0.00000
288 13.0191 0.00000
289 13.0287 0.00000
290 13.0605 0.00000
291 13.1190 0.00000
292 13.1224 0.00000
293 13.2220 0.00000
294 13.2224 0.00000
295 13.2786 0.00000
296 13.2786 0.00000
297 13.2824 0.00000
298 13.3273 0.00000
299 13.3307 0.00000
300 13.4679 0.00000
301 13.5790 0.00000
302 13.6120 0.00000
303 13.6645 0.00000
304 13.6722 0.00000
305 13.6921 0.00000
306 13.7032 0.00000
307 13.8114 0.00000
308 13.8398 0.00000
309 13.8834 0.00000
310 13.9006 0.00000
311 13.9025 0.00000
312 13.9025 0.00000
313 14.0392 0.00000
314 14.0536 0.00000
315 14.0572 0.00000
316 14.0751 0.00000
317 14.1529 0.00000
318 14.3096 0.00000
319 14.3298 0.00000
320 14.5511 0.00000
321 14.6938 0.00000
k-point 14 : 0.3333 -0.3333 -0.3333
band No. band energies occupation
1 -6.9942 2.00000
2 -6.7284 2.00000
3 -6.6404 2.00000
4 -6.5960 2.00000
5 -6.3785 2.00000
6 -6.3332 2.00000
7 -6.2462 2.00000
8 -5.9877 2.00000
9 -5.6979 2.00000
10 -5.3720 2.00000
11 -5.3186 2.00000
12 -5.2895 2.00000
13 -5.0922 2.00000
14 -5.0464 2.00000
15 -5.0008 2.00000
16 -4.9716 2.00000
17 -4.9202 2.00000
18 -4.8441 2.00000
19 -4.7625 2.00000
20 -4.6834 2.00000
21 -4.6820 2.00000
22 -4.6120 2.00000
23 -4.5214 2.00000
24 -4.3984 2.00000
25 -4.3382 2.00000
26 -4.1707 2.00000
27 -4.1706 2.00000
28 -4.1550 2.00000
29 -4.0723 2.00000
30 -3.9223 2.00000
31 -3.9142 2.00000
32 -3.8543 2.00000
33 -3.8543 2.00000
34 -3.8461 2.00000
35 -3.7545 2.00000
36 -3.6425 2.00000
37 -3.6235 2.00000
38 -3.5724 2.00000
39 -3.5194 2.00000
40 -3.4656 2.00000
41 -3.4274 2.00000
42 -3.3720 2.00000
43 -3.3207 2.00000
44 -3.2508 2.00000
45 -3.1911 2.00000
46 -3.1415 2.00000
47 -3.0838 2.00000
48 -2.9784 2.00000
49 -2.8650 2.00000
50 -2.8220 2.00000
51 -2.8220 2.00000
52 -2.8097 2.00000
53 -2.8065 2.00000
54 -2.6660 2.00000
55 -2.6473 2.00000
56 -2.6193 2.00000
57 -2.5868 2.00000
58 -2.5423 2.00000
59 -2.5153 2.00000
60 -2.4756 2.00000
61 -2.4551 2.00000
62 -2.4153 2.00000
63 -2.3781 2.00000
64 -2.3781 2.00000
65 -0.0069 2.00000
66 0.1402 2.00000
67 0.2737 2.00000
68 0.2823 2.00000
69 0.2849 2.00000
70 0.3384 2.00000
71 0.3384 2.00000
72 0.4321 2.00000
73 0.4406 2.00000
74 0.4554 2.00000
75 0.5204 2.00000
76 0.5383 2.00000
77 0.6026 2.00000
78 0.6026 2.00000
79 0.6492 2.00000
80 0.7058 2.00000
81 0.7155 2.00000
82 0.7999 2.00000
83 0.8461 2.00000
84 0.8945 2.00000
85 0.8954 2.00000
86 0.9345 2.00000
87 1.0082 2.00000
88 1.0268 2.00000
89 1.0479 2.00000
90 1.0506 2.00000
91 1.1258 2.00000
92 1.1517 2.00000
93 1.2129 2.00000
94 1.2405 2.00000
95 1.2405 2.00000
96 1.2557 2.00000
97 1.2605 2.00000
98 1.2820 2.00000
99 1.2835 2.00000
100 1.3688 2.00000
101 1.3741 2.00000
102 1.7954 2.00000
103 1.8348 2.00000
104 1.8348 2.00000
105 1.8637 2.00000
106 1.9534 2.00000
107 1.9879 2.00000
108 2.1238 2.00000
109 2.1305 2.00000
110 2.1405 2.00000
111 2.1610 2.00000
112 2.1730 2.00000
113 2.2054 2.00000
114 2.2159 2.00000
115 2.5235 2.00000
116 2.6536 2.00000
117 2.6559 2.00000
118 2.7596 2.00000
119 2.7978 2.00000
120 2.8042 2.00000
121 2.9647 2.00000
122 2.9809 2.00000
123 3.1102 2.00000
124 3.1171 2.00000
125 3.1280 2.00000
126 3.1303 2.00000
127 3.1387 2.00000
128 3.1940 2.00000
129 3.3717 2.00000
130 3.3717 2.00000
131 3.3717 2.00000
132 3.3896 2.00000
133 3.4505 2.00000
134 3.5352 2.00000
135 3.5732 2.00000
136 3.5732 2.00000
137 3.6467 2.00000
138 3.7289 2.00000
139 3.9179 2.00000
140 3.9179 2.00000
141 3.9681 2.00000
142 3.9772 2.00000
143 3.9876 2.00000
144 4.0205 2.00000
145 4.1556 2.00000
146 4.1653 2.00000
147 4.1753 2.00000
148 4.2230 2.00000
149 4.2657 2.00000
150 4.3075 2.00000
151 4.3461 2.00000
152 4.3508 2.00000
153 4.3662 2.00000
154 4.3861 2.00000
155 4.4198 2.00000
156 4.4468 2.00000
157 4.5004 2.00000
158 4.5091 2.00000
159 4.5116 2.00000
160 4.5116 2.00000
161 4.5368 2.00000
162 4.5755 2.00000
163 4.5883 2.00000
164 4.6930 2.00000
165 4.7105 2.00000
166 4.7621 2.00000
167 4.7858 2.00000
168 4.7858 2.00000
169 4.8868 2.00000
170 4.9144 2.00000
171 4.9520 2.00000
172 4.9552 2.00000
173 5.0484 2.00000
174 5.1227 2.00000
175 5.1339 2.00000
176 5.1418 2.00000
177 5.1562 2.00000
178 5.1768 2.00000
179 5.1956 2.00000
180 5.2056 2.00000
181 5.2616 2.00000
182 5.3041 2.00000
183 5.3041 2.00000
184 5.3089 2.00000
185 5.3147 2.00000
186 5.3231 2.00000
187 5.3239 2.00000
188 5.4254 2.00000
189 5.4343 2.00000
190 5.4823 2.00000
191 5.5274 2.00000
192 5.6046 2.00000
193 5.6072 2.00000
194 5.6434 2.00000
195 5.7284 2.00000
196 5.8069 2.00000
197 5.8186 2.00000
198 5.8409 2.00000
199 5.9298 2.00000
200 5.9314 2.00000
201 5.9428 2.00000
202 5.9811 2.00000
203 6.0246 2.00000
204 6.0627 2.00000
205 6.0798 2.00000
206 6.0839 2.00000
207 6.0965 2.00000
208 6.1313 2.00000
209 6.1314 2.00000
210 6.1422 2.00000
211 6.1485 2.00000
212 6.1529 2.00000
213 6.1867 2.00000
214 6.2055 2.00000
215 6.2569 2.00000
216 6.3445 2.00000
217 6.3461 2.00000
218 6.3589 2.00000
219 6.3838 2.00000
220 6.4031 2.00000
221 6.4462 2.00000
222 6.4462 2.00000
223 6.4711 2.00000
224 6.4986 2.00000
225 6.5083 2.00000
226 6.5476 2.00000
227 6.5578 2.00000
228 6.5601 2.00000
229 6.5708 2.00000
230 6.5815 2.00000
231 6.5836 2.00000
232 6.6309 2.00000
233 6.6318 2.00000
234 6.6539 2.00000
235 6.7025 2.00000
236 6.7504 2.00000
237 6.7760 2.00000
238 6.7762 2.00000
239 6.7904 2.00000
240 6.8074 2.00000
241 6.9226 2.00000
242 6.9462 2.00000
243 7.0364 2.00000
244 7.0448 2.00000
245 7.0988 2.00000
246 7.1154 2.00000
247 7.1738 2.00000
248 7.3220 2.00000
249 7.3824 2.00000
250 7.3887 2.00000
251 7.4084 2.00000
252 7.4359 2.00000
253 7.5145 2.00000
254 7.6424 2.00000
255 7.6857 2.00000
256 7.8107 2.00000
257 10.9323 0.00000
258 11.0577 0.00000
259 11.1492 0.00000
260 11.1613 0.00000
261 11.2911 0.00000
262 11.3062 0.00000
263 11.3342 0.00000
264 11.5406 0.00000
265 11.5474 0.00000
266 11.5844 0.00000
267 11.6237 0.00000
268 11.6665 0.00000
269 11.6716 0.00000
270 11.6716 0.00000
271 11.6868 0.00000
272 11.7752 0.00000
273 11.8156 0.00000
274 11.9079 0.00000
275 11.9080 0.00000
276 11.9775 0.00000
277 12.0297 0.00000
278 12.1170 0.00000
279 12.2471 0.00000
280 12.4312 0.00000
281 12.4498 0.00000
282 12.6715 0.00000
283 12.7021 0.00000
284 12.8239 0.00000
285 12.8819 0.00000
286 12.9562 0.00000
287 12.9943 0.00000
288 13.0191 0.00000
289 13.0287 0.00000
290 13.0605 0.00000
291 13.1190 0.00000
292 13.1224 0.00000
293 13.2220 0.00000
294 13.2224 0.00000
295 13.2786 0.00000
296 13.2786 0.00000
297 13.2824 0.00000
298 13.3273 0.00000
299 13.3307 0.00000
300 13.4679 0.00000
301 13.5790 0.00000
302 13.6120 0.00000
303 13.6645 0.00000
304 13.6722 0.00000
305 13.6921 0.00000
306 13.7032 0.00000
307 13.8114 0.00000
308 13.8398 0.00000
309 13.8802 0.00000
310 13.8834 0.00000
311 13.9006 0.00000
312 13.9025 0.00000
313 13.9026 0.00000
314 14.0526 0.00000
315 14.0572 0.00000
316 14.0751 0.00000
317 14.1458 0.00000
318 14.2125 0.00000
319 14.3096 0.00000
320 14.3259 0.00000
321 14.6117 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 -0.000 0.001 0.000 -0.000 0.001 0.000
25.218 35.186 -0.000 0.001 0.000 -0.000 0.001 0.000
-0.000 -0.000 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
-0.000 -0.000 7.679 0.000 0.000 14.317 0.000 0.000
0.001 0.001 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
7.934 -3.577 0.000 -0.041 -0.000 -0.000 0.016 -0.000
-3.577 1.753 -0.000 0.023 0.000 0.000 -0.008 -0.000
0.000 -0.000 3.942 0.000 -0.000 -1.067 -0.000 0.000
-0.041 0.023 0.000 3.911 0.000 0.000 -1.055 0.000
-0.000 0.000 -0.000 0.000 3.942 0.000 -0.000 -1.067
-0.000 0.000 -1.067 0.000 0.000 0.304 0.000 -0.000
0.016 -0.008 -0.000 -1.055 -0.000 0.000 0.300 0.000
-0.000 -0.000 0.000 0.000 -1.067 -0.000 0.000 0.304
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 1.1797: real time 1.1803
FORLOC: cpu time 0.0170: real time 0.0170
FORNL : cpu time 6.2330: real time 6.2351
STRESS: cpu time 15.2035: real time 15.2113
FORCOR: cpu time 0.0364: real time 0.0365
FORHAR: cpu time 0.0121: real time 0.0121
MIXING: cpu time 0.0492: real time 0.0493
OFIELD: cpu time 0.0000: real time 0.0000
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 -6078.41366 -6078.30692 -6003.80278 0.00000 0.00030 0.00000
Hartree 671.78719 671.80936 714.66199 -0.00000 0.00003 0.00000
E(xc) -1819.53133 -1819.53226 -1817.89544 -0.00000 -0.00000 0.00000
Local -1292.01243 -1292.13963 -1400.67216 0.00000 -0.00030 -0.00000
n-local 2163.14723 2163.15464 2149.48596 -0.00000 0.00004 0.00000
augment -367.26926 -367.27483 -366.60807 -0.00000 -0.00000 -0.00000
Kinetic 6012.68870 6012.67323 6015.08000 0.00000 -0.00005 -0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.58615 0.57329 0.43922 0.00000 0.00001 -0.00000
in kB 0.70301 0.68758 0.52678 0.00000 0.00001 -0.00000
external pressure = 0.64 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
-----------------------------------------------------------------------------------------------
-.857E-09 0.392E-03 -.114E+01 -.421E-10 -.585E-04 0.899E+00 0.981E-09 -.246E-03 0.239E+00 -.559E-09 -.811E-08 0.378E-06
0.381E-08 -.115E-02 -.114E+01 -.422E-10 0.796E-03 0.899E+00 0.110E-07 0.399E-03 0.239E+00 -.147E-07 0.593E-08 0.517E-06
-.636E-08 0.970E-03 -.850E+00 0.726E-09 -.608E-03 0.933E+00 0.116E-08 -.403E-03 -.822E-01 0.393E-08 -.196E-07 -.297E-06
-.147E-07 -.124E-02 -.850E+00 0.726E-09 0.870E-03 0.933E+00 0.522E-08 0.373E-03 -.822E-01 0.697E-08 -.231E-07 -.649E-06
-.396E-08 0.133E-02 -.114E+01 0.721E-09 -.993E-03 0.899E+00 -.583E-09 -.391E-03 0.239E+00 0.285E-08 0.801E-08 0.402E-06
-.156E-07 -.131E-02 -.114E+01 0.721E-09 0.929E-03 0.899E+00 0.709E-08 0.418E-03 0.239E+00 0.637E-08 -.167E-07 0.499E-06
-.511E-08 0.112E-02 -.850E+00 -.431E-10 -.763E-03 0.933E+00 -.158E-09 -.414E-03 -.822E-01 0.515E-08 0.158E-07 -.300E-06
-.111E-07 -.828E-03 -.849E+00 -.431E-10 0.545E-03 0.932E+00 0.742E-08 0.303E-03 -.823E-01 0.195E-08 0.221E-07 -.675E-06
-.478E-08 0.130E-02 -.114E+01 -.422E-10 -.947E-03 0.899E+00 -.629E-09 -.398E-03 0.239E+00 0.497E-08 -.591E-08 0.372E-06
0.598E-08 -.120E-02 -.114E+01 -.421E-10 0.839E-03 0.899E+00 0.119E-07 0.404E-03 0.239E+00 -.181E-07 0.756E-09 0.516E-06
-.475E-08 0.119E-02 -.850E+00 0.726E-09 -.834E-03 0.933E+00 0.752E-09 -.413E-03 -.822E-01 0.276E-08 -.152E-07 -.300E-06
-.924E-08 -.102E-02 -.850E+00 0.726E-09 0.670E-03 0.932E+00 0.855E-08 0.409E-03 -.823E-01 -.203E-08 -.250E-07 -.651E-06
-.716E-08 0.137E-02 -.114E+01 0.721E-09 -.102E-02 0.899E+00 -.996E-09 -.413E-03 0.239E+00 0.642E-08 0.111E-07 0.399E-06
-.174E-07 -.115E-02 -.114E+01 0.721E-09 0.786E-03 0.899E+00 0.626E-08 0.402E-03 0.239E+00 0.955E-08 -.124E-07 0.501E-06
-.495E-08 0.119E-02 -.850E+00 -.431E-10 -.832E-03 0.933E+00 0.149E-08 -.413E-03 -.822E-01 0.346E-08 0.162E-07 -.300E-06
-.143E-07 -.102E-02 -.850E+00 -.430E-10 0.669E-03 0.932E+00 0.463E-08 0.409E-03 -.822E-01 0.801E-08 0.286E-07 -.669E-06
-.193E-08 0.392E-03 -.114E+01 -.121E-09 -.585E-04 0.899E+00 0.195E-09 -.246E-03 0.239E+00 0.981E-09 -.104E-07 0.371E-06
-.159E-07 -.115E-02 -.114E+01 -.121E-09 0.796E-03 0.899E+00 0.502E-08 0.399E-03 0.239E+00 0.964E-08 0.916E-08 0.516E-06
0.171E-08 0.970E-03 -.850E+00 -.139E-09 -.608E-03 0.933E+00 0.301E-08 -.403E-03 -.822E-01 -.452E-08 -.131E-07 -.297E-06
-.429E-08 -.124E-02 -.850E+00 -.139E-09 0.870E-03 0.933E+00 0.975E-08 0.373E-03 -.822E-01 -.688E-08 -.313E-07 -.673E-06
0.134E-08 0.133E-02 -.114E+01 -.136E-09 -.993E-03 0.899E+00 0.102E-08 -.391E-03 0.239E+00 -.270E-08 0.108E-07 0.403E-06
-.430E-08 -.131E-02 -.114E+01 -.136E-09 0.929E-03 0.899E+00 0.924E-08 0.418E-03 0.239E+00 -.522E-08 0.234E-08 0.511E-06
0.216E-08 0.112E-02 -.850E+00 -.120E-09 -.763E-03 0.933E+00 0.252E-08 -.414E-03 -.822E-01 -.508E-08 0.120E-07 -.300E-06
-.934E-08 -.828E-03 -.849E+00 -.120E-09 0.545E-03 0.932E+00 0.605E-08 0.303E-03 -.823E-01 0.186E-08 0.322E-07 -.680E-06
0.363E-08 0.130E-02 -.114E+01 -.121E-09 -.947E-03 0.899E+00 0.222E-08 -.398E-03 0.239E+00 -.645E-08 -.837E-08 0.376E-06
-.213E-07 -.120E-02 -.114E+01 -.121E-09 0.839E-03 0.899E+00 0.222E-08 0.404E-03 0.239E+00 0.176E-07 0.117E-07 0.515E-06
0.841E-09 0.119E-02 -.850E+00 -.139E-09 -.834E-03 0.933E+00 0.236E-08 -.413E-03 -.822E-01 -.345E-08 -.112E-07 -.294E-06
-.833E-08 -.102E-02 -.850E+00 -.139E-09 0.670E-03 0.932E+00 0.559E-08 0.409E-03 -.823E-01 0.182E-08 -.267E-07 -.670E-06
0.152E-08 0.137E-02 -.114E+01 -.136E-09 -.102E-02 0.899E+00 0.139E-08 -.413E-03 0.239E+00 -.336E-08 0.635E-08 0.407E-06
-.159E-08 -.115E-02 -.114E+01 -.136E-09 0.786E-03 0.899E+00 0.108E-07 0.402E-03 0.239E+00 -.923E-08 0.298E-08 0.509E-06
0.187E-08 0.119E-02 -.850E+00 -.120E-09 -.832E-03 0.933E+00 0.239E-08 -.413E-03 -.822E-01 -.489E-08 0.110E-07 -.299E-06
-.476E-08 -.102E-02 -.850E+00 -.120E-09 0.669E-03 0.932E+00 0.934E-08 0.409E-03 -.822E-01 -.647E-08 0.274E-07 -.681E-06
0.432E-08 0.392E-03 -.114E+01 -.121E-09 -.585E-04 0.899E+00 0.219E-08 -.246E-03 0.239E+00 -.660E-08 -.681E-08 0.381E-06
-.217E-08 -.115E-02 -.114E+01 -.121E-09 0.796E-03 0.899E+00 0.981E-08 0.399E-03 0.239E+00 -.803E-08 0.501E-08 0.518E-06
-.334E-08 0.970E-03 -.850E+00 -.123E-09 -.608E-03 0.933E+00 0.579E-09 -.403E-03 -.822E-01 0.228E-08 -.167E-07 -.295E-06
-.148E-07 -.124E-02 -.850E+00 -.123E-09 0.870E-03 0.933E+00 0.515E-08 0.373E-03 -.822E-01 0.801E-08 -.238E-07 -.650E-06
-.327E-08 0.133E-02 -.114E+01 -.123E-09 -.993E-03 0.899E+00 0.845E-09 -.391E-03 0.239E+00 0.163E-08 0.619E-08 0.407E-06
-.127E-07 -.131E-02 -.114E+01 -.123E-09 0.929E-03 0.899E+00 0.624E-08 0.418E-03 0.239E+00 0.487E-08 -.175E-07 0.498E-06
-.521E-08 0.112E-02 -.850E+00 -.120E-09 -.763E-03 0.933E+00 0.856E-09 -.414E-03 -.822E-01 0.369E-08 0.175E-07 -.300E-06
-.834E-08 -.828E-03 -.849E+00 -.120E-09 0.545E-03 0.932E+00 0.691E-08 0.303E-03 -.823E-01 -.608E-09 0.248E-07 -.678E-06
-.380E-08 0.130E-02 -.114E+01 -.121E-09 -.947E-03 0.899E+00 -.437E-09 -.398E-03 0.239E+00 0.417E-08 -.599E-08 0.378E-06
0.491E-08 -.120E-02 -.114E+01 -.121E-09 0.839E-03 0.899E+00 0.134E-07 0.404E-03 0.239E+00 -.183E-07 0.565E-10 0.514E-06
-.473E-08 0.119E-02 -.850E+00 -.123E-09 -.834E-03 0.933E+00 0.352E-09 -.413E-03 -.822E-01 0.426E-08 -.153E-07 -.301E-06
-.111E-07 -.102E-02 -.850E+00 -.123E-09 0.670E-03 0.932E+00 0.620E-08 0.409E-03 -.823E-01 0.298E-08 -.270E-07 -.659E-06
-.283E-08 0.137E-02 -.114E+01 -.123E-09 -.102E-02 0.899E+00 0.617E-09 -.413E-03 0.239E+00 0.148E-08 0.101E-07 0.400E-06
-.158E-07 -.115E-02 -.114E+01 -.123E-09 0.786E-03 0.899E+00 0.486E-08 0.402E-03 0.239E+00 0.989E-08 -.756E-08 0.501E-06
-.859E-08 0.119E-02 -.850E+00 -.120E-09 -.832E-03 0.933E+00 0.935E-09 -.413E-03 -.822E-01 0.760E-08 0.120E-07 -.302E-06
-.163E-07 -.102E-02 -.850E+00 -.120E-09 0.669E-03 0.932E+00 0.334E-08 0.409E-03 -.822E-01 0.114E-07 0.277E-07 -.673E-06
-.699E-08 0.392E-03 -.114E+01 -.422E-10 -.585E-04 0.899E+00 0.456E-10 -.246E-03 0.239E+00 0.620E-08 -.924E-08 0.374E-06
-.199E-07 -.115E-02 -.114E+01 -.421E-10 0.796E-03 0.899E+00 0.422E-08 0.399E-03 0.239E+00 0.141E-07 0.128E-07 0.515E-06
-.120E-08 0.970E-03 -.850E+00 -.139E-09 -.608E-03 0.933E+00 0.121E-08 -.403E-03 -.822E-01 -.349E-09 -.157E-07 -.303E-06
-.517E-08 -.124E-02 -.850E+00 -.139E-09 0.870E-03 0.933E+00 0.105E-07 0.373E-03 -.822E-01 -.686E-08 -.367E-07 -.677E-06
0.297E-09 0.133E-02 -.114E+01 -.136E-09 -.993E-03 0.899E+00 0.132E-08 -.391E-03 0.239E+00 -.190E-08 0.113E-07 0.406E-06
-.443E-08 -.131E-02 -.114E+01 -.136E-09 0.929E-03 0.899E+00 0.821E-08 0.418E-03 0.239E+00 -.482E-08 0.418E-08 0.511E-06
0.302E-10 0.112E-02 -.850E+00 -.431E-10 -.763E-03 0.933E+00 0.204E-08 -.414E-03 -.822E-01 -.238E-08 0.147E-07 -.301E-06
-.798E-08 -.828E-03 -.849E+00 -.431E-10 0.545E-03 0.932E+00 0.812E-08 0.303E-03 -.823E-01 -.204E-08 0.313E-07 -.679E-06
-.259E-09 0.130E-02 -.114E+01 -.421E-10 -.947E-03 0.899E+00 0.254E-08 -.398E-03 0.239E+00 -.299E-08 -.122E-07 0.378E-06
-.238E-07 -.120E-02 -.114E+01 -.421E-10 0.839E-03 0.899E+00 0.242E-08 0.404E-03 0.239E+00 0.196E-07 0.959E-08 0.518E-06
-.138E-09 0.119E-02 -.850E+00 -.139E-09 -.834E-03 0.933E+00 0.234E-08 -.413E-03 -.822E-01 -.233E-08 -.873E-08 -.299E-06
-.743E-08 -.102E-02 -.850E+00 -.138E-09 0.670E-03 0.932E+00 0.727E-08 0.409E-03 -.823E-01 -.141E-08 -.257E-07 -.671E-06
0.254E-08 0.137E-02 -.114E+01 -.136E-09 -.102E-02 0.899E+00 0.180E-08 -.413E-03 0.239E+00 -.449E-08 0.365E-08 0.417E-06
-.169E-08 -.115E-02 -.114E+01 -.136E-09 0.786E-03 0.899E+00 0.101E-07 0.402E-03 0.239E+00 -.889E-08 0.197E-08 0.513E-06
0.174E-08 0.119E-02 -.850E+00 -.431E-10 -.832E-03 0.933E+00 0.280E-08 -.413E-03 -.822E-01 -.538E-08 0.116E-07 -.307E-06
-.197E-08 -.102E-02 -.850E+00 -.430E-10 0.669E-03 0.932E+00 0.117E-07 0.409E-03 -.822E-01 -.116E-07 0.288E-07 -.683E-06
0.802E-08 -.185E-03 0.101E+01 -.432E-10 0.146E-03 -.959E+00 -.406E-08 0.965E-04 -.553E-01 -.124E-08 -.254E-08 -.674E-07
0.401E-08 -.433E-03 0.101E+01 -.432E-10 0.491E-03 -.959E+00 -.111E-09 -.201E-04 -.554E-01 -.270E-08 0.801E-09 0.133E-06
0.189E-08 -.899E-03 0.570E+00 0.724E-09 0.104E-02 -.872E+00 -.301E-08 -.116E-03 0.303E+00 0.207E-09 -.462E-08 0.290E-06
0.146E-08 0.631E-03 0.570E+00 0.724E-09 -.772E-03 -.872E+00 -.344E-09 0.724E-04 0.303E+00 -.111E-08 -.762E-08 0.313E-06
0.852E-08 0.618E-03 0.101E+01 0.723E-09 -.670E-03 -.959E+00 -.387E-08 0.640E-05 -.553E-01 -.256E-08 0.139E-08 -.666E-07
-.134E-08 -.513E-03 0.101E+01 0.723E-09 0.576E-03 -.959E+00 0.635E-09 -.334E-04 -.554E-01 -.639E-10 0.108E-08 0.136E-06
0.299E-08 -.367E-03 0.570E+00 -.420E-10 0.466E-03 -.872E+00 -.356E-08 -.965E-04 0.302E+00 0.690E-09 0.445E-09 0.294E-06
0.472E-08 0.601E-03 0.570E+00 -.420E-10 -.742E-03 -.872E+00 0.370E-10 0.837E-04 0.303E+00 -.357E-08 0.202E-08 0.309E-06
0.549E-08 0.584E-03 0.101E+01 -.432E-10 -.641E-03 -.959E+00 -.394E-08 0.174E-04 -.553E-01 0.328E-09 -.208E-08 -.666E-07
0.332E-08 -.510E-03 0.101E+01 -.432E-10 0.568E-03 -.959E+00 0.216E-09 -.243E-04 -.554E-01 -.307E-08 -.505E-09 0.133E-06
0.371E-08 -.529E-03 0.570E+00 0.724E-09 0.663E-03 -.872E+00 -.311E-08 -.757E-04 0.302E+00 -.874E-09 -.480E-08 0.290E-06
0.236E-08 0.689E-03 0.570E+00 0.724E-09 -.830E-03 -.872E+00 0.329E-09 0.855E-04 0.303E+00 -.269E-08 -.695E-08 0.312E-06
0.638E-08 0.604E-03 0.101E+01 0.723E-09 -.649E-03 -.959E+00 -.356E-08 0.499E-05 -.553E-01 -.134E-08 0.260E-08 -.662E-07
-.147E-08 -.417E-03 0.101E+01 0.723E-09 0.476E-03 -.959E+00 0.163E-08 -.202E-04 -.554E-01 -.589E-09 0.963E-09 0.135E-06
0.248E-08 -.505E-03 0.570E+00 -.420E-10 0.640E-03 -.872E+00 -.289E-08 -.784E-04 0.302E+00 0.285E-09 -.452E-09 0.293E-06
0.383E-08 0.666E-03 0.570E+00 -.420E-10 -.808E-03 -.872E+00 0.204E-09 0.887E-04 0.303E+00 -.313E-08 0.226E-08 0.310E-06
0.686E-08 -.185E-03 0.101E+01 -.121E-09 0.146E-03 -.959E+00 -.367E-08 0.965E-04 -.553E-01 -.700E-09 -.254E-08 -.687E-07
0.134E-08 -.433E-03 0.101E+01 -.121E-09 0.491E-03 -.959E+00 0.637E-09 -.201E-04 -.554E-01 -.140E-08 0.192E-08 0.132E-06
0.356E-08 -.899E-03 0.570E+00 -.138E-09 0.104E-02 -.872E+00 -.235E-08 -.116E-03 0.303E+00 -.114E-08 -.349E-08 0.290E-06
0.408E-08 0.631E-03 0.570E+00 -.138E-09 -.772E-03 -.872E+00 0.278E-09 0.724E-04 0.303E+00 -.331E-08 -.534E-08 0.312E-06
0.755E-08 0.618E-03 0.101E+01 -.136E-09 -.670E-03 -.959E+00 -.431E-08 0.640E-05 -.553E-01 -.483E-09 0.158E-08 -.685E-07
0.266E-08 -.513E-03 0.101E+01 -.136E-09 0.576E-03 -.959E+00 0.369E-09 -.334E-04 -.554E-01 -.275E-08 0.323E-08 0.137E-06
0.490E-08 -.367E-03 0.570E+00 -.120E-09 0.466E-03 -.872E+00 -.224E-08 -.965E-04 0.302E+00 -.230E-08 -.968E-09 0.294E-06
0.305E-08 0.601E-03 0.570E+00 -.120E-09 -.742E-03 -.872E+00 -.441E-09 0.837E-04 0.303E+00 -.164E-08 0.231E-08 0.307E-06
0.999E-08 0.584E-03 0.101E+01 -.121E-09 -.641E-03 -.959E+00 -.463E-08 0.174E-04 -.553E-01 -.258E-08 -.330E-08 -.676E-07
0.169E-08 -.510E-03 0.101E+01 -.121E-09 0.568E-03 -.959E+00 0.878E-09 -.243E-04 -.554E-01 -.199E-08 0.244E-08 0.133E-06
0.485E-08 -.529E-03 0.570E+00 -.138E-09 0.663E-03 -.872E+00 -.288E-08 -.757E-04 0.302E+00 -.152E-08 -.271E-08 0.291E-06
0.356E-08 0.689E-03 0.570E+00 -.138E-09 -.830E-03 -.872E+00 -.419E-10 0.855E-04 0.303E+00 -.252E-08 -.442E-08 0.312E-06
0.101E-07 0.604E-03 0.101E+01 -.136E-09 -.649E-03 -.959E+00 -.519E-08 0.499E-05 -.553E-01 -.189E-08 0.308E-09 -.677E-07
0.372E-08 -.417E-03 0.101E+01 -.136E-09 0.476E-03 -.959E+00 0.446E-09 -.202E-04 -.554E-01 -.300E-08 0.257E-08 0.136E-06
0.631E-08 -.505E-03 0.570E+00 -.120E-09 0.640E-03 -.872E+00 -.208E-08 -.784E-04 0.302E+00 -.347E-08 -.132E-08 0.294E-06
0.246E-08 0.666E-03 0.570E+00 -.120E-09 -.808E-03 -.872E+00 0.679E-09 0.887E-04 0.303E+00 -.242E-08 0.148E-08 0.307E-06
0.913E-08 -.185E-03 0.101E+01 -.121E-09 0.146E-03 -.959E+00 -.401E-08 0.965E-04 -.553E-01 -.263E-08 -.320E-08 -.671E-07
0.227E-08 -.433E-03 0.101E+01 -.121E-09 0.491E-03 -.959E+00 0.205E-11 -.201E-04 -.554E-01 -.179E-08 0.251E-08 0.133E-06
0.463E-08 -.899E-03 0.570E+00 -.123E-09 0.104E-02 -.872E+00 -.251E-08 -.116E-03 0.303E+00 -.219E-08 -.325E-08 0.290E-06
0.202E-08 0.631E-03 0.570E+00 -.123E-09 -.772E-03 -.872E+00 0.162E-09 0.724E-04 0.303E+00 -.146E-08 -.628E-08 0.312E-06
0.814E-08 0.618E-03 0.101E+01 -.123E-09 -.670E-03 -.959E+00 -.409E-08 0.640E-05 -.553E-01 -.155E-08 0.257E-08 -.662E-07
0.159E-08 -.513E-03 0.101E+01 -.123E-09 0.576E-03 -.959E+00 0.631E-09 -.334E-04 -.554E-01 -.181E-08 0.625E-09 0.136E-06
0.528E-08 -.367E-03 0.570E+00 -.120E-09 0.466E-03 -.872E+00 -.327E-08 -.965E-04 0.302E+00 -.120E-08 0.146E-08 0.295E-06
0.415E-08 0.601E-03 0.570E+00 -.120E-09 -.742E-03 -.872E+00 0.736E-09 0.837E-04 0.303E+00 -.393E-08 0.195E-08 0.308E-06
0.600E-08 0.584E-03 0.101E+01 -.121E-09 -.641E-03 -.959E+00 -.434E-08 0.174E-04 -.553E-01 0.179E-09 -.334E-08 -.666E-07
0.211E-08 -.510E-03 0.101E+01 -.121E-09 0.568E-03 -.959E+00 -.614E-09 -.243E-04 -.554E-01 -.104E-08 -.619E-10 0.132E-06
0.327E-08 -.529E-03 0.570E+00 -.123E-09 0.663E-03 -.872E+00 -.276E-08 -.757E-04 0.302E+00 -.162E-09 -.355E-08 0.291E-06
0.200E-08 0.689E-03 0.570E+00 -.123E-09 -.830E-03 -.872E+00 0.185E-09 0.855E-04 0.303E+00 -.168E-08 -.570E-08 0.312E-06
0.700E-08 0.604E-03 0.101E+01 -.123E-09 -.649E-03 -.959E+00 -.420E-08 0.499E-05 -.553E-01 -.660E-09 0.295E-08 -.649E-07
-.314E-09 -.417E-03 0.101E+01 -.123E-09 0.476E-03 -.959E+00 0.740E-09 -.202E-04 -.554E-01 0.242E-09 -.114E-08 0.135E-06
0.275E-08 -.505E-03 0.570E+00 -.120E-09 0.640E-03 -.872E+00 -.338E-08 -.784E-04 0.302E+00 0.668E-09 -.161E-08 0.294E-06
0.372E-08 0.666E-03 0.570E+00 -.120E-09 -.808E-03 -.872E+00 0.310E-09 0.887E-04 0.303E+00 -.275E-08 0.218E-08 0.309E-06
0.724E-08 -.185E-03 0.101E+01 -.432E-10 0.146E-03 -.959E+00 -.400E-08 0.965E-04 -.553E-01 -.763E-09 -.330E-08 -.677E-07
0.881E-09 -.433E-03 0.101E+01 -.432E-10 0.491E-03 -.959E+00 0.102E-08 -.201E-04 -.554E-01 -.161E-08 0.353E-08 0.132E-06
0.379E-08 -.899E-03 0.570E+00 -.138E-09 0.104E-02 -.872E+00 -.269E-08 -.116E-03 0.303E+00 -.735E-09 -.528E-08 0.291E-06
0.430E-08 0.631E-03 0.570E+00 -.138E-09 -.772E-03 -.872E+00 0.690E-09 0.724E-04 0.303E+00 -.398E-08 -.768E-08 0.312E-06
0.771E-08 0.618E-03 0.101E+01 -.136E-09 -.670E-03 -.959E+00 -.454E-08 0.640E-05 -.553E-01 -.737E-09 0.244E-08 -.683E-07
0.197E-08 -.513E-03 0.101E+01 -.136E-09 0.576E-03 -.959E+00 0.814E-09 -.334E-04 -.554E-01 -.260E-08 0.301E-08 0.135E-06
0.393E-08 -.367E-03 0.570E+00 -.420E-10 0.466E-03 -.872E+00 -.314E-08 -.965E-04 0.302E+00 -.937E-09 0.184E-08 0.294E-06
0.283E-08 0.601E-03 0.570E+00 -.420E-10 -.742E-03 -.872E+00 -.317E-09 0.837E-04 0.303E+00 -.168E-08 0.358E-08 0.307E-06
0.994E-08 0.584E-03 0.101E+01 -.431E-10 -.641E-03 -.959E+00 -.404E-08 0.174E-04 -.553E-01 -.308E-08 -.311E-08 -.672E-07
0.952E-09 -.510E-03 0.101E+01 -.432E-10 0.568E-03 -.959E+00 0.107E-08 -.243E-04 -.554E-01 -.157E-08 0.565E-09 0.132E-06
0.433E-08 -.529E-03 0.570E+00 -.138E-09 0.663E-03 -.872E+00 -.282E-08 -.757E-04 0.302E+00 -.111E-08 -.408E-08 0.291E-06
0.397E-08 0.689E-03 0.570E+00 -.138E-09 -.830E-03 -.872E+00 -.195E-10 0.855E-04 0.303E+00 -.290E-08 -.535E-08 0.313E-06
0.860E-08 0.604E-03 0.101E+01 -.136E-09 -.649E-03 -.959E+00 -.470E-08 0.499E-05 -.553E-01 -.142E-08 0.603E-09 -.675E-07
0.279E-08 -.417E-03 0.101E+01 -.136E-09 0.476E-03 -.959E+00 0.426E-09 -.202E-04 -.554E-01 -.247E-08 0.154E-08 0.135E-06
0.592E-08 -.505E-03 0.570E+00 -.420E-10 0.640E-03 -.872E+00 -.309E-08 -.784E-04 0.302E+00 -.246E-08 -.401E-09 0.295E-06
0.233E-08 0.666E-03 0.570E+00 -.420E-10 -.808E-03 -.872E+00 0.282E-09 0.887E-04 0.303E+00 -.224E-08 0.244E-08 0.308E-06
-----------------------------------------------------------------------------------------------
-.809E-07 -.600E-04 -.129E+02 0.452E-12 0.518E-13 -.124E-12 0.174E-06 0.599E-04 0.129E+02 -.927E-07 -.384E-07 0.962E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.54402 0.89144 2.50649 -0.000000 0.000088 0.000220
1.54402 4.45720 7.56139 0.000000 0.000040 0.000220
12.35220 10.69729 10.08826 -0.000000 -0.000041 0.000495
12.35220 0.00001 5.03337 -0.000000 0.000004 0.000417
12.35220 3.56577 2.50649 -0.000000 -0.000055 0.000210
12.35220 1.78288 7.56139 -0.000000 0.000042 0.000224
1.54402 2.67431 10.08826 -0.000000 -0.000056 0.000517
1.54402 2.67434 5.03337 -0.000000 0.000020 0.000381
1.54402 6.24010 2.50649 -0.000000 -0.000040 0.000218
1.54402 9.80585 7.56139 -0.000000 0.000046 0.000213
12.35220 5.34864 10.08826 -0.000000 -0.000056 0.000508
12.35220 5.34866 5.03337 -0.000000 0.000056 0.000399
12.35220 8.91442 2.50649 -0.000000 -0.000063 0.000225
12.35220 7.13153 7.56139 -0.000000 0.000038 0.000219
1.54402 8.02296 10.08826 -0.000000 -0.000058 0.000507
1.54402 8.02299 5.03337 -0.000000 0.000057 0.000394
4.63208 0.89144 2.50649 -0.000000 0.000088 0.000220
4.63208 4.45720 7.56139 -0.000000 0.000040 0.000220
3.08805 10.69729 10.08826 0.000000 -0.000041 0.000495
3.08805 0.00001 5.03337 -0.000000 0.000004 0.000417
3.08805 3.56577 2.50649 -0.000000 -0.000055 0.000210
3.08805 1.78288 7.56139 -0.000000 0.000042 0.000224
4.63208 2.67431 10.08826 -0.000000 -0.000056 0.000517
4.63208 2.67434 5.03337 -0.000000 0.000020 0.000381
4.63208 6.24010 2.50649 -0.000000 -0.000040 0.000218
4.63208 9.80585 7.56139 -0.000000 0.000046 0.000213
3.08805 5.34864 10.08826 -0.000000 -0.000056 0.000508
3.08805 5.34866 5.03337 -0.000000 0.000056 0.000399
3.08805 8.91442 2.50649 -0.000000 -0.000063 0.000225
3.08805 7.13153 7.56139 -0.000000 0.000038 0.000219
4.63208 8.02296 10.08826 -0.000000 -0.000058 0.000507
4.63208 8.02299 5.03337 -0.000000 0.000057 0.000394
7.72012 0.89144 2.50649 -0.000000 0.000088 0.000220
7.72012 4.45720 7.56139 -0.000000 0.000040 0.000220
6.17610 10.69729 10.08826 -0.000000 -0.000041 0.000495
6.17610 0.00001 5.03337 -0.000000 0.000004 0.000417
6.17610 3.56577 2.50649 -0.000000 -0.000055 0.000210
6.17610 1.78288 7.56139 -0.000000 0.000042 0.000224
7.72012 2.67431 10.08826 -0.000000 -0.000056 0.000517
7.72012 2.67434 5.03337 -0.000000 0.000020 0.000381
7.72012 6.24010 2.50649 -0.000000 -0.000040 0.000218
7.72012 9.80585 7.56139 -0.000000 0.000046 0.000213
6.17610 5.34864 10.08826 -0.000000 -0.000056 0.000508
6.17610 5.34866 5.03337 -0.000000 0.000056 0.000399
6.17610 8.91442 2.50649 -0.000000 -0.000063 0.000225
6.17610 7.13153 7.56139 -0.000000 0.000038 0.000219
7.72012 8.02296 10.08826 -0.000000 -0.000058 0.000507
7.72012 8.02299 5.03337 -0.000000 0.000057 0.000394
10.80818 0.89144 2.50649 -0.000000 0.000088 0.000220
10.80818 4.45720 7.56139 -0.000000 0.000040 0.000220
9.26415 10.69729 10.08826 -0.000000 -0.000041 0.000495
9.26415 0.00001 5.03337 -0.000000 0.000004 0.000417
9.26415 3.56577 2.50649 -0.000000 -0.000055 0.000210
9.26415 1.78288 7.56139 -0.000000 0.000042 0.000224
10.80818 2.67431 10.08826 -0.000000 -0.000056 0.000517
10.80818 2.67434 5.03337 -0.000000 0.000020 0.000381
10.80818 6.24010 2.50649 -0.000000 -0.000040 0.000218
10.80818 9.80585 7.56139 -0.000000 0.000046 0.000213
9.26415 5.34864 10.08826 -0.000000 -0.000056 0.000508
9.26415 5.34866 5.03337 -0.000000 0.000056 0.000399
9.26415 8.91442 2.50649 -0.000000 -0.000063 0.000225
9.26415 7.13153 7.56139 -0.000000 0.000038 0.000219
10.80818 8.02296 10.08826 -0.000000 -0.000058 0.000507
10.80818 8.02299 5.03337 -0.000000 0.000057 0.000394
1.54402 0.89146 4.40750 0.000000 0.000057 -0.001092
1.54402 4.45719 9.46240 0.000000 0.000038 -0.001138
12.35220 10.69730 1.87353 -0.000000 0.000024 0.000401
12.35220 0.00000 6.92843 0.000000 -0.000069 0.000464
12.35220 3.56578 4.40750 0.000000 -0.000045 -0.001086
12.35220 1.78287 9.46240 -0.000000 0.000030 -0.001134
1.54402 2.67433 1.87353 0.000000 0.000003 0.000439
1.54402 2.67433 6.92843 0.000000 -0.000057 0.000458
1.54402 6.24011 4.40750 0.000000 -0.000040 -0.001087
1.54402 9.80584 9.46240 0.000000 0.000033 -0.001132
12.35220 5.34865 1.87353 0.000000 0.000059 0.000421
12.35220 5.34865 6.92843 0.000000 -0.000055 0.000461
12.35220 8.91443 4.40750 0.000000 -0.000039 -0.001085
12.35220 7.13152 9.46240 0.000000 0.000038 -0.001135
1.54402 8.02298 1.87353 -0.000000 0.000057 0.000419
1.54402 8.02298 6.92843 0.000000 -0.000054 0.000463
4.63208 0.89146 4.40750 0.000000 0.000057 -0.001092
4.63208 4.45719 9.46240 0.000000 0.000038 -0.001138
3.08805 10.69730 1.87353 -0.000000 0.000024 0.000401
3.08805 0.00000 6.92843 0.000000 -0.000069 0.000464
3.08805 3.56578 4.40750 0.000000 -0.000045 -0.001086
3.08805 1.78287 9.46240 0.000000 0.000030 -0.001134
4.63208 2.67433 1.87353 0.000000 0.000003 0.000439
4.63208 2.67433 6.92843 0.000000 -0.000057 0.000458
4.63208 6.24011 4.40750 0.000000 -0.000040 -0.001087
4.63208 9.80584 9.46240 0.000000 0.000033 -0.001132
3.08805 5.34865 1.87353 0.000000 0.000059 0.000421
3.08805 5.34865 6.92843 0.000000 -0.000055 0.000461
3.08805 8.91443 4.40750 0.000000 -0.000039 -0.001085
3.08805 7.13152 9.46240 0.000000 0.000038 -0.001135
4.63208 8.02298 1.87353 0.000000 0.000057 0.000419
4.63208 8.02298 6.92843 0.000000 -0.000054 0.000463
7.72012 0.89146 4.40750 0.000000 0.000057 -0.001092
7.72012 4.45719 9.46240 0.000000 0.000038 -0.001138
6.17610 10.69730 1.87353 -0.000000 0.000024 0.000401
6.17610 0.00000 6.92843 0.000000 -0.000069 0.000464
6.17610 3.56578 4.40750 0.000000 -0.000045 -0.001086
6.17610 1.78287 9.46240 0.000000 0.000030 -0.001134
7.72012 2.67433 1.87353 0.000000 0.000003 0.000439
7.72012 2.67433 6.92843 0.000000 -0.000057 0.000458
7.72012 6.24011 4.40750 0.000000 -0.000040 -0.001087
7.72012 9.80584 9.46240 0.000000 0.000033 -0.001132
6.17610 5.34865 1.87353 0.000000 0.000059 0.000421
6.17610 5.34865 6.92843 0.000000 -0.000055 0.000461
6.17610 8.91443 4.40750 0.000000 -0.000039 -0.001085
6.17610 7.13152 9.46240 0.000000 0.000038 -0.001135
7.72012 8.02298 1.87353 -0.000000 0.000057 0.000419
7.72012 8.02298 6.92843 0.000000 -0.000054 0.000463
10.80818 0.89146 4.40750 0.000000 0.000057 -0.001092
10.80818 4.45719 9.46240 0.000000 0.000038 -0.001138
9.26415 10.69730 1.87353 0.000000 0.000024 0.000401
9.26415 0.00000 6.92843 0.000000 -0.000069 0.000464
9.26415 3.56578 4.40750 0.000000 -0.000045 -0.001086
9.26415 1.78287 9.46240 0.000000 0.000030 -0.001134
10.80818 2.67433 1.87353 -0.000000 0.000003 0.000439
10.80818 2.67433 6.92843 0.000000 -0.000057 0.000458
10.80818 6.24011 4.40750 0.000000 -0.000040 -0.001087
10.80818 9.80584 9.46240 0.000000 0.000033 -0.001132
9.26415 5.34865 1.87353 0.000000 0.000059 0.000421
9.26415 5.34865 6.92843 0.000000 -0.000055 0.000461
9.26415 8.91443 4.40750 0.000000 -0.000039 -0.001085
9.26415 7.13152 9.46240 0.000000 0.000038 -0.001135
10.80818 8.02298 1.87353 0.000000 0.000057 0.000419
10.80818 8.02298 6.92843 0.000000 -0.000054 0.000463
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 0.002687
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -964.25843031 eV
energy without entropy= -964.25843031 energy(sigma->0) = -964.25843031
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.1874: real time 0.1875
--------------------------------------------------------------------------------------------------------
stress matrix after NEB project (eV)
0.58615 0.00000 -0.00000
0.00000 0.57329 0.00001
-0.00000 0.00001 0.43922
FORCES: max atom, RMS 0.001138 0.000651
FORCE total and by dimension 0.007363 0.001138
Stress total and by dimension 0.930132 0.586151
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
HAMIL1: cpu time 654.7392: real time 655.1916
LRDIAG: cpu time 5.1074: real time 5.1114
LRDIIS: cpu time 21.0666: real time 21.0884
--------------------------------------------
LOOP: cpu time 680.9133: real time 681.3915
free energy TOTEN = -2831.21124504 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
HAMIL1: cpu time 654.8740: real time 655.3975
LRDIAG: cpu time 5.0305: real time 5.0347
LRDIIS: cpu time 12.7687: real time 12.7835
--------------------------------------------
LOOP: cpu time 672.6732: real time 673.2156
free energy TOTEN = -1861.64440286 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
HAMIL1: cpu time 655.0667: real time 655.5882
LRDIAG: cpu time 3.7268: real time 3.7296
LRDIIS: cpu time 13.1580: real time 13.1730
--------------------------------------------
LOOP: cpu time 671.9514: real time 672.4909
free energy TOTEN = -1865.76566238 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
LRDIAG: cpu time 2.5329: real time 2.5348
LRDIIS: cpu time 13.7973: real time 13.8129
--------------------------------------------
LOOP: cpu time 16.3301: real time 16.3477
free energy TOTEN = -1865.96840778 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
LRDIAG: cpu time 2.9571: real time 2.9594
LRDIIS: cpu time 13.9402: real time 13.9563
--------------------------------------------
LOOP: cpu time 16.8973: real time 16.9157
free energy TOTEN = -1865.97912169 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
LRDIAG: cpu time 2.9751: real time 2.9774
LRDIIS: cpu time 14.8119: real time 14.8287
--------------------------------------------
LOOP: cpu time 17.7870: real time 17.8060
free energy TOTEN = -1865.97991470 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
LRDIAG: cpu time 2.8509: real time 2.8533
LRDIIS: cpu time 15.5017: real time 15.5191
--------------------------------------------
LOOP: cpu time 18.3527: real time 18.3724
free energy TOTEN = -1865.98016504 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
LRDIAG: cpu time 3.0023: real time 3.0047
LRDIIS: cpu time 16.2938: real time 16.3120
--------------------------------------------
LOOP: cpu time 19.2961: real time 19.3166
free energy TOTEN = -1865.98015734 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
LRDIAG: cpu time 2.9398: real time 2.9420
LRDIIS: cpu time 17.1214: real time 17.1408
--------------------------------------------
LOOP: cpu time 20.0612: real time 20.0829
free energy TOTEN = -1865.98032928 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
HAMIL1: cpu time 655.0109: real time 655.5197
LRDIAG: cpu time 5.0480: real time 5.0522
LRDIIS: cpu time 21.2297: real time 21.2535
--------------------------------------------
LOOP: cpu time 681.2887: real time 681.8255
free energy TOTEN = -2787.41669759 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
HAMIL1: cpu time 655.2070: real time 655.7078
LRDIAG: cpu time 5.0353: real time 5.0393
LRDIIS: cpu time 12.8672: real time 12.8811
--------------------------------------------
LOOP: cpu time 673.1095: real time 673.6283
free energy TOTEN = -1860.80319166 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
HAMIL1: cpu time 655.3988: real time 655.8918
LRDIAG: cpu time 3.7053: real time 3.7076
LRDIIS: cpu time 13.3324: real time 13.3469
--------------------------------------------
LOOP: cpu time 672.4364: real time 672.9463
free energy TOTEN = -1864.86662955 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
LRDIAG: cpu time 2.5409: real time 2.5426
LRDIIS: cpu time 13.8147: real time 13.8293
--------------------------------------------
LOOP: cpu time 16.3556: real time 16.3718
free energy TOTEN = -1865.05441539 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
LRDIAG: cpu time 2.9659: real time 2.9678
LRDIIS: cpu time 14.1296: real time 14.1448
--------------------------------------------
LOOP: cpu time 17.0955: real time 17.1126
free energy TOTEN = -1865.06062017 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
LRDIAG: cpu time 2.9267: real time 2.9287
LRDIIS: cpu time 14.9847: real time 15.0008
--------------------------------------------
LOOP: cpu time 17.9114: real time 17.9294
free energy TOTEN = -1865.06147307 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
LRDIAG: cpu time 2.9485: real time 2.9504
LRDIIS: cpu time 15.6639: real time 15.6809
--------------------------------------------
LOOP: cpu time 18.6124: real time 18.6313
free energy TOTEN = -1865.06176565 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
LRDIAG: cpu time 2.9365: real time 2.9386
LRDIIS: cpu time 16.3822: real time 16.3998
--------------------------------------------
LOOP: cpu time 19.3187: real time 19.3384
free energy TOTEN = -1865.06191185 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
LRDIAG: cpu time 3.0343: real time 3.0364
LRDIIS: cpu time 17.4186: real time 17.4373
--------------------------------------------
LOOP: cpu time 20.4529: real time 20.4738
free energy TOTEN = -1865.06180916 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
HAMIL1: cpu time 655.2752: real time 655.7571
LRDIAG: cpu time 5.0428: real time 5.0464
LRDIIS: cpu time 21.4260: real time 21.4479
--------------------------------------------
LOOP: cpu time 681.7441: real time 682.2515
free energy TOTEN = -2789.86516930 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
HAMIL1: cpu time 655.1501: real time 655.6268
LRDIAG: cpu time 5.0301: real time 5.0340
LRDIIS: cpu time 12.8910: real time 12.9051
--------------------------------------------
LOOP: cpu time 673.0712: real time 673.5659
free energy TOTEN = -1873.29439764 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
HAMIL1: cpu time 654.8212: real time 655.3166
LRDIAG: cpu time 3.6704: real time 3.6730
LRDIIS: cpu time 13.3085: real time 13.3231
--------------------------------------------
LOOP: cpu time 671.8002: real time 672.3127
free energy TOTEN = -1877.39137445 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
LRDIAG: cpu time 2.5391: real time 2.5408
LRDIIS: cpu time 13.8557: real time 13.8706
--------------------------------------------
LOOP: cpu time 16.3948: real time 16.4114
free energy TOTEN = -1877.39674166 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
LRDIAG: cpu time 2.9604: real time 2.9625
LRDIIS: cpu time 14.1885: real time 14.2041
--------------------------------------------
LOOP: cpu time 17.1489: real time 17.1666
free energy TOTEN = -1877.46768649 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
LRDIAG: cpu time 2.9051: real time 2.9072
LRDIIS: cpu time 14.9133: real time 14.9292
--------------------------------------------
LOOP: cpu time 17.8184: real time 17.8363
free energy TOTEN = -1877.40284813 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
LRDIAG: cpu time 2.9365: real time 2.9385
LRDIIS: cpu time 15.6405: real time 15.6569
--------------------------------------------
LOOP: cpu time 18.5769: real time 18.5954
free energy TOTEN = -1877.36546169 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
LRDIAG: cpu time 2.9354: real time 2.9374
LRDIIS: cpu time 16.2859: real time 16.3036
--------------------------------------------
LOOP: cpu time 19.2213: real time 19.2410
free energy TOTEN = -1877.34861310 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
LRDIAG: cpu time 3.0298: real time 3.0320
LRDIIS: cpu time 17.3323: real time 17.3507
--------------------------------------------
LOOP: cpu time 20.3622: real time 20.3828
free energy TOTEN = -1877.41344893 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 3.3104: real time 3.3127
HAMIL1: cpu time 5.7967: real time 5.8015
LRDIAG: cpu time 2.9381: real time 2.9405
LRDIIS: cpu time 14.7081: real time 14.7245
LRDIAG: cpu time 4.1421: real time 4.1454
--------------------------------------------
LOOP: cpu time 30.8957: real time 30.9247
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 = -22.47864724
---------------------------------------------------
free energy TOTEN = -22.47864724 eV
energy without entropy = -22.47864724
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 3.2494: real time 3.2519
HAMIL1: cpu time 5.7235: real time 5.7287
LRDIAG: cpu time 2.9249: real time 2.9274
LRDIIS: cpu time 13.2434: real time 13.2594
LRDIAG: cpu time 3.9541: real time 3.9571
--------------------------------------------
LOOP: cpu time 29.0954: real time 29.1246
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 = -23.06673042
---------------------------------------------------
free energy TOTEN = -23.06673042 eV
energy without entropy = -23.06673042
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 3.2531: real time 3.2555
HAMIL1: cpu time 5.8833: real time 5.8889
LRDIAG: cpu time 2.7380: real time 2.7401
LRDIIS: cpu time 13.1492: real time 13.1649
LRDIAG: cpu time 3.0079: real time 3.0104
--------------------------------------------
LOOP: cpu time 28.0316: real time 28.0599
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 = -23.07590192
---------------------------------------------------
free energy TOTEN = -23.07590192 eV
energy without entropy = -23.07590192
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 3.2564: real time 3.2586
HAMIL1: cpu time 5.5109: real time 5.5157
LRDIAG: cpu time 3.1218: real time 3.1242
LRDIIS: cpu time 13.4824: real time 13.4974
LRDIAG: cpu time 3.0909: real time 3.0931
--------------------------------------------
LOOP: cpu time 28.4624: real time 28.4891
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 = -23.07631317
---------------------------------------------------
free energy TOTEN = -23.07631317 eV
energy without entropy = -23.07631317
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 3.2558: real time 3.2582
HAMIL1: cpu time 5.6327: real time 5.6381
LRDIAG: cpu time 2.9769: real time 2.9794
LRDIIS: cpu time 13.8288: real time 13.8454
LRDIAG: cpu time 2.9438: real time 2.9459
--------------------------------------------
LOOP: cpu time 28.6380: real time 28.6671
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 = -23.07634333
---------------------------------------------------
free energy TOTEN = -23.07634333 eV
energy without entropy = -23.07634333
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 3.2347: real time 3.2373
HAMIL1: cpu time 5.8159: real time 5.8217
LRDIAG: cpu time 2.8310: real time 2.8332
LRDIIS: cpu time 14.6061: real time 14.6236
LRDIAG: cpu time 2.7019: real time 2.7038
--------------------------------------------
LOOP: cpu time 29.1899: real time 29.2198
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 = -23.07634437
---------------------------------------------------
free energy TOTEN = -23.07634437 eV
energy without entropy = -23.07634437
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 3.2347: real time 3.2372
HAMIL1: cpu time 5.7097: real time 5.7151
LRDIAG: cpu time 2.8742: real time 2.8766
LRDIIS: cpu time 15.0207: real time 15.0384
LRDIAG: cpu time 2.5905: real time 2.5926
--------------------------------------------
LOOP: cpu time 29.4298: real time 29.4599
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 = -23.07634660
---------------------------------------------------
free energy TOTEN = -23.07634660 eV
energy without entropy = -23.07634660
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 3.2357: real time 3.2382
HAMIL1: cpu time 5.9560: real time 5.9617
LRDIAG: cpu time 2.6340: real time 2.6363
LRDIIS: cpu time 14.8425: real time 14.8602
LRDIAG: cpu time 2.9690: real time 2.9712
--------------------------------------------
LOOP: cpu time 29.6373: real time 29.6678
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 = -23.07634854
---------------------------------------------------
free energy TOTEN = -23.07634854 eV
energy without entropy = -23.07634854
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 46.151 0.000 -0.001
dielectric tensor component 1 : 7.252 0.000 -0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 3.2384: real time 3.2410
HAMIL1: cpu time 5.5044: real time 5.5094
LRDIAG: cpu time 2.6511: real time 2.6532
LRDIIS: cpu time 14.6181: real time 14.6354
LRDIAG: cpu time 4.1549: real time 4.1583
--------------------------------------------
LOOP: cpu time 30.1670: real time 30.1974
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 = -22.47140201
---------------------------------------------------
free energy TOTEN = -22.47140201 eV
energy without entropy = -22.47140201
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 3.2228: real time 3.2253
HAMIL1: cpu time 6.1513: real time 6.1571
LRDIAG: cpu time 2.6565: real time 2.6587
LRDIIS: cpu time 12.8695: real time 12.8845
LRDIAG: cpu time 4.1338: real time 4.1371
--------------------------------------------
LOOP: cpu time 29.0340: real time 29.0628
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 = -23.05286042
---------------------------------------------------
free energy TOTEN = -23.05286042 eV
energy without entropy = -23.05286042
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 3.2298: real time 3.2326
HAMIL1: cpu time 5.7391: real time 5.7451
LRDIAG: cpu time 3.1457: real time 3.1487
LRDIIS: cpu time 13.2622: real time 13.2791
LRDIAG: cpu time 2.8032: real time 2.8056
--------------------------------------------
LOOP: cpu time 28.1800: real time 28.2112
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 = -23.06192238
---------------------------------------------------
free energy TOTEN = -23.06192238 eV
energy without entropy = -23.06192238
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 3.2359: real time 3.2385
HAMIL1: cpu time 6.0173: real time 6.0237
LRDIAG: cpu time 2.8931: real time 2.8958
LRDIIS: cpu time 13.9245: real time 13.9422
LRDIAG: cpu time 2.5397: real time 2.5418
--------------------------------------------
LOOP: cpu time 28.6106: real time 28.6420
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 = -23.06232872
---------------------------------------------------
free energy TOTEN = -23.06232872 eV
energy without entropy = -23.06232872
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 3.2298: real time 3.2327
HAMIL1: cpu time 5.8189: real time 5.8250
LRDIAG: cpu time 2.6566: real time 2.6589
LRDIIS: cpu time 13.6985: real time 13.7159
LRDIAG: cpu time 2.9947: real time 2.9973
--------------------------------------------
LOOP: cpu time 28.3987: real time 28.4300
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 = -23.06235704
---------------------------------------------------
free energy TOTEN = -23.06235704 eV
energy without entropy = -23.06235704
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 3.2333: real time 3.2360
HAMIL1: cpu time 5.7361: real time 5.7420
LRDIAG: cpu time 3.1861: real time 3.1893
LRDIIS: cpu time 14.3127: real time 14.3308
LRDIAG: cpu time 2.7708: real time 2.7729
--------------------------------------------
LOOP: cpu time 29.2390: real time 29.2711
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 = -23.06235904
---------------------------------------------------
free energy TOTEN = -23.06235904 eV
energy without entropy = -23.06235904
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 3.2247: real time 3.2277
HAMIL1: cpu time 6.1300: real time 6.1360
LRDIAG: cpu time 2.7895: real time 2.7920
LRDIIS: cpu time 15.0874: real time 15.1064
LRDIAG: cpu time 2.7865: real time 2.7887
--------------------------------------------
LOOP: cpu time 30.0182: real time 30.0509
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 = -23.06235972
---------------------------------------------------
free energy TOTEN = -23.06235972 eV
energy without entropy = -23.06235972
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 3.2300: real time 3.2328
HAMIL1: cpu time 5.6419: real time 5.6476
LRDIAG: cpu time 2.7008: real time 2.7030
LRDIIS: cpu time 15.0223: real time 15.0414
LRDIAG: cpu time 2.8895: real time 2.8919
--------------------------------------------
LOOP: cpu time 29.4846: real time 29.5168
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 = -23.06236119
---------------------------------------------------
free energy TOTEN = -23.06236119 eV
energy without entropy = -23.06236119
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.000 46.123 -0.001
dielectric tensor component 2 : 0.000 7.248 -0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 3.2371: real time 3.2398
HAMIL1: cpu time 5.4416: real time 5.4470
LRDIAG: cpu time 2.6517: real time 2.6542
LRDIIS: cpu time 14.7038: real time 14.7225
LRDIAG: cpu time 4.1467: real time 4.1506
--------------------------------------------
LOOP: cpu time 30.1811: real time 30.2142
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 = -23.41722206
---------------------------------------------------
free energy TOTEN = -23.41722206 eV
energy without entropy = -23.41722206
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 3.2227: real time 3.2256
HAMIL1: cpu time 6.2047: real time 6.2111
LRDIAG: cpu time 2.6491: real time 2.6516
LRDIIS: cpu time 12.9448: real time 12.9610
LRDIAG: cpu time 4.1510: real time 4.1549
--------------------------------------------
LOOP: cpu time 29.1725: real time 29.2042
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 = -24.13103749
---------------------------------------------------
free energy TOTEN = -24.13103749 eV
energy without entropy = -24.13103749
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 3.2240: real time 3.2269
HAMIL1: cpu time 5.7317: real time 5.7374
LRDIAG: cpu time 3.1497: real time 3.1526
LRDIIS: cpu time 13.2591: real time 13.2758
LRDIAG: cpu time 2.8131: real time 2.8155
--------------------------------------------
LOOP: cpu time 28.1776: real time 28.2082
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 = -24.14185286
---------------------------------------------------
free energy TOTEN = -24.14185286 eV
energy without entropy = -24.14185286
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 3.2273: real time 3.2299
HAMIL1: cpu time 6.0093: real time 6.0154
LRDIAG: cpu time 2.9111: real time 2.9140
LRDIIS: cpu time 13.9059: real time 13.9232
LRDIAG: cpu time 2.5428: real time 2.5448
--------------------------------------------
LOOP: cpu time 28.5966: real time 28.6274
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 = -24.14226817
---------------------------------------------------
free energy TOTEN = -24.14226817 eV
energy without entropy = -24.14226817
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 3.2297: real time 3.2326
HAMIL1: cpu time 5.8101: real time 5.8158
LRDIAG: cpu time 2.6518: real time 2.6544
LRDIIS: cpu time 13.6492: real time 13.6666
LRDIAG: cpu time 2.9941: real time 2.9967
--------------------------------------------
LOOP: cpu time 28.3350: real time 28.3663
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 = -24.14229464
---------------------------------------------------
free energy TOTEN = -24.14229464 eV
energy without entropy = -24.14229464
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 3.2256: real time 3.2282
HAMIL1: cpu time 5.7466: real time 5.7524
LRDIAG: cpu time 3.1678: real time 3.1706
LRDIIS: cpu time 14.3370: real time 14.3547
LRDIAG: cpu time 2.7780: real time 2.7803
--------------------------------------------
LOOP: cpu time 29.2551: real time 29.2863
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 = -24.14229645
---------------------------------------------------
free energy TOTEN = -24.14229645 eV
energy without entropy = -24.14229645
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 3.2261: real time 3.2289
HAMIL1: cpu time 6.1301: real time 6.1360
LRDIAG: cpu time 2.7868: real time 2.7896
LRDIIS: cpu time 15.0492: real time 15.0680
LRDIAG: cpu time 2.7866: real time 2.7889
--------------------------------------------
LOOP: cpu time 29.9789: real time 30.0115
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 = -24.14229933
---------------------------------------------------
free energy TOTEN = -24.14229933 eV
energy without entropy = -24.14229933
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 3.2240: real time 3.2268
HAMIL1: cpu time 5.6017: real time 5.6074
LRDIAG: cpu time 2.6905: real time 2.6929
LRDIIS: cpu time 14.9644: real time 14.9837
LRDIAG: cpu time 2.8910: real time 2.8934
--------------------------------------------
LOOP: cpu time 29.3717: real time 29.4042
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 = -24.14230088
---------------------------------------------------
free energy TOTEN = -24.14230088 eV
energy without entropy = -24.14230088
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.001 -0.001 48.281
dielectric tensor component 3 : -0.000 -0.000 7.540
--------------------------------------------------------------------------------------------------------
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
------------------------------------------------------
7.251554 0.000025 -0.000075
0.000023 7.247725 -0.000096
-0.000080 -0.000076 7.540072
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
POT+DIJ: cpu time 3.2428: real time 3.2456
HAMIL1: cpu time 5.7396: real time 5.7451
LRDIAG: cpu time 2.6571: real time 2.6594
LRDIIS: cpu time 14.5810: real time 14.5991
LRDIAG: cpu time 4.2254: real time 4.2291
--------------------------------------------
LOOP: cpu time 30.4461: real time 30.4784
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 = -22.47864724
---------------------------------------------------
free energy TOTEN = -22.47864724 eV
energy without entropy = -22.47864724
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 3.2274: real time 3.2299
HAMIL1: cpu time 5.8789: real time 5.8849
LRDIAG: cpu time 2.7669: real time 2.7694
LRDIIS: cpu time 13.1205: real time 13.1365
LRDIAG: cpu time 4.1512: real time 4.1548
MIXING: cpu time 0.0501: real time 0.0501
--------------------------------------------
LOOP: cpu time 31.0003: real time 31.0328
Broyden mixing:
rms(total) = 0.69583E+00 rms(broyden)= 0.69572E+00
rms(prec ) = 0.82025E+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 = -23.06673042
---------------------------------------------------
free energy TOTEN = -23.06673042 eV
energy without entropy = -23.06673042
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 3.1890: real time 3.1917
HAMIL1: cpu time 5.8558: real time 5.8615
LRDIAG: cpu time 2.8315: real time 2.8341
LRDIIS: cpu time 13.1553: real time 13.1714
LRDIAG: cpu time 2.9989: real time 3.0012
MIXING: cpu time 0.0510: real time 0.0511
--------------------------------------------
LOOP: cpu time 29.8808: real time 29.9118
Broyden mixing:
rms(total) = 0.41091E+00 rms(broyden)= 0.41091E+00
rms(prec ) = 0.47813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3589
2.3589
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43830394
-V(xc)+E(xc) XCENC = 0.25231985
PAW double counting = 1.95119046 -1.94903117
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.23290230
---------------------------------------------------
free energy TOTEN = -22.41672710 eV
energy without entropy = -22.41672710
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 3.1975: real time 3.1999
HAMIL1: cpu time 5.5493: real time 5.5547
LRDIAG: cpu time 3.1406: real time 3.1435
LRDIIS: cpu time 13.2777: real time 13.2939
LRDIAG: cpu time 3.1048: real time 3.1071
MIXING: cpu time 0.0510: real time 0.0510
--------------------------------------------
LOOP: cpu time 30.1952: real time 30.2262
Broyden mixing:
rms(total) = 0.64077E-01 rms(broyden)= 0.64075E-01
rms(prec ) = 0.72799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2195
2.0631 2.3760
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33002040
-V(xc)+E(xc) XCENC = 1.41699807
PAW double counting = 10.44216853 -10.42884412
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.42590622
---------------------------------------------------
free energy TOTEN = -22.32560414 eV
energy without entropy = -22.32560414
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 3.1908: real time 3.1936
HAMIL1: cpu time 5.5138: real time 5.5192
LRDIAG: cpu time 3.0664: real time 3.0692
LRDIIS: cpu time 13.3782: real time 13.3950
LRDIAG: cpu time 2.9945: real time 2.9970
MIXING: cpu time 0.0520: real time 0.0521
--------------------------------------------
LOOP: cpu time 30.0730: real time 30.1050
Broyden mixing:
rms(total) = 0.76506E-02 rms(broyden)= 0.76496E-02
rms(prec ) = 0.83599E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0222
1.5026 2.4729 2.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40516677
-V(xc)+E(xc) XCENC = 1.54775978
PAW double counting = 10.34840754 -10.33292524
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51958432
---------------------------------------------------
free energy TOTEN = -22.36150901 eV
energy without entropy = -22.36150901
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 3.1993: real time 3.2019
HAMIL1: cpu time 5.8207: real time 5.8258
LRDIAG: cpu time 2.7973: real time 2.7996
LRDIIS: cpu time 14.1017: real time 14.1177
LRDIAG: cpu time 2.8081: real time 2.8100
MIXING: cpu time 0.0526: real time 0.0526
--------------------------------------------
LOOP: cpu time 30.5063: real time 30.5356
Broyden mixing:
rms(total) = 0.37120E-02 rms(broyden)= 0.37117E-02
rms(prec ) = 0.39835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1199
1.0580 3.0517 1.8667 2.5034
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41835983
-V(xc)+E(xc) XCENC = 1.56179220
PAW double counting = 10.14593985 -10.13049774
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52549161
---------------------------------------------------
free energy TOTEN = -22.36661712 eV
energy without entropy = -22.36661712
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 3.2130: real time 3.2153
HAMIL1: cpu time 5.8654: real time 5.8704
LRDIAG: cpu time 2.9909: real time 2.9933
LRDIIS: cpu time 14.1902: real time 14.2064
LRDIAG: cpu time 2.5639: real time 2.5659
MIXING: cpu time 0.0533: real time 0.0533
--------------------------------------------
LOOP: cpu time 30.5947: real time 30.6241
Broyden mixing:
rms(total) = 0.76603E-03 rms(broyden)= 0.76592E-03
rms(prec ) = 0.90054E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8672
2.8473 2.4398 1.9710 1.1583 0.9196
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42165797
-V(xc)+E(xc) XCENC = 1.56820112
PAW double counting = 9.94343769 -9.92808967
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53195296
---------------------------------------------------
free energy TOTEN = -22.37006178 eV
energy without entropy = -22.37006178
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 3.1894: real time 3.1919
HAMIL1: cpu time 5.8692: real time 5.8750
LRDIAG: cpu time 2.9159: real time 2.9185
LRDIIS: cpu time 14.4446: real time 14.4626
LRDIAG: cpu time 2.7417: real time 2.7439
MIXING: cpu time 0.0373: real time 0.0373
--------------------------------------------
LOOP: cpu time 30.9354: real time 30.9681
Broyden mixing:
rms(total) = 0.20101E-03 rms(broyden)= 0.20097E-03
rms(prec ) = 0.23505E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8890
2.9068 2.4529 2.0112 2.0112 0.9759 0.9759
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42428482
-V(xc)+E(xc) XCENC = 1.56888250
PAW double counting = 9.96890263 -9.95354610
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52985498
---------------------------------------------------
free energy TOTEN = -22.36990076 eV
energy without entropy = -22.36990076
----------------------------------------- Iteration 1( 9) ---------------------------------------
POT+DIJ: cpu time 3.1977: real time 3.2005
HAMIL1: cpu time 6.0101: real time 6.0161
LRDIAG: cpu time 2.6833: real time 2.6858
LRDIIS: cpu time 14.5241: real time 14.5421
LRDIAG: cpu time 2.9779: real time 2.9804
MIXING: cpu time 0.0383: real time 0.0383
--------------------------------------------
LOOP: cpu time 31.2318: real time 31.2654
Broyden mixing:
rms(total) = 0.41681E-04 rms(broyden)= 0.41670E-04
rms(prec ) = 0.47203E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8239
2.8881 2.5036 2.3189 1.9131 1.1981 1.0171 0.9285
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42387058
-V(xc)+E(xc) XCENC = 1.56885238
PAW double counting = 9.97131375 -9.95594714
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53030947
---------------------------------------------------
free energy TOTEN = -22.36996107 eV
energy without entropy = -22.36996107
----------------------------------------- Iteration 1( 10) ---------------------------------------
POT+DIJ: cpu time 3.1952: real time 3.1977
HAMIL1: cpu time 5.7746: real time 5.7804
LRDIAG: cpu time 2.9090: real time 2.9118
LRDIIS: cpu time 15.1638: real time 15.1823
LRDIAG: cpu time 3.0822: real time 3.0848
MIXING: cpu time 0.0395: real time 0.0395
--------------------------------------------
LOOP: cpu time 31.9561: real time 31.9900
Broyden mixing:
rms(total) = 0.19602E-04 rms(broyden)= 0.19600E-04
rms(prec ) = 0.21099E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8797
2.9347 2.7096 2.4573 2.1524 1.8693 1.0094 0.9523 0.9523
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42387226
-V(xc)+E(xc) XCENC = 1.56882991
PAW double counting = 9.97125150 -9.95588567
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53028933
---------------------------------------------------
free energy TOTEN = -22.36996585 eV
energy without entropy = -22.36996585
----------------------------------------- Iteration 1( 11) ---------------------------------------
POT+DIJ: cpu time 3.1997: real time 3.2022
HAMIL1: cpu time 5.5492: real time 5.5546
LRDIAG: cpu time 3.1410: real time 3.1440
LRDIIS: cpu time 15.8253: real time 15.8447
LRDIAG: cpu time 3.1849: real time 3.1875
MIXING: cpu time 0.0402: real time 0.0402
--------------------------------------------
LOOP: cpu time 32.6714: real time 32.7058
Broyden mixing:
rms(total) = 0.63610E-05 rms(broyden)= 0.63605E-05
rms(prec ) = 0.76702E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7843
2.9247 2.7434 2.4471 2.1466 1.9105 1.0361 1.0361 0.9490 0.8648
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42385648
-V(xc)+E(xc) XCENC = 1.56883571
PAW double counting = 9.97237290 -9.95700588
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53031468
---------------------------------------------------
free energy TOTEN = -22.36996844 eV
energy without entropy = -22.36996844
----------------------------------------- Iteration 1( 12) ---------------------------------------
POT+DIJ: cpu time 3.1933: real time 3.1959
HAMIL1: cpu time 5.4944: real time 5.4999
LRDIAG: cpu time 3.1775: real time 3.1805
LRDIIS: cpu time 16.4663: real time 16.4866
LRDIAG: cpu time 3.2654: real time 3.2679
MIXING: cpu time 0.0404: real time 0.0403
--------------------------------------------
LOOP: cpu time 33.4505: real time 33.4861
Broyden mixing:
rms(total) = 0.14426E-05 rms(broyden)= 0.14423E-05
rms(prec ) = 0.16219E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7195
2.9326 2.7266 2.4436 2.1528 1.9014 1.2121 1.1098 0.9198 0.9198 0.8763
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42386422
-V(xc)+E(xc) XCENC = 1.56883588
PAW double counting = 9.97230962 -9.95694282
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53030686
---------------------------------------------------
free energy TOTEN = -22.36996839 eV
energy without entropy = -22.36996839
----------------------------------------- Iteration 1( 13) ---------------------------------------
POT+DIJ: cpu time 3.1867: real time 3.1891
HAMIL1: cpu time 5.4941: real time 5.4995
LRDIAG: cpu time 3.1454: real time 3.1485
LRDIIS: cpu time 16.9151: real time 16.9358
LRDIAG: cpu time 3.2436: real time 3.2462
MIXING: cpu time 0.0586: real time 0.0585
--------------------------------------------
LOOP: cpu time 34.0038: real time 34.0399
Broyden mixing:
rms(total) = 0.10539E-05 rms(broyden)= 0.10538E-05
rms(prec ) = 0.12152E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6812
2.9463 2.7317 2.4461 2.1842 1.8705 1.6753 1.1119 0.9712 0.9712 0.9242
0.6612
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42386557
-V(xc)+E(xc) XCENC = 1.56883642
PAW double counting = 9.97229859 -9.95693180
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53030611
---------------------------------------------------
free energy TOTEN = -22.36996848 eV
energy without entropy = -22.36996848
----------------------------------------- Iteration 1( 14) ---------------------------------------
POT+DIJ: cpu time 3.1888: real time 3.1917
HAMIL1: cpu time 5.5177: real time 5.5232
LRDIAG: cpu time 3.0659: real time 3.0689
LRDIIS: cpu time 17.3253: real time 17.3466
LRDIAG: cpu time 3.1644: real time 3.1671
MIXING: cpu time 0.0595: real time 0.0596
--------------------------------------------
LOOP: cpu time 34.2829: real time 34.3200
Broyden mixing:
rms(total) = 0.49125E-06 rms(broyden)= 0.49118E-06
rms(prec ) = 0.54482E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6363
2.9483 2.7542 2.4378 2.2523 1.9049 1.9049 1.0604 0.9792 0.9792 0.9289
0.8584 0.6273
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42386675
-V(xc)+E(xc) XCENC = 1.56883669
PAW double counting = 9.97229979 -9.95693305
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53030518
---------------------------------------------------
free energy TOTEN = -22.36996850 eV
energy without entropy = -22.36996850
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 44.341 0.000 -0.001
dielectric tensor component 1 : 7.006 0.000 -0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0135: real time 0.0135
FORNL : cpu time 5.8688: real time 5.8721
STRESS: cpu time 13.3556: real time 13.3667
FORCOR: cpu time 0.0358: real time 0.0358
OFIELD: cpu time 0.0062: real time 0.0062
FORLOC: cpu time 0.0135: real time 0.0135
FORNL : cpu time 5.8713: real time 5.8744
STRESS: cpu time 13.3773: real time 13.3881
FORCOR: cpu time 0.0358: real time 0.0358
OFIELD: cpu time 0.0062: real time 0.0062
FORNLD: cpu time 1120.8767: real time 1121.7190
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
-0.00097 0.00188 48.56046 ( -0.00002 0.00000 1.91298)
0.00187 -0.00058 -0.00048 ( 0.00000 -0.00002 -0.00000)
48.56052 -0.00051 0.00149 ( 1.91298 -0.00000 -0.00001)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.00001 0.00002 0.58241
0.00002 -0.00001 -0.00001
0.58242 -0.00001 0.00002
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.89144 2.50649 2.66986 -0.00008 0.00005 ( 0.21283 4.00000)
1.54402 4.45720 7.56139 2.66986 -0.00002 0.00002 ( 0.21283 4.00000)
12.35220 10.69729 10.08826 2.67763 0.00004 -0.00004 ( 0.21277 4.00000)
12.35220 0.00001 5.03337 2.67757 0.00009 0.00002 ( 0.21277 4.00000)
12.35220 3.56577 2.50649 2.66993 -0.00005 0.00003 ( 0.21283 4.00000)
12.35220 1.78288 7.56139 2.66995 -0.00003 0.00000 ( 0.21283 4.00000)
1.54402 2.67431 10.08826 2.67757 0.00008 0.00001 ( 0.21277 4.00000)
1.54402 2.67434 5.03337 2.67766 -0.00002 0.00010 ( 0.21277 4.00000)
1.54402 6.24010 2.50649 2.66988 0.00002 0.00009 ( 0.21283 4.00000)
1.54402 9.80585 7.56139 2.66990 -0.00003 0.00006 ( 0.21283 4.00000)
12.35220 5.34864 10.08826 2.67756 0.00004 0.00000 ( 0.21277 4.00000)
12.35220 5.34866 5.03337 2.67763 -0.00004 0.00003 ( 0.21277 4.00000)
12.35220 8.91442 2.50649 2.66982 0.00000 0.00001 ( 0.21283 4.00000)
12.35220 7.13153 7.56139 2.66988 0.00002 -0.00006 ( 0.21283 4.00000)
1.54402 8.02296 10.08826 2.67758 0.00000 -0.00004 ( 0.21277 4.00000)
1.54402 8.02299 5.03337 2.67751 -0.00006 0.00000 ( 0.21277 4.00000)
4.63208 0.89144 2.50649 2.66990 0.00001 0.00006 ( 0.21283 4.00000)
4.63208 4.45720 7.56139 2.66992 -0.00007 0.00002 ( 0.21283 4.00000)
3.08805 10.69729 10.08826 2.67753 0.00001 0.00003 ( 0.21277 4.00000)
3.08805 0.00001 5.03337 2.67762 -0.00001 0.00012 ( 0.21277 4.00000)
3.08805 3.56577 2.50649 2.66980 -0.00002 0.00005 ( 0.21283 4.00000)
3.08805 1.78288 7.56139 2.66980 0.00005 -0.00005 ( 0.21283 4.00000)
4.63208 2.67431 10.08826 2.67762 0.00001 -0.00002 ( 0.21277 4.00000)
4.63208 2.67434 5.03337 2.67752 0.00007 0.00003 ( 0.21277 4.00000)
4.63208 6.24010 2.50649 2.66987 0.00001 0.00003 ( 0.21283 4.00000)
4.63208 9.80585 7.56139 2.66983 0.00004 -0.00006 ( 0.21283 4.00000)
3.08805 5.34864 10.08826 2.67759 -0.00004 -0.00003 ( 0.21277 4.00000)
3.08805 5.34866 5.03337 2.67750 -0.00002 -0.00002 ( 0.21277 4.00000)
3.08805 8.91442 2.50649 2.66991 -0.00003 0.00002 ( 0.21283 4.00000)
3.08805 7.13153 7.56139 2.66990 -0.00003 0.00001 ( 0.21283 4.00000)
4.63208 8.02296 10.08826 2.67757 0.00004 -0.00003 ( 0.21277 4.00000)
4.63208 8.02299 5.03337 2.67764 -0.00000 0.00000 ( 0.21277 4.00000)
7.72012 0.89144 2.50649 2.66991 0.00003 0.00008 ( 0.21283 4.00000)
7.72012 4.45720 7.56139 2.66985 0.00007 -0.00001 ( 0.21283 4.00000)
6.17610 10.69729 10.08826 2.67758 -0.00002 -0.00000 ( 0.21277 4.00000)
6.17610 0.00001 5.03337 2.67749 -0.00005 0.00001 ( 0.21277 4.00000)
6.17610 3.56577 2.50649 2.66990 -0.00008 0.00007 ( 0.21283 4.00000)
6.17610 1.78288 7.56139 2.66993 0.00000 -0.00004 ( 0.21283 4.00000)
7.72012 2.67431 10.08826 2.67754 -0.00001 -0.00000 ( 0.21277 4.00000)
7.72012 2.67434 5.03337 2.67763 0.00001 0.00002 ( 0.21277 4.00000)
7.72012 6.24010 2.50649 2.66988 -0.00004 0.00007 ( 0.21283 4.00000)
7.72012 9.80585 7.56139 2.66991 -0.00006 0.00003 ( 0.21283 4.00000)
6.17610 5.34864 10.08826 2.67759 0.00004 -0.00010 ( 0.21277 4.00000)
6.17610 5.34866 5.03337 2.67768 -0.00002 0.00002 ( 0.21277 4.00000)
6.17610 8.91442 2.50649 2.66987 0.00005 0.00007 ( 0.21283 4.00000)
6.17610 7.13153 7.56139 2.66986 0.00002 -0.00006 ( 0.21283 4.00000)
7.72012 8.02296 10.08826 2.67764 -0.00004 -0.00003 ( 0.21277 4.00000)
7.72012 8.02299 5.03337 2.67751 0.00005 0.00003 ( 0.21277 4.00000)
10.80818 0.89144 2.50649 2.66987 0.00003 0.00008 ( 0.21283 4.00000)
10.80818 4.45720 7.56139 2.66988 0.00003 0.00002 ( 0.21283 4.00000)
9.26415 10.69729 10.08826 2.67754 0.00005 0.00004 ( 0.21277 4.00000)
9.26415 0.00001 5.03337 2.67766 -0.00002 0.00000 ( 0.21277 4.00000)
9.26415 3.56577 2.50649 2.66992 0.00003 0.00001 ( 0.21283 4.00000)
9.26415 1.78288 7.56139 2.66988 0.00000 -0.00002 ( 0.21283 4.00000)
10.80818 2.67431 10.08826 2.67759 0.00003 -0.00004 ( 0.21277 4.00000)
10.80818 2.67434 5.03337 2.67749 -0.00005 -0.00004 ( 0.21277 4.00000)
10.80818 6.24010 2.50649 2.66988 -0.00005 0.00007 ( 0.21283 4.00000)
10.80818 9.80585 7.56139 2.66982 0.00003 -0.00009 ( 0.21283 4.00000)
9.26415 5.34864 10.08826 2.67762 -0.00000 -0.00003 ( 0.21277 4.00000)
9.26415 5.34866 5.03337 2.67750 0.00001 0.00005 ( 0.21277 4.00000)
9.26415 8.91442 2.50649 2.66988 -0.00006 0.00003 ( 0.21283 4.00000)
9.26415 7.13153 7.56139 2.66991 -0.00005 0.00005 ( 0.21283 4.00000)
10.80818 8.02296 10.08826 2.67758 -0.00003 -0.00004 ( 0.21277 4.00000)
10.80818 8.02299 5.03337 2.67763 -0.00004 0.00006 ( 0.21277 4.00000)
1.54402 0.89146 4.40750 -2.69473 0.00011 0.00002 ( -0.08974 4.00000)
1.54402 4.45719 9.46240 -2.69475 -0.00009 -0.00002 ( -0.08974 4.00000)
12.35220 10.69730 1.87353 -2.64974 -0.00008 0.00020 ( -0.08957 4.00000)
12.35220 0.00000 6.92843 -2.64960 0.00016 0.00013 ( -0.08957 4.00000)
12.35220 3.56578 4.40750 -2.69475 0.00011 -0.00007 ( -0.08974 4.00000)
12.35220 1.78287 9.46240 -2.69492 0.00013 0.00009 ( -0.08974 4.00000)
1.54402 2.67433 1.87353 -2.64984 0.00004 0.00001 ( -0.08957 4.00000)
1.54402 2.67433 6.92843 -2.64966 -0.00004 0.00012 ( -0.08957 4.00000)
1.54402 6.24011 4.40750 -2.69451 -0.00010 0.00015 ( -0.08974 4.00000)
1.54402 9.80584 9.46240 -2.69481 0.00004 0.00012 ( -0.08974 4.00000)
12.35220 5.34865 1.87353 -2.64977 -0.00021 0.00011 ( -0.08957 4.00000)
12.35220 5.34865 6.92843 -2.64969 0.00001 -0.00009 ( -0.08957 4.00000)
12.35220 8.91443 4.40750 -2.69450 -0.00017 0.00015 ( -0.08974 4.00000)
12.35220 7.13152 9.46240 -2.69478 -0.00006 0.00003 ( -0.08974 4.00000)
1.54402 8.02298 1.87353 -2.64984 -0.00023 -0.00004 ( -0.08957 4.00000)
1.54402 8.02298 6.92843 -2.64963 0.00006 0.00009 ( -0.08957 4.00000)
4.63208 0.89146 4.40750 -2.69451 -0.00013 0.00018 ( -0.08974 4.00000)
4.63208 4.45719 9.46240 -2.69488 0.00014 0.00015 ( -0.08974 4.00000)
3.08805 10.69730 1.87353 -2.64983 -0.00019 0.00003 ( -0.08957 4.00000)
3.08805 0.00000 6.92843 -2.64963 0.00001 -0.00003 ( -0.08957 4.00000)
3.08805 3.56578 4.40750 -2.69470 -0.00007 0.00010 ( -0.08974 4.00000)
3.08805 1.78287 9.46240 -2.69478 -0.00006 0.00002 ( -0.08974 4.00000)
4.63208 2.67433 1.87353 -2.64971 -0.00014 0.00013 ( -0.08957 4.00000)
4.63208 2.67433 6.92843 -2.64966 0.00020 0.00002 ( -0.08957 4.00000)
4.63208 6.24011 4.40750 -2.69465 0.00013 0.00004 ( -0.08974 4.00000)
4.63208 9.80584 9.46240 -2.69468 -0.00007 -0.00003 ( -0.08974 4.00000)
3.08805 5.34865 1.87353 -2.64978 -0.00010 0.00001 ( -0.08957 4.00000)
3.08805 5.34865 6.92843 -2.64960 0.00014 0.00009 ( -0.08957 4.00000)
3.08805 8.91443 4.40750 -2.69463 -0.00002 -0.00008 ( -0.08974 4.00000)
3.08805 7.13152 9.46240 -2.69485 0.00017 0.00006 ( -0.08974 4.00000)
4.63208 8.02298 1.87353 -2.64975 -0.00014 -0.00003 ( -0.08957 4.00000)
4.63208 8.02298 6.92843 -2.64962 0.00002 -0.00002 ( -0.08957 4.00000)
7.72012 0.89146 4.40750 -2.69465 -0.00001 -0.00008 ( -0.08974 4.00000)
7.72012 4.45719 9.46240 -2.69482 0.00002 0.00003 ( -0.08974 4.00000)
6.17610 10.69730 1.87353 -2.64986 -0.00027 0.00008 ( -0.08957 4.00000)
6.17610 0.00000 6.92843 -2.64963 0.00010 -0.00001 ( -0.08957 4.00000)
6.17610 3.56578 4.40750 -2.69469 0.00002 0.00007 ( -0.08974 4.00000)
6.17610 1.78287 9.46240 -2.69489 0.00005 0.00006 ( -0.08974 4.00000)
7.72012 2.67433 1.87353 -2.64989 -0.00021 -0.00007 ( -0.08957 4.00000)
7.72012 2.67433 6.92843 -2.64974 -0.00005 0.00018 ( -0.08957 4.00000)
7.72012 6.24011 4.40750 -2.69461 -0.00020 0.00029 ( -0.08974 4.00000)
7.72012 9.80584 9.46240 -2.69474 0.00008 0.00011 ( -0.08974 4.00000)
6.17610 5.34865 1.87353 -2.64970 0.00001 0.00029 ( -0.08957 4.00000)
6.17610 5.34865 6.92843 -2.64961 -0.00003 0.00010 ( -0.08957 4.00000)
6.17610 8.91443 4.40750 -2.69462 -0.00008 0.00011 ( -0.08974 4.00000)
6.17610 7.13152 9.46240 -2.69479 -0.00003 -0.00005 ( -0.08974 4.00000)
7.72012 8.02298 1.87353 -2.64977 -0.00008 0.00008 ( -0.08957 4.00000)
7.72012 8.02298 6.92843 -2.64960 0.00013 0.00003 ( -0.08957 4.00000)
10.80818 0.89146 4.40750 -2.69457 -0.00011 0.00014 ( -0.08974 4.00000)
10.80818 4.45719 9.46240 -2.69484 0.00002 0.00005 ( -0.08974 4.00000)
9.26415 10.69730 1.87353 -2.64980 0.00001 0.00004 ( -0.08957 4.00000)
9.26415 0.00000 6.92843 -2.64960 -0.00005 0.00000 ( -0.08957 4.00000)
9.26415 3.56578 4.40750 -2.69470 -0.00018 0.00015 ( -0.08974 4.00000)
9.26415 1.78287 9.46240 -2.69474 0.00003 0.00001 ( -0.08974 4.00000)
10.80818 2.67433 1.87353 -2.64983 -0.00011 0.00009 ( -0.08957 4.00000)
10.80818 2.67433 6.92843 -2.64967 0.00012 -0.00001 ( -0.08957 4.00000)
10.80818 6.24011 4.40750 -2.69462 0.00009 -0.00008 ( -0.08974 4.00000)
10.80818 9.80584 9.46240 -2.69474 -0.00004 0.00001 ( -0.08974 4.00000)
9.26415 5.34865 1.87353 -2.64977 -0.00025 0.00009 ( -0.08957 4.00000)
9.26415 5.34865 6.92843 -2.64961 0.00018 0.00007 ( -0.08957 4.00000)
9.26415 8.91443 4.40750 -2.69474 0.00012 -0.00006 ( -0.08974 4.00000)
9.26415 7.13152 9.46240 -2.69483 0.00001 0.00006 ( -0.08974 4.00000)
10.80818 8.02298 1.87353 -2.64973 -0.00009 0.00004 ( -0.08957 4.00000)
10.80818 8.02298 6.92843 -2.64958 0.00009 0.00010 ( -0.08957 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.09695 -0.00132 0.00436
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 3.2634: real time 3.2662
HAMIL1: cpu time 6.0550: real time 6.0604
LRDIAG: cpu time 2.9660: real time 2.9685
LRDIIS: cpu time 15.0765: real time 15.0941
LRDIAG: cpu time 3.7697: real time 3.7727
--------------------------------------------
LOOP: cpu time 31.1308: real time 31.1621
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 = -22.47140201
---------------------------------------------------
free energy TOTEN = -22.47140201 eV
energy without entropy = -22.47140201
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 3.2171: real time 3.2198
HAMIL1: cpu time 5.9229: real time 5.9283
LRDIAG: cpu time 2.6458: real time 2.6480
LRDIIS: cpu time 12.8634: real time 12.8785
LRDIAG: cpu time 4.1132: real time 4.1166
MIXING: cpu time 0.0506: real time 0.0507
--------------------------------------------
LOOP: cpu time 30.5329: real time 30.5632
Broyden mixing:
rms(total) = 0.69577E+00 rms(broyden)= 0.69546E+00
rms(prec ) = 0.81999E+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 = -23.05286042
---------------------------------------------------
free energy TOTEN = -23.05286042 eV
energy without entropy = -23.05286042
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 3.1876: real time 3.1899
HAMIL1: cpu time 5.7582: real time 5.7635
LRDIAG: cpu time 3.2255: real time 3.2286
LRDIIS: cpu time 13.1438: real time 13.1589
LRDIAG: cpu time 2.8053: real time 2.8077
MIXING: cpu time 0.0511: real time 0.0512
--------------------------------------------
LOOP: cpu time 29.9394: real time 29.9690
Broyden mixing:
rms(total) = 0.41074E+00 rms(broyden)= 0.41072E+00
rms(prec ) = 0.47794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3587
2.3587
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43827090
-V(xc)+E(xc) XCENC = 0.25256249
PAW double counting = 1.95104745 -1.94888785
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.21883489
---------------------------------------------------
free energy TOTEN = -22.40238369 eV
energy without entropy = -22.40238369
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 3.1909: real time 3.1935
HAMIL1: cpu time 6.0694: real time 6.0749
LRDIAG: cpu time 2.8616: real time 2.8644
LRDIIS: cpu time 13.6465: real time 13.6623
LRDIAG: cpu time 2.6260: real time 2.6278
MIXING: cpu time 0.0515: real time 0.0515
--------------------------------------------
LOOP: cpu time 30.1578: real time 30.1879
Broyden mixing:
rms(total) = 0.64016E-01 rms(broyden)= 0.64010E-01
rms(prec ) = 0.72716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2187
2.0572 2.3802
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.32902193
-V(xc)+E(xc) XCENC = 1.41643869
PAW double counting = 10.44403719 -10.43070976
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.41259582
---------------------------------------------------
free energy TOTEN = -22.31185164 eV
energy without entropy = -22.31185164
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 3.1890: real time 3.1915
HAMIL1: cpu time 5.8070: real time 5.8125
LRDIAG: cpu time 2.7002: real time 2.7027
LRDIIS: cpu time 13.5635: real time 13.5795
LRDIAG: cpu time 2.8888: real time 2.8911
MIXING: cpu time 0.0521: real time 0.0522
--------------------------------------------
LOOP: cpu time 29.9142: real time 29.9444
Broyden mixing:
rms(total) = 0.76738E-02 rms(broyden)= 0.76720E-02
rms(prec ) = 0.83800E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0148
1.4782 2.4671 2.0990
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40539563
-V(xc)+E(xc) XCENC = 1.54774585
PAW double counting = 10.35052025 -10.33503399
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.50542776
---------------------------------------------------
free energy TOTEN = -22.34759129 eV
energy without entropy = -22.34759129
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 3.1864: real time 3.1888
HAMIL1: cpu time 5.9775: real time 5.9831
LRDIAG: cpu time 2.9757: real time 2.9786
LRDIIS: cpu time 13.7210: real time 13.7370
LRDIAG: cpu time 2.7723: real time 2.7745
MIXING: cpu time 0.0527: real time 0.0528
--------------------------------------------
LOOP: cpu time 30.5646: real time 30.5956
Broyden mixing:
rms(total) = 0.37193E-02 rms(broyden)= 0.37187E-02
rms(prec ) = 0.39964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1062
1.0502 3.0034 1.8643 2.5070
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41761299
-V(xc)+E(xc) XCENC = 1.56128733
PAW double counting = 10.14487880 -10.12943767
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51175989
---------------------------------------------------
free energy TOTEN = -22.35264441 eV
energy without entropy = -22.35264441
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 3.1848: real time 3.1871
HAMIL1: cpu time 5.8498: real time 5.8552
LRDIAG: cpu time 2.9883: real time 2.9911
LRDIIS: cpu time 13.7954: real time 13.8116
LRDIAG: cpu time 2.9439: real time 2.9460
MIXING: cpu time 0.0534: real time 0.0535
--------------------------------------------
LOOP: cpu time 30.5321: real time 30.5626
Broyden mixing:
rms(total) = 0.74118E-03 rms(broyden)= 0.74094E-03
rms(prec ) = 0.87935E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8678
2.8254 2.4320 1.9787 0.9403 1.1627
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42108141
-V(xc)+E(xc) XCENC = 1.56772676
PAW double counting = 9.94375086 -9.92840658
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51805839
---------------------------------------------------
free energy TOTEN = -22.35606877 eV
energy without entropy = -22.35606877
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 3.1903: real time 3.1927
HAMIL1: cpu time 5.8781: real time 5.8835
LRDIAG: cpu time 2.9706: real time 2.9731
LRDIIS: cpu time 14.5509: real time 14.5680
LRDIAG: cpu time 2.4820: real time 2.4840
MIXING: cpu time 0.0374: real time 0.0374
--------------------------------------------
LOOP: cpu time 30.8262: real time 30.8572
Broyden mixing:
rms(total) = 0.21118E-03 rms(broyden)= 0.21106E-03
rms(prec ) = 0.24701E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8578
2.9036 2.4564 1.9146 1.9146 0.9787 0.9787
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42384117
-V(xc)+E(xc) XCENC = 1.56853755
PAW double counting = 9.96767272 -9.95231991
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51599976
---------------------------------------------------
free energy TOTEN = -22.35595057 eV
energy without entropy = -22.35595057
----------------------------------------- Iteration 2( 9) ---------------------------------------
POT+DIJ: cpu time 3.1924: real time 3.1949
HAMIL1: cpu time 5.9104: real time 5.9160
LRDIAG: cpu time 2.6509: real time 2.6530
LRDIIS: cpu time 14.3004: real time 14.3173
LRDIAG: cpu time 3.0610: real time 3.0633
MIXING: cpu time 0.0387: real time 0.0386
--------------------------------------------
LOOP: cpu time 30.8714: real time 30.9020
Broyden mixing:
rms(total) = 0.54407E-04 rms(broyden)= 0.54386E-04
rms(prec ) = 0.59145E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8207
2.8848 2.4951 2.3131 1.9114 1.1866 1.0253 0.9284
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42339726
-V(xc)+E(xc) XCENC = 1.56850506
PAW double counting = 9.96784272 -9.95248204
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51648859
---------------------------------------------------
free energy TOTEN = -22.35602011 eV
energy without entropy = -22.35602011
----------------------------------------- Iteration 2( 10) ---------------------------------------
POT+DIJ: cpu time 3.1895: real time 3.1920
HAMIL1: cpu time 5.8656: real time 5.8709
LRDIAG: cpu time 3.1312: real time 3.1339
LRDIIS: cpu time 15.2593: real time 15.2774
LRDIAG: cpu time 2.8581: real time 2.8602
MIXING: cpu time 0.0393: real time 0.0393
--------------------------------------------
LOOP: cpu time 32.2191: real time 32.2515
Broyden mixing:
rms(total) = 0.19790E-04 rms(broyden)= 0.19786E-04
rms(prec ) = 0.21615E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8208
2.9107 2.5331 2.4661 2.0195 1.6449 1.0676 0.9623 0.9623
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42340707
-V(xc)+E(xc) XCENC = 1.56848820
PAW double counting = 9.96912511 -9.95376338
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51646691
---------------------------------------------------
free energy TOTEN = -22.35602406 eV
energy without entropy = -22.35602406
----------------------------------------- Iteration 2( 11) ---------------------------------------
POT+DIJ: cpu time 3.1871: real time 3.1898
HAMIL1: cpu time 5.9214: real time 5.9270
LRDIAG: cpu time 2.9278: real time 2.9305
LRDIIS: cpu time 15.8972: real time 15.9161
LRDIAG: cpu time 2.9493: real time 2.9516
MIXING: cpu time 0.0401: real time 0.0401
--------------------------------------------
LOOP: cpu time 32.6367: real time 32.6703
Broyden mixing:
rms(total) = 0.81557E-05 rms(broyden)= 0.81546E-05
rms(prec ) = 0.97402E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7897
2.9224 2.7236 2.4483 2.0891 1.8986 1.1409 1.0391 0.9646 0.8805
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42338984
-V(xc)+E(xc) XCENC = 1.56849526
PAW double counting = 9.97006916 -9.95470621
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51649524
---------------------------------------------------
free energy TOTEN = -22.35602687 eV
energy without entropy = -22.35602687
----------------------------------------- Iteration 2( 12) ---------------------------------------
POT+DIJ: cpu time 3.1874: real time 3.1902
HAMIL1: cpu time 5.9546: real time 5.9600
LRDIAG: cpu time 2.8919: real time 2.8942
LRDIIS: cpu time 16.9257: real time 16.9457
LRDIAG: cpu time 2.6304: real time 2.6324
MIXING: cpu time 0.0411: real time 0.0412
--------------------------------------------
LOOP: cpu time 33.3468: real time 33.3812
Broyden mixing:
rms(total) = 0.14992E-05 rms(broyden)= 0.14982E-05
rms(prec ) = 0.16666E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7297
2.9271 2.6953 2.4447 2.1580 1.8925 1.1725 1.1725 0.9450 0.9450 0.9447
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42339634
-V(xc)+E(xc) XCENC = 1.56849398
PAW double counting = 9.97011060 -9.95474790
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51648764
---------------------------------------------------
free energy TOTEN = -22.35602731 eV
energy without entropy = -22.35602731
----------------------------------------- Iteration 2( 13) ---------------------------------------
POT+DIJ: cpu time 3.1890: real time 3.1915
HAMIL1: cpu time 5.8048: real time 5.8101
LRDIAG: cpu time 2.7004: real time 2.7030
LRDIIS: cpu time 17.2156: real time 17.2357
LRDIAG: cpu time 2.9737: real time 2.9760
MIXING: cpu time 0.0577: real time 0.0578
--------------------------------------------
LOOP: cpu time 33.7403: real time 33.7746
Broyden mixing:
rms(total) = 0.10710E-05 rms(broyden)= 0.10708E-05
rms(prec ) = 0.12455E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6771
2.9306 2.7017 2.4383 2.2224 1.8981 1.4662 1.1798 0.9764 0.9764 0.9427
0.7153
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42339735
-V(xc)+E(xc) XCENC = 1.56849454
PAW double counting = 9.97012194 -9.95475926
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51648725
---------------------------------------------------
free energy TOTEN = -22.35602740 eV
energy without entropy = -22.35602740
----------------------------------------- Iteration 2( 14) ---------------------------------------
POT+DIJ: cpu time 3.1899: real time 3.1923
HAMIL1: cpu time 6.1472: real time 6.1530
LRDIAG: cpu time 2.7495: real time 2.7519
LRDIIS: cpu time 17.2038: real time 17.2239
LRDIAG: cpu time 2.9962: real time 2.9984
MIXING: cpu time 0.0590: real time 0.0590
--------------------------------------------
LOOP: cpu time 34.0629: real time 34.0974
Broyden mixing:
rms(total) = 0.51038E-06 rms(broyden)= 0.51027E-06
rms(prec ) = 0.56314E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6204
2.9354 2.7108 2.4377 2.2617 1.8975 1.6228 1.2050 0.9979 0.9979 0.9453
0.7772 0.6556
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42339836
-V(xc)+E(xc) XCENC = 1.56849465
PAW double counting = 9.97012444 -9.95476178
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51648634
---------------------------------------------------
free energy TOTEN = -22.35602739 eV
energy without entropy = -22.35602739
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.000 44.313 -0.001
dielectric tensor component 2 : 0.000 7.003 -0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0136: real time 0.0136
FORNL : cpu time 5.8636: real time 5.8665
STRESS: cpu time 13.4251: real time 13.4350
FORCOR: cpu time 0.0358: real time 0.0358
OFIELD: cpu time 0.0064: real time 0.0064
FORLOC: cpu time 0.0135: real time 0.0136
FORNL : cpu time 5.8625: real time 5.8654
STRESS: cpu time 13.4461: real time 13.4564
FORCOR: cpu time 0.0362: real time 0.0362
OFIELD: cpu time 0.0063: real time 0.0064
FORNLD: cpu time 1120.4639: real time 1121.2833
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
-0.00143 0.00130 0.00016 ( -0.00000 0.00001 0.00000)
0.00131 -0.00028 48.55672 ( 0.00001 -0.00001 1.91307)
0.00018 48.55678 0.00128 ( 0.00000 1.91307 -0.00001)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
-0.00002 0.00002 0.00000
0.00002 -0.00000 0.58237
0.00000 0.58237 0.00002
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.89144 2.50649 -0.00000 2.67006 0.00011 ( 0.21283 4.00000)
1.54402 4.45720 7.56139 0.00002 2.67003 -0.00003 ( 0.21283 4.00000)
12.35220 10.69729 10.08826 0.00004 2.67774 0.00005 ( 0.21277 4.00000)
12.35220 0.00001 5.03337 0.00005 2.67772 -0.00005 ( 0.21277 4.00000)
12.35220 3.56577 2.50649 -0.00007 2.67003 0.00007 ( 0.21283 4.00000)
12.35220 1.78288 7.56139 0.00002 2.67009 -0.00003 ( 0.21283 4.00000)
1.54402 2.67431 10.08826 0.00003 2.67772 0.00001 ( 0.21277 4.00000)
1.54402 2.67434 5.03337 -0.00007 2.67775 -0.00002 ( 0.21277 4.00000)
1.54402 6.24010 2.50649 -0.00002 2.67008 -0.00005 ( 0.21283 4.00000)
1.54402 9.80585 7.56139 0.00001 2.67011 0.00003 ( 0.21283 4.00000)
12.35220 5.34864 10.08826 -0.00005 2.67776 0.00000 ( 0.21277 4.00000)
12.35220 5.34866 5.03337 0.00001 2.67771 -0.00001 ( 0.21277 4.00000)
12.35220 8.91442 2.50649 0.00002 2.67009 0.00005 ( 0.21283 4.00000)
12.35220 7.13153 7.56139 -0.00001 2.67011 0.00001 ( 0.21283 4.00000)
1.54402 8.02296 10.08826 0.00006 2.67777 -0.00002 ( 0.21277 4.00000)
1.54402 8.02299 5.03337 -0.00002 2.67783 -0.00003 ( 0.21277 4.00000)
4.63208 0.89144 2.50649 -0.00010 2.67012 0.00005 ( 0.21283 4.00000)
4.63208 4.45720 7.56139 -0.00000 2.67006 -0.00001 ( 0.21283 4.00000)
3.08805 10.69729 10.08826 0.00001 2.67773 0.00003 ( 0.21277 4.00000)
3.08805 0.00001 5.03337 0.00001 2.67776 0.00001 ( 0.21277 4.00000)
3.08805 3.56577 2.50649 0.00001 2.67007 0.00004 ( 0.21283 4.00000)
3.08805 1.78288 7.56139 0.00004 2.67004 0.00000 ( 0.21283 4.00000)
4.63208 2.67431 10.08826 0.00004 2.67772 0.00003 ( 0.21277 4.00000)
4.63208 2.67434 5.03337 -0.00002 2.67771 -0.00003 ( 0.21277 4.00000)
4.63208 6.24010 2.50649 -0.00003 2.67017 0.00003 ( 0.21283 4.00000)
4.63208 9.80585 7.56139 -0.00002 2.67010 0.00002 ( 0.21283 4.00000)
3.08805 5.34864 10.08826 0.00003 2.67774 -0.00002 ( 0.21277 4.00000)
3.08805 5.34866 5.03337 -0.00001 2.67772 -0.00005 ( 0.21277 4.00000)
3.08805 8.91442 2.50649 -0.00004 2.67008 0.00000 ( 0.21283 4.00000)
3.08805 7.13153 7.56139 0.00002 2.67006 0.00001 ( 0.21283 4.00000)
4.63208 8.02296 10.08826 -0.00005 2.67772 0.00003 ( 0.21277 4.00000)
4.63208 8.02299 5.03337 0.00004 2.67782 0.00001 ( 0.21277 4.00000)
7.72012 0.89144 2.50649 0.00000 2.67001 0.00002 ( 0.21283 4.00000)
7.72012 4.45720 7.56139 -0.00006 2.67007 -0.00001 ( 0.21283 4.00000)
6.17610 10.69729 10.08826 0.00003 2.67776 0.00005 ( 0.21277 4.00000)
6.17610 0.00001 5.03337 -0.00001 2.67774 -0.00003 ( 0.21277 4.00000)
6.17610 3.56577 2.50649 -0.00004 2.67006 0.00007 ( 0.21283 4.00000)
6.17610 1.78288 7.56139 0.00007 2.67011 -0.00001 ( 0.21283 4.00000)
7.72012 2.67431 10.08826 0.00007 2.67770 -0.00001 ( 0.21277 4.00000)
7.72012 2.67434 5.03337 -0.00005 2.67776 -0.00004 ( 0.21277 4.00000)
7.72012 6.24010 2.50649 -0.00003 2.67014 -0.00002 ( 0.21283 4.00000)
7.72012 9.80585 7.56139 -0.00000 2.67003 0.00003 ( 0.21283 4.00000)
6.17610 5.34864 10.08826 -0.00004 2.67767 -0.00003 ( 0.21277 4.00000)
6.17610 5.34866 5.03337 -0.00001 2.67770 0.00002 ( 0.21277 4.00000)
6.17610 8.91442 2.50649 -0.00003 2.67010 0.00006 ( 0.21283 4.00000)
6.17610 7.13153 7.56139 -0.00001 2.67007 0.00001 ( 0.21283 4.00000)
7.72012 8.02296 10.08826 0.00004 2.67776 0.00002 ( 0.21277 4.00000)
7.72012 8.02299 5.03337 -0.00006 2.67782 0.00002 ( 0.21277 4.00000)
10.80818 0.89144 2.50649 -0.00003 2.67012 0.00004 ( 0.21283 4.00000)
10.80818 4.45720 7.56139 -0.00006 2.67005 -0.00001 ( 0.21283 4.00000)
9.26415 10.69729 10.08826 -0.00004 2.67772 0.00006 ( 0.21277 4.00000)
9.26415 0.00001 5.03337 -0.00000 2.67775 -0.00003 ( 0.21277 4.00000)
9.26415 3.56577 2.50649 -0.00002 2.67006 0.00004 ( 0.21283 4.00000)
9.26415 1.78288 7.56139 -0.00000 2.67008 -0.00002 ( 0.21283 4.00000)
10.80818 2.67431 10.08826 0.00001 2.67771 0.00007 ( 0.21277 4.00000)
10.80818 2.67434 5.03337 0.00003 2.67781 -0.00001 ( 0.21277 4.00000)
10.80818 6.24010 2.50649 -0.00007 2.67015 0.00005 ( 0.21283 4.00000)
10.80818 9.80585 7.56139 0.00000 2.67003 0.00001 ( 0.21283 4.00000)
9.26415 5.34864 10.08826 -0.00001 2.67774 -0.00004 ( 0.21277 4.00000)
9.26415 5.34866 5.03337 0.00001 2.67774 0.00005 ( 0.21277 4.00000)
9.26415 8.91442 2.50649 -0.00002 2.67007 0.00000 ( 0.21283 4.00000)
9.26415 7.13153 7.56139 0.00005 2.67009 -0.00000 ( 0.21283 4.00000)
10.80818 8.02296 10.08826 0.00002 2.67773 -0.00003 ( 0.21277 4.00000)
10.80818 8.02299 5.03337 -0.00007 2.67775 -0.00002 ( 0.21277 4.00000)
1.54402 0.89146 4.40750 -0.00011 -2.69417 0.00008 ( -0.08974 4.00000)
1.54402 4.45719 9.46240 0.00008 -2.69415 0.00007 ( -0.08974 4.00000)
12.35220 10.69730 1.87353 -0.00011 -2.64901 0.00014 ( -0.08957 4.00000)
12.35220 0.00000 6.92843 0.00008 -2.64930 -0.00003 ( -0.08957 4.00000)
12.35220 3.56578 4.40750 -0.00008 -2.69420 0.00003 ( -0.08974 4.00000)
12.35220 1.78287 9.46240 -0.00005 -2.69424 0.00006 ( -0.08974 4.00000)
1.54402 2.67433 1.87353 -0.00018 -2.64897 0.00006 ( -0.08957 4.00000)
1.54402 2.67433 6.92843 0.00002 -2.64926 0.00006 ( -0.08957 4.00000)
1.54402 6.24011 4.40750 0.00006 -2.69431 0.00008 ( -0.08974 4.00000)
1.54402 9.80584 9.46240 0.00012 -2.69425 0.00006 ( -0.08974 4.00000)
12.35220 5.34865 1.87353 -0.00006 -2.64890 -0.00003 ( -0.08957 4.00000)
12.35220 5.34865 6.92843 -0.00001 -2.64925 -0.00001 ( -0.08957 4.00000)
12.35220 8.91443 4.40750 0.00007 -2.69423 0.00009 ( -0.08974 4.00000)
12.35220 7.13152 9.46240 -0.00007 -2.69421 0.00004 ( -0.08974 4.00000)
1.54402 8.02298 1.87353 0.00001 -2.64903 0.00002 ( -0.08957 4.00000)
1.54402 8.02298 6.92843 0.00009 -2.64924 0.00019 ( -0.08957 4.00000)
4.63208 0.89146 4.40750 -0.00009 -2.69411 0.00004 ( -0.08974 4.00000)
4.63208 4.45719 9.46240 0.00009 -2.69424 0.00004 ( -0.08974 4.00000)
3.08805 10.69730 1.87353 0.00001 -2.64900 0.00025 ( -0.08957 4.00000)
3.08805 0.00000 6.92843 0.00011 -2.64929 0.00002 ( -0.08957 4.00000)
3.08805 3.56578 4.40750 0.00000 -2.69408 0.00004 ( -0.08974 4.00000)
3.08805 1.78287 9.46240 -0.00007 -2.69425 0.00002 ( -0.08974 4.00000)
4.63208 2.67433 1.87353 -0.00024 -2.64895 -0.00003 ( -0.08957 4.00000)
4.63208 2.67433 6.92843 0.00001 -2.64917 0.00010 ( -0.08957 4.00000)
4.63208 6.24011 4.40750 -0.00003 -2.69427 0.00011 ( -0.08974 4.00000)
4.63208 9.80584 9.46240 -0.00003 -2.69414 0.00014 ( -0.08974 4.00000)
3.08805 5.34865 1.87353 -0.00020 -2.64902 0.00003 ( -0.08957 4.00000)
3.08805 5.34865 6.92843 0.00005 -2.64925 0.00001 ( -0.08957 4.00000)
3.08805 8.91443 4.40750 0.00001 -2.69416 0.00016 ( -0.08974 4.00000)
3.08805 7.13152 9.46240 0.00005 -2.69419 0.00007 ( -0.08974 4.00000)
4.63208 8.02298 1.87353 -0.00017 -2.64900 -0.00001 ( -0.08957 4.00000)
4.63208 8.02298 6.92843 0.00010 -2.64926 0.00014 ( -0.08957 4.00000)
7.72012 0.89146 4.40750 -0.00004 -2.69426 0.00010 ( -0.08974 4.00000)
7.72012 4.45719 9.46240 0.00016 -2.69426 0.00005 ( -0.08974 4.00000)
6.17610 10.69730 1.87353 -0.00003 -2.64890 0.00000 ( -0.08957 4.00000)
6.17610 0.00000 6.92843 0.00001 -2.64930 -0.00004 ( -0.08957 4.00000)
6.17610 3.56578 4.40750 0.00014 -2.69430 0.00012 ( -0.08974 4.00000)
6.17610 1.78287 9.46240 -0.00002 -2.69423 0.00010 ( -0.08974 4.00000)
7.72012 2.67433 1.87353 0.00004 -2.64900 0.00003 ( -0.08957 4.00000)
7.72012 2.67433 6.92843 0.00000 -2.64930 0.00009 ( -0.08957 4.00000)
7.72012 6.24011 4.40750 -0.00019 -2.69420 0.00014 ( -0.08974 4.00000)
7.72012 9.80584 9.46240 0.00003 -2.69409 -0.00002 ( -0.08974 4.00000)
6.17610 5.34865 1.87353 -0.00016 -2.64899 0.00007 ( -0.08957 4.00000)
6.17610 5.34865 6.92843 -0.00003 -2.64927 0.00011 ( -0.08957 4.00000)
6.17610 8.91443 4.40750 -0.00012 -2.69427 0.00003 ( -0.08974 4.00000)
6.17610 7.13152 9.46240 -0.00005 -2.69426 0.00011 ( -0.08974 4.00000)
7.72012 8.02298 1.87353 -0.00007 -2.64898 0.00005 ( -0.08957 4.00000)
7.72012 8.02298 6.92843 0.00013 -2.64925 0.00003 ( -0.08957 4.00000)
10.80818 0.89146 4.40750 -0.00002 -2.69424 0.00010 ( -0.08974 4.00000)
10.80818 4.45719 9.46240 0.00014 -2.69423 0.00007 ( -0.08974 4.00000)
9.26415 10.69730 1.87353 -0.00024 -2.64904 0.00009 ( -0.08957 4.00000)
9.26415 0.00000 6.92843 0.00006 -2.64924 0.00010 ( -0.08957 4.00000)
9.26415 3.56578 4.40750 -0.00005 -2.69420 0.00013 ( -0.08974 4.00000)
9.26415 1.78287 9.46240 -0.00010 -2.69420 0.00008 ( -0.08974 4.00000)
10.80818 2.67433 1.87353 -0.00016 -2.64902 -0.00003 ( -0.08957 4.00000)
10.80818 2.67433 6.92843 0.00003 -2.64924 0.00010 ( -0.08957 4.00000)
10.80818 6.24011 4.40750 -0.00007 -2.69415 0.00004 ( -0.08974 4.00000)
10.80818 9.80584 9.46240 0.00001 -2.69432 0.00004 ( -0.08974 4.00000)
9.26415 5.34865 1.87353 0.00002 -2.64900 0.00014 ( -0.08957 4.00000)
9.26415 5.34865 6.92843 0.00011 -2.64929 -0.00001 ( -0.08957 4.00000)
9.26415 8.91443 4.40750 0.00011 -2.69421 -0.00003 ( -0.08974 4.00000)
9.26415 7.13152 9.46240 -0.00003 -2.69415 0.00004 ( -0.08974 4.00000)
10.80818 8.02298 1.87353 -0.00027 -2.64900 -0.00001 ( -0.08957 4.00000)
10.80818 8.02298 6.92843 0.00003 -2.64921 0.00003 ( -0.08957 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00160 0.14361 0.00442
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 3.2927: real time 3.2952
HAMIL1: cpu time 6.1205: real time 6.1261
LRDIAG: cpu time 2.8869: real time 2.8890
LRDIIS: cpu time 15.2684: real time 15.2865
LRDIAG: cpu time 3.6943: real time 3.6975
--------------------------------------------
LOOP: cpu time 31.2630: real time 31.2944
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 = -23.41722206
---------------------------------------------------
free energy TOTEN = -23.41722206 eV
energy without entropy = -23.41722206
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 3.2439: real time 3.2463
HAMIL1: cpu time 5.8134: real time 5.8190
LRDIAG: cpu time 2.6353: real time 2.6375
LRDIIS: cpu time 12.9378: real time 12.9534
LRDIAG: cpu time 4.1397: real time 4.1430
MIXING: cpu time 0.0503: real time 0.0504
--------------------------------------------
LOOP: cpu time 30.6272: real time 30.6579
Broyden mixing:
rms(total) = 0.70072E+00 rms(broyden)= 0.70032E+00
rms(prec ) = 0.82256E+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 = -24.13103749
---------------------------------------------------
free energy TOTEN = -24.13103749 eV
energy without entropy = -24.13103749
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 3.2091: real time 3.2116
HAMIL1: cpu time 5.8061: real time 5.8115
LRDIAG: cpu time 3.1213: real time 3.1241
LRDIIS: cpu time 13.1252: real time 13.1416
LRDIAG: cpu time 2.6907: real time 2.6929
MIXING: cpu time 0.0514: real time 0.0514
--------------------------------------------
LOOP: cpu time 29.8843: real time 29.9153
Broyden mixing:
rms(total) = 0.41479E+00 rms(broyden)= 0.41477E+00
rms(prec ) = 0.48103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3721
2.3721
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43513856
-V(xc)+E(xc) XCENC = 0.25507438
PAW double counting = 1.95300924 -1.95063372
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.33055615
---------------------------------------------------
free energy TOTEN = -23.50824480 eV
energy without entropy = -23.50824480
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 3.1904: real time 3.1930
HAMIL1: cpu time 6.0630: real time 6.0686
LRDIAG: cpu time 2.7717: real time 2.7742
LRDIIS: cpu time 13.6184: real time 13.6348
LRDIAG: cpu time 2.7772: real time 2.7793
MIXING: cpu time 0.0516: real time 0.0516
--------------------------------------------
LOOP: cpu time 30.1930: real time 30.2238
Broyden mixing:
rms(total) = 0.62752E-01 rms(broyden)= 0.62748E-01
rms(prec ) = 0.71402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1975
1.9980 2.3969
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33610289
-V(xc)+E(xc) XCENC = 1.44136155
PAW double counting = 10.67267357 -10.65803656
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.54649234
---------------------------------------------------
free energy TOTEN = -23.42659667 eV
energy without entropy = -23.42659667
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 3.2087: real time 3.2112
HAMIL1: cpu time 5.8006: real time 5.8059
LRDIAG: cpu time 2.8475: real time 2.8501
LRDIIS: cpu time 13.5956: real time 13.6122
LRDIAG: cpu time 2.7365: real time 2.7386
MIXING: cpu time 0.0523: real time 0.0523
--------------------------------------------
LOOP: cpu time 30.0403: real time 30.0710
Broyden mixing:
rms(total) = 0.91899E-02 rms(broyden)= 0.91878E-02
rms(prec ) = 0.10185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0014
1.4517 2.4394 2.1131
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41180115
-V(xc)+E(xc) XCENC = 1.56733448
PAW double counting = 10.74458873 -10.72782268
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.63165364
---------------------------------------------------
free energy TOTEN = -23.45935426 eV
energy without entropy = -23.45935426
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 3.2119: real time 3.2146
HAMIL1: cpu time 5.9838: real time 5.9892
LRDIAG: cpu time 2.7339: real time 2.7361
LRDIIS: cpu time 13.7301: real time 13.7466
LRDIAG: cpu time 2.8464: real time 2.8485
MIXING: cpu time 0.0527: real time 0.0528
--------------------------------------------
LOOP: cpu time 30.3820: real time 30.4128
Broyden mixing:
rms(total) = 0.37718E-02 rms(broyden)= 0.37710E-02
rms(prec ) = 0.40994E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8901
0.9810 2.4462 2.4462 1.6873
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42177335
-V(xc)+E(xc) XCENC = 1.58119185
PAW double counting = 10.53631462 -10.51956649
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64093360
---------------------------------------------------
free energy TOTEN = -23.46476696 eV
energy without entropy = -23.46476696
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 3.2094: real time 3.2118
HAMIL1: cpu time 5.7560: real time 5.7613
LRDIAG: cpu time 3.1368: real time 3.1394
LRDIIS: cpu time 13.7985: real time 13.8150
LRDIAG: cpu time 2.9404: real time 2.9427
MIXING: cpu time 0.0535: real time 0.0534
--------------------------------------------
LOOP: cpu time 30.6157: real time 30.6462
Broyden mixing:
rms(total) = 0.13369E-02 rms(broyden)= 0.13367E-02
rms(prec ) = 0.15368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8902
2.7838 2.4185 1.9790 0.9680 1.3017
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42486307
-V(xc)+E(xc) XCENC = 1.58580748
PAW double counting = 10.41500447 -10.39831548
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64463988
---------------------------------------------------
free energy TOTEN = -23.46700648 eV
energy without entropy = -23.46700648
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 3.1985: real time 3.2012
HAMIL1: cpu time 6.0287: real time 6.0342
LRDIAG: cpu time 2.9061: real time 2.9088
LRDIIS: cpu time 14.4898: real time 14.5071
LRDIAG: cpu time 2.6173: real time 2.6193
MIXING: cpu time 0.0373: real time 0.0373
--------------------------------------------
LOOP: cpu time 30.9988: real time 31.0305
Broyden mixing:
rms(total) = 0.18908E-03 rms(broyden)= 0.18890E-03
rms(prec ) = 0.21643E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7846
2.8696 2.4543 1.9279 1.3862 1.0350 1.0350
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42929043
-V(xc)+E(xc) XCENC = 1.58922018
PAW double counting = 10.36606802 -10.34940672
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64473931
---------------------------------------------------
free energy TOTEN = -23.46814825 eV
energy without entropy = -23.46814825
----------------------------------------- Iteration 3( 9) ---------------------------------------
POT+DIJ: cpu time 3.2113: real time 3.2138
HAMIL1: cpu time 5.7564: real time 5.7617
LRDIAG: cpu time 2.6477: real time 2.6500
LRDIIS: cpu time 14.6236: real time 14.6411
LRDIAG: cpu time 2.9741: real time 2.9763
MIXING: cpu time 0.0384: real time 0.0384
--------------------------------------------
LOOP: cpu time 30.9715: real time 31.0029
Broyden mixing:
rms(total) = 0.95804E-04 rms(broyden)= 0.95786E-04
rms(prec ) = 0.10390E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8002
2.8518 2.4032 2.2036 1.8448 1.2718 1.0812 0.9447
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42895822
-V(xc)+E(xc) XCENC = 1.58920954
PAW double counting = 10.36215053 -10.34548741
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64514293
---------------------------------------------------
free energy TOTEN = -23.46822849 eV
energy without entropy = -23.46822849
----------------------------------------- Iteration 3( 10) ---------------------------------------
POT+DIJ: cpu time 3.2061: real time 3.2086
HAMIL1: cpu time 6.0294: real time 6.0351
LRDIAG: cpu time 2.9717: real time 2.9742
LRDIIS: cpu time 15.0747: real time 15.0925
LRDIAG: cpu time 2.8517: real time 2.8537
MIXING: cpu time 0.0399: real time 0.0399
--------------------------------------------
LOOP: cpu time 32.0562: real time 32.0884
Broyden mixing:
rms(total) = 0.27482E-04 rms(broyden)= 0.27475E-04
rms(prec ) = 0.32101E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8038
2.9521 2.5492 2.3538 2.0202 1.2869 1.2869 0.9904 0.9904
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42909821
-V(xc)+E(xc) XCENC = 1.58926688
PAW double counting = 10.36509406 -10.34842739
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64507164
---------------------------------------------------
free energy TOTEN = -23.46823631 eV
energy without entropy = -23.46823631
----------------------------------------- Iteration 3( 11) ---------------------------------------
POT+DIJ: cpu time 3.2098: real time 3.2126
HAMIL1: cpu time 5.7739: real time 5.7793
LRDIAG: cpu time 3.0599: real time 3.0624
LRDIIS: cpu time 15.5702: real time 15.5874
LRDIAG: cpu time 2.9423: real time 2.9446
MIXING: cpu time 0.0400: real time 0.0401
--------------------------------------------
LOOP: cpu time 32.3654: real time 32.3973
Broyden mixing:
rms(total) = 0.15252E-04 rms(broyden)= 0.15250E-04
rms(prec ) = 0.18612E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7167
2.9383 2.6546 2.4257 1.9713 1.3888 1.2468 1.0667 0.9763 0.7815
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42902471
-V(xc)+E(xc) XCENC = 1.58925331
PAW double counting = 10.36551569 -10.34884793
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64514072
---------------------------------------------------
free energy TOTEN = -23.46824436 eV
energy without entropy = -23.46824436
----------------------------------------- Iteration 3( 12) ---------------------------------------
POT+DIJ: cpu time 3.1858: real time 3.1887
HAMIL1: cpu time 6.0281: real time 6.0339
LRDIAG: cpu time 2.8567: real time 2.8594
LRDIIS: cpu time 16.8228: real time 16.8431
LRDIAG: cpu time 2.7828: real time 2.7848
MIXING: cpu time 0.0410: real time 0.0411
--------------------------------------------
LOOP: cpu time 33.4406: real time 33.4760
Broyden mixing:
rms(total) = 0.42752E-05 rms(broyden)= 0.42742E-05
rms(prec ) = 0.49289E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7344
2.9764 2.6578 2.4553 2.1183 1.8753 1.3261 0.9766 0.9766 0.9907 0.9907
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42904752
-V(xc)+E(xc) XCENC = 1.58925694
PAW double counting = 10.36574686 -10.34907918
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64512020
---------------------------------------------------
free energy TOTEN = -23.46824310 eV
energy without entropy = -23.46824310
----------------------------------------- Iteration 3( 13) ---------------------------------------
POT+DIJ: cpu time 3.2115: real time 3.2142
HAMIL1: cpu time 5.7096: real time 5.7152
LRDIAG: cpu time 2.7722: real time 2.7745
LRDIIS: cpu time 17.5762: real time 17.5971
LRDIAG: cpu time 2.7577: real time 2.7598
MIXING: cpu time 0.0585: real time 0.0585
--------------------------------------------
LOOP: cpu time 33.8065: real time 33.8414
Broyden mixing:
rms(total) = 0.26117E-05 rms(broyden)= 0.26115E-05
rms(prec ) = 0.32701E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7019
3.0248 2.7547 2.4260 2.2680 1.9349 1.2870 1.2870 1.0159 1.0159 0.9446
0.7625
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42905446
-V(xc)+E(xc) XCENC = 1.58925980
PAW double counting = 10.36588693 -10.34921933
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64511633
---------------------------------------------------
free energy TOTEN = -23.46824339 eV
energy without entropy = -23.46824339
----------------------------------------- Iteration 3( 14) ---------------------------------------
POT+DIJ: cpu time 3.2112: real time 3.2137
HAMIL1: cpu time 6.1723: real time 6.1778
LRDIAG: cpu time 2.6508: real time 2.6531
LRDIIS: cpu time 17.5463: real time 17.5670
LRDIAG: cpu time 3.0941: real time 3.0964
MIXING: cpu time 0.0597: real time 0.0598
--------------------------------------------
LOOP: cpu time 34.4567: real time 34.4916
Broyden mixing:
rms(total) = 0.57148E-06 rms(broyden)= 0.57014E-06
rms(prec ) = 0.65139E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6503
3.0184 2.7756 2.4030 2.3274 1.9540 1.3103 1.3103 1.0665 1.0665 0.9236
0.9126 0.7354
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42905508
-V(xc)+E(xc) XCENC = 1.58925921
PAW double counting = 10.36588679 -10.34921923
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64511502
---------------------------------------------------
free energy TOTEN = -23.46824333 eV
energy without entropy = -23.46824333
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.001 -0.001 46.534
dielectric tensor component 3 : -0.000 -0.000 7.303
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0143: real time 0.0143
FORNL : cpu time 5.8626: real time 5.8657
STRESS: cpu time 13.4420: real time 13.4527
FORCOR: cpu time 0.0358: real time 0.0359
OFIELD: cpu time 0.0060: real time 0.0060
FORLOC: cpu time 0.0138: real time 0.0139
FORNL : cpu time 5.8645: real time 5.8676
STRESS: cpu time 13.4673: real time 13.4779
FORCOR: cpu time 0.0358: real time 0.0359
OFIELD: cpu time 0.0060: real time 0.0060
FORNLD: cpu time 1120.5611: real time 1121.3706
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
43.46209 0.00057 -0.00137 ( 1.94659 0.00001 -0.00001)
0.00056 43.46188 -0.00327 ( 0.00001 1.94660 -0.00001)
-0.00137 -0.00323-81.60708 ( -0.00001 -0.00001 -3.82879)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.52127 0.00001 -0.00002
0.00001 0.52126 -0.00004
-0.00002 -0.00004 -0.97876
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.89144 2.50649 -0.00003 0.00003 2.62974 ( 0.21283 4.00000)
1.54402 4.45720 7.56139 0.00002 0.00000 2.62965 ( 0.21283 4.00000)
12.35220 10.69729 10.08826 0.00002 0.00003 2.90861 ( 0.21277 4.00000)
12.35220 0.00001 5.03337 0.00003 0.00001 2.90854 ( 0.21277 4.00000)
12.35220 3.56577 2.50649 0.00003 -0.00007 2.62965 ( 0.21283 4.00000)
12.35220 1.78288 7.56139 -0.00005 0.00004 2.62968 ( 0.21283 4.00000)
1.54402 2.67431 10.08826 -0.00002 0.00003 2.90862 ( 0.21277 4.00000)
1.54402 2.67434 5.03337 0.00001 -0.00007 2.90862 ( 0.21277 4.00000)
1.54402 6.24010 2.50649 0.00008 -0.00002 2.62965 ( 0.21283 4.00000)
1.54402 9.80585 7.56139 -0.00005 -0.00000 2.62968 ( 0.21283 4.00000)
12.35220 5.34864 10.08826 0.00002 -0.00002 2.90860 ( 0.21277 4.00000)
12.35220 5.34866 5.03337 0.00006 0.00001 2.90859 ( 0.21277 4.00000)
12.35220 8.91442 2.50649 -0.00001 0.00000 2.62962 ( 0.21283 4.00000)
12.35220 7.13153 7.56139 -0.00002 0.00000 2.62964 ( 0.21283 4.00000)
1.54402 8.02296 10.08826 0.00009 0.00008 2.90859 ( 0.21277 4.00000)
1.54402 8.02299 5.03337 0.00007 0.00006 2.90860 ( 0.21277 4.00000)
4.63208 0.89144 2.50649 0.00001 -0.00000 2.62975 ( 0.21283 4.00000)
4.63208 4.45720 7.56139 0.00002 -0.00001 2.62974 ( 0.21283 4.00000)
3.08805 10.69729 10.08826 0.00000 0.00001 2.90871 ( 0.21277 4.00000)
3.08805 0.00001 5.03337 -0.00001 0.00002 2.90860 ( 0.21277 4.00000)
3.08805 3.56577 2.50649 0.00002 -0.00000 2.62977 ( 0.21283 4.00000)
3.08805 1.78288 7.56139 -0.00004 -0.00004 2.62968 ( 0.21283 4.00000)
4.63208 2.67431 10.08826 -0.00001 0.00007 2.90854 ( 0.21277 4.00000)
4.63208 2.67434 5.03337 -0.00001 0.00006 2.90859 ( 0.21277 4.00000)
4.63208 6.24010 2.50649 0.00001 0.00004 2.62970 ( 0.21283 4.00000)
4.63208 9.80585 7.56139 -0.00005 0.00003 2.62967 ( 0.21283 4.00000)
3.08805 5.34864 10.08826 0.00003 0.00004 2.90852 ( 0.21277 4.00000)
3.08805 5.34866 5.03337 0.00001 -0.00002 2.90863 ( 0.21277 4.00000)
3.08805 8.91442 2.50649 -0.00002 0.00003 2.62968 ( 0.21283 4.00000)
3.08805 7.13153 7.56139 -0.00000 -0.00001 2.62967 ( 0.21283 4.00000)
4.63208 8.02296 10.08826 -0.00005 0.00001 2.90865 ( 0.21277 4.00000)
4.63208 8.02299 5.03337 0.00002 0.00001 2.90858 ( 0.21277 4.00000)
7.72012 0.89144 2.50649 0.00001 -0.00002 2.62976 ( 0.21283 4.00000)
7.72012 4.45720 7.56139 -0.00005 -0.00003 2.62968 ( 0.21283 4.00000)
6.17610 10.69729 10.08826 0.00009 -0.00001 2.90861 ( 0.21277 4.00000)
6.17610 0.00001 5.03337 0.00005 0.00010 2.90858 ( 0.21277 4.00000)
6.17610 3.56577 2.50649 0.00002 0.00000 2.62970 ( 0.21283 4.00000)
6.17610 1.78288 7.56139 -0.00001 0.00000 2.62961 ( 0.21283 4.00000)
7.72012 2.67431 10.08826 0.00004 0.00009 2.90862 ( 0.21277 4.00000)
7.72012 2.67434 5.03337 0.00005 -0.00005 2.90858 ( 0.21277 4.00000)
7.72012 6.24010 2.50649 0.00006 0.00006 2.62963 ( 0.21283 4.00000)
7.72012 9.80585 7.56139 0.00000 0.00004 2.62974 ( 0.21283 4.00000)
6.17610 5.34864 10.08826 -0.00001 0.00001 2.90859 ( 0.21277 4.00000)
6.17610 5.34866 5.03337 -0.00002 0.00001 2.90863 ( 0.21277 4.00000)
6.17610 8.91442 2.50649 0.00003 -0.00005 2.62962 ( 0.21283 4.00000)
6.17610 7.13153 7.56139 -0.00005 -0.00000 2.62973 ( 0.21283 4.00000)
7.72012 8.02296 10.08826 0.00003 0.00005 2.90861 ( 0.21277 4.00000)
7.72012 8.02299 5.03337 0.00005 -0.00000 2.90863 ( 0.21277 4.00000)
10.80818 0.89144 2.50649 0.00005 0.00001 2.62975 ( 0.21283 4.00000)
10.80818 4.45720 7.56139 -0.00001 -0.00002 2.62969 ( 0.21283 4.00000)
9.26415 10.69729 10.08826 -0.00000 -0.00004 2.90862 ( 0.21277 4.00000)
9.26415 0.00001 5.03337 -0.00002 -0.00000 2.90860 ( 0.21277 4.00000)
9.26415 3.56577 2.50649 0.00001 -0.00001 2.62971 ( 0.21283 4.00000)
9.26415 1.78288 7.56139 -0.00001 -0.00001 2.62960 ( 0.21283 4.00000)
10.80818 2.67431 10.08826 -0.00001 -0.00000 2.90858 ( 0.21277 4.00000)
10.80818 2.67434 5.03337 0.00002 -0.00002 2.90859 ( 0.21277 4.00000)
10.80818 6.24010 2.50649 -0.00003 0.00006 2.62968 ( 0.21283 4.00000)
10.80818 9.80585 7.56139 -0.00003 -0.00001 2.62975 ( 0.21283 4.00000)
9.26415 5.34864 10.08826 -0.00003 0.00006 2.90853 ( 0.21277 4.00000)
9.26415 5.34866 5.03337 -0.00004 0.00004 2.90857 ( 0.21277 4.00000)
9.26415 8.91442 2.50649 -0.00001 0.00007 2.62970 ( 0.21283 4.00000)
9.26415 7.13153 7.56139 -0.00004 -0.00005 2.62973 ( 0.21283 4.00000)
10.80818 8.02296 10.08826 -0.00009 0.00012 2.90865 ( 0.21277 4.00000)
10.80818 8.02299 5.03337 0.00001 0.00007 2.90861 ( 0.21277 4.00000)
1.54402 0.89146 4.40750 -0.00003 0.00012 -2.73169 ( -0.08974 4.00000)
1.54402 4.45719 9.46240 0.00003 0.00005 -2.73174 ( -0.08974 4.00000)
12.35220 10.69730 1.87353 0.00004 0.00004 -2.80278 ( -0.08957 4.00000)
12.35220 0.00000 6.92843 0.00009 0.00003 -2.80269 ( -0.08957 4.00000)
12.35220 3.56578 4.40750 -0.00006 -0.00008 -2.73190 ( -0.08974 4.00000)
12.35220 1.78287 9.46240 -0.00003 0.00000 -2.73173 ( -0.08974 4.00000)
1.54402 2.67433 1.87353 0.00008 -0.00005 -2.80285 ( -0.08957 4.00000)
1.54402 2.67433 6.92843 0.00013 0.00011 -2.80294 ( -0.08957 4.00000)
1.54402 6.24011 4.40750 0.00009 -0.00013 -2.73173 ( -0.08974 4.00000)
1.54402 9.80584 9.46240 -0.00003 0.00003 -2.73171 ( -0.08974 4.00000)
12.35220 5.34865 1.87353 0.00013 0.00018 -2.80289 ( -0.08957 4.00000)
12.35220 5.34865 6.92843 0.00017 0.00009 -2.80293 ( -0.08957 4.00000)
12.35220 8.91443 4.40750 0.00011 -0.00003 -2.73183 ( -0.08974 4.00000)
12.35220 7.13152 9.46240 -0.00003 0.00001 -2.73174 ( -0.08974 4.00000)
1.54402 8.02298 1.87353 0.00022 0.00004 -2.80293 ( -0.08957 4.00000)
1.54402 8.02298 6.92843 0.00005 0.00016 -2.80295 ( -0.08957 4.00000)
4.63208 0.89146 4.40750 0.00018 -0.00004 -2.73170 ( -0.08974 4.00000)
4.63208 4.45719 9.46240 -0.00002 0.00010 -2.73149 ( -0.08974 4.00000)
3.08805 10.69730 1.87353 0.00002 0.00007 -2.80278 ( -0.08957 4.00000)
3.08805 0.00000 6.92843 0.00015 0.00013 -2.80297 ( -0.08957 4.00000)
3.08805 3.56578 4.40750 0.00009 0.00015 -2.73181 ( -0.08974 4.00000)
3.08805 1.78287 9.46240 -0.00001 -0.00005 -2.73191 ( -0.08974 4.00000)
4.63208 2.67433 1.87353 0.00000 0.00002 -2.80291 ( -0.08957 4.00000)
4.63208 2.67433 6.92843 0.00011 0.00029 -2.80290 ( -0.08957 4.00000)
4.63208 6.24011 4.40750 0.00002 -0.00000 -2.73167 ( -0.08974 4.00000)
4.63208 9.80584 9.46240 0.00003 0.00002 -2.73167 ( -0.08974 4.00000)
3.08805 5.34865 1.87353 0.00001 0.00010 -2.80286 ( -0.08957 4.00000)
3.08805 5.34865 6.92843 0.00014 0.00014 -2.80282 ( -0.08957 4.00000)
3.08805 8.91443 4.40750 -0.00003 -0.00001 -2.73184 ( -0.08974 4.00000)
3.08805 7.13152 9.46240 -0.00007 0.00012 -2.73173 ( -0.08974 4.00000)
4.63208 8.02298 1.87353 -0.00004 0.00012 -2.80292 ( -0.08957 4.00000)
4.63208 8.02298 6.92843 0.00015 0.00019 -2.80293 ( -0.08957 4.00000)
7.72012 0.89146 4.40750 -0.00003 -0.00003 -2.73174 ( -0.08974 4.00000)
7.72012 4.45719 9.46240 0.00015 -0.00000 -2.73171 ( -0.08974 4.00000)
6.17610 10.69730 1.87353 0.00013 0.00013 -2.80283 ( -0.08957 4.00000)
6.17610 0.00000 6.92843 0.00016 0.00014 -2.80281 ( -0.08957 4.00000)
6.17610 3.56578 4.40750 0.00004 0.00003 -2.73180 ( -0.08974 4.00000)
6.17610 1.78287 9.46240 -0.00005 0.00006 -2.73181 ( -0.08974 4.00000)
7.72012 2.67433 1.87353 0.00015 0.00011 -2.80277 ( -0.08957 4.00000)
7.72012 2.67433 6.92843 0.00013 0.00006 -2.80291 ( -0.08957 4.00000)
7.72012 6.24011 4.40750 0.00014 -0.00000 -2.73158 ( -0.08974 4.00000)
7.72012 9.80584 9.46240 0.00000 0.00006 -2.73161 ( -0.08974 4.00000)
6.17610 5.34865 1.87353 0.00003 0.00017 -2.80287 ( -0.08957 4.00000)
6.17610 5.34865 6.92843 0.00009 0.00007 -2.80279 ( -0.08957 4.00000)
6.17610 8.91443 4.40750 0.00004 -0.00008 -2.73188 ( -0.08974 4.00000)
6.17610 7.13152 9.46240 -0.00012 0.00011 -2.73171 ( -0.08974 4.00000)
7.72012 8.02298 1.87353 0.00014 -0.00009 -2.80293 ( -0.08957 4.00000)
7.72012 8.02298 6.92843 0.00011 0.00025 -2.80280 ( -0.08957 4.00000)
10.80818 0.89146 4.40750 0.00015 -0.00001 -2.73167 ( -0.08974 4.00000)
10.80818 4.45719 9.46240 0.00007 0.00004 -2.73166 ( -0.08974 4.00000)
9.26415 10.69730 1.87353 0.00005 0.00013 -2.80281 ( -0.08957 4.00000)
9.26415 0.00000 6.92843 0.00003 0.00011 -2.80286 ( -0.08957 4.00000)
9.26415 3.56578 4.40750 0.00012 -0.00010 -2.73179 ( -0.08974 4.00000)
9.26415 1.78287 9.46240 0.00004 0.00010 -2.73176 ( -0.08974 4.00000)
10.80818 2.67433 1.87353 -0.00000 -0.00005 -2.80307 ( -0.08957 4.00000)
10.80818 2.67433 6.92843 0.00019 0.00018 -2.80282 ( -0.08957 4.00000)
10.80818 6.24011 4.40750 -0.00002 0.00010 -2.73186 ( -0.08974 4.00000)
10.80818 9.80584 9.46240 0.00000 -0.00006 -2.73164 ( -0.08974 4.00000)
9.26415 5.34865 1.87353 -0.00002 0.00001 -2.80292 ( -0.08957 4.00000)
9.26415 5.34865 6.92843 0.00014 0.00022 -2.80290 ( -0.08957 4.00000)
9.26415 8.91443 4.40750 0.00002 0.00014 -2.73176 ( -0.08974 4.00000)
9.26415 7.13152 9.46240 -0.00004 -0.00006 -2.73182 ( -0.08974 4.00000)
10.80818 8.02298 1.87353 -0.00009 0.00021 -2.80293 ( -0.08957 4.00000)
10.80818 8.02298 6.92843 0.00013 0.00019 -2.80290 ( -0.08957 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00386 0.00487 0.11758
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.006330 0.000024 -0.000074
0.000022 7.002530 -0.000091
-0.000077 -0.000072 7.303417
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.006330 0.000024 -0.000074
0.000022 7.002530 -0.000091
-0.000077 -0.000072 7.303417
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00097 -0.00058 0.00149 0.00187 -0.00051 48.56046
y -0.00143 -0.00028 0.00128 0.00131 48.55678 0.00016
z 43.46209 43.46188 -81.60708 0.00056 -0.00323 -0.00137
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 0.00002 0.00002 -0.00001 0.58241
y -0.00002 -0.00000 0.00002 0.00002 0.58237 0.00000
z 0.52127 0.52126 -0.97876 0.00001 -0.00004 -0.00002
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 2.66910 -0.00007 0.00002
2 0.00001 2.66894 0.00008
3 -0.00006 -0.00001 2.62883
ion 2
1 2.66910 -0.00001 -0.00002
2 0.00003 2.66891 -0.00007
3 -0.00001 -0.00004 2.62873
ion 3
1 2.67688 0.00005 -0.00007
2 0.00005 2.67661 0.00001
3 -0.00001 -0.00001 2.90770
ion 4
1 2.67681 0.00010 -0.00001
2 0.00006 2.67660 -0.00009
3 0.00000 -0.00003 2.90762
ion 5
1 2.66917 -0.00004 -0.00000
2 -0.00005 2.66891 0.00003
3 0.00000 -0.00011 2.62874
ion 6
1 2.66919 -0.00002 -0.00003
2 0.00003 2.66897 -0.00006
3 -0.00008 0.00001 2.62876
ion 7
1 2.67681 0.00009 -0.00002
2 0.00004 2.67660 -0.00002
3 -0.00005 -0.00001 2.90770
ion 8
1 2.67690 -0.00001 0.00006
2 -0.00006 2.67663 -0.00006
3 -0.00002 -0.00011 2.90770
ion 9
1 2.66912 0.00003 0.00005
2 -0.00001 2.66896 -0.00008
3 0.00005 -0.00006 2.62873
ion 10
1 2.66914 -0.00002 0.00002
2 0.00002 2.66899 -0.00001
3 -0.00008 -0.00004 2.62877
ion 11
1 2.67680 0.00005 -0.00003
2 -0.00003 2.67664 -0.00003
3 -0.00001 -0.00006 2.90768
ion 12
1 2.67688 -0.00003 -0.00000
2 0.00002 2.67658 -0.00005
3 0.00003 -0.00002 2.90767
ion 13
1 2.66906 0.00001 -0.00002
2 0.00003 2.66896 0.00001
3 -0.00004 -0.00003 2.62870
ion 14
1 2.66912 0.00003 -0.00010
2 -0.00000 2.66899 -0.00002
3 -0.00005 -0.00004 2.62872
ion 15
1 2.67682 0.00001 -0.00007
2 0.00007 2.67665 -0.00006
3 0.00006 0.00004 2.90767
ion 16
1 2.67675 -0.00005 -0.00003
2 -0.00001 2.67671 -0.00006
3 0.00004 0.00003 2.90768
ion 17
1 2.66914 0.00002 0.00003
2 -0.00009 2.66900 0.00002
3 -0.00002 -0.00004 2.62883
ion 18
1 2.66916 -0.00006 -0.00002
2 0.00001 2.66894 -0.00004
3 -0.00001 -0.00005 2.62882
ion 19
1 2.67677 0.00002 -0.00001
2 0.00002 2.67661 -0.00001
3 -0.00003 -0.00003 2.90779
ion 20
1 2.67687 0.00000 0.00009
2 0.00002 2.67664 -0.00002
3 -0.00004 -0.00001 2.90768
ion 21
1 2.66904 -0.00001 0.00002
2 0.00003 2.66895 0.00001
3 -0.00001 -0.00004 2.62885
ion 22
1 2.66905 0.00006 -0.00008
2 0.00005 2.66892 -0.00003
3 -0.00007 -0.00008 2.62876
ion 23
1 2.67686 0.00002 -0.00006
2 0.00005 2.67660 -0.00000
3 -0.00004 0.00003 2.90762
ion 24
1 2.67676 0.00008 -0.00001
2 -0.00000 2.67658 -0.00007
3 -0.00004 0.00002 2.90767
ion 25
1 2.66911 0.00002 -0.00001
2 -0.00002 2.66905 -0.00001
3 -0.00002 0.00000 2.62878
ion 26
1 2.66908 0.00005 -0.00010
2 -0.00000 2.66898 -0.00002
3 -0.00008 -0.00001 2.62876
ion 27
1 2.67683 -0.00003 -0.00006
2 0.00004 2.67662 -0.00005
3 -0.00000 -0.00000 2.90760
ion 28
1 2.67675 -0.00001 -0.00006
2 -0.00000 2.67659 -0.00008
3 -0.00002 -0.00005 2.90771
ion 29
1 2.66915 -0.00002 -0.00001
2 -0.00002 2.66896 -0.00003
3 -0.00005 -0.00001 2.62876
ion 30
1 2.66914 -0.00002 -0.00003
2 0.00003 2.66894 -0.00002
3 -0.00003 -0.00005 2.62875
ion 31
1 2.67682 0.00005 -0.00006
2 -0.00004 2.67659 -0.00001
3 -0.00008 -0.00002 2.90773
ion 32
1 2.67688 0.00001 -0.00003
2 0.00005 2.67670 -0.00003
3 -0.00001 -0.00003 2.90766
ion 33
1 2.66915 0.00004 0.00005
2 0.00002 2.66888 -0.00001
3 -0.00002 -0.00005 2.62885
ion 34
1 2.66909 0.00008 -0.00005
2 -0.00004 2.66895 -0.00005
3 -0.00008 -0.00007 2.62876
ion 35
1 2.67682 -0.00001 -0.00004
2 0.00004 2.67664 0.00001
3 0.00006 -0.00005 2.90769
ion 36
1 2.67673 -0.00004 -0.00002
2 0.00000 2.67662 -0.00007
3 0.00002 0.00006 2.90766
ion 37
1 2.66914 -0.00007 0.00003
2 -0.00002 2.66894 0.00004
3 -0.00001 -0.00004 2.62878
ion 38
1 2.66917 0.00001 -0.00008
2 0.00009 2.66899 -0.00005
3 -0.00004 -0.00003 2.62870
ion 39
1 2.67678 0.00000 -0.00004
2 0.00008 2.67658 -0.00004
3 0.00000 0.00005 2.90770
ion 40
1 2.67688 0.00002 -0.00002
2 -0.00004 2.67664 -0.00008
3 0.00002 -0.00008 2.90766
ion 41
1 2.66912 -0.00003 0.00004
2 -0.00002 2.66901 -0.00006
3 0.00003 0.00002 2.62871
ion 42
1 2.66916 -0.00005 -0.00000
2 0.00001 2.66891 -0.00000
3 -0.00003 -0.00000 2.62882
ion 43
1 2.67683 0.00005 -0.00013
2 -0.00003 2.67654 -0.00006
3 -0.00004 -0.00002 2.90767
ion 44
1 2.67693 -0.00001 -0.00001
2 0.00000 2.67657 -0.00001
3 -0.00005 -0.00003 2.90771
ion 45
1 2.66911 0.00006 0.00003
2 -0.00002 2.66898 0.00003
3 -0.00000 -0.00008 2.62870
ion 46
1 2.66910 0.00003 -0.00010
2 -0.00000 2.66894 -0.00003
3 -0.00008 -0.00004 2.62881
ion 47
1 2.67689 -0.00003 -0.00006
2 0.00005 2.67664 -0.00001
3 -0.00000 0.00001 2.90769
ion 48
1 2.67676 0.00006 -0.00001
2 -0.00005 2.67670 -0.00001
3 0.00002 -0.00004 2.90771
ion 49
1 2.66911 0.00005 0.00005
2 -0.00002 2.66900 0.00001
3 0.00002 -0.00003 2.62883
ion 50
1 2.66912 0.00004 -0.00001
2 -0.00004 2.66893 -0.00004
3 -0.00004 -0.00006 2.62877
ion 51
1 2.67678 0.00006 0.00001
2 -0.00003 2.67660 0.00003
3 -0.00003 -0.00007 2.90770
ion 52
1 2.67691 -0.00001 -0.00003
2 0.00001 2.67662 -0.00006
3 -0.00005 -0.00004 2.90768
ion 53
1 2.66916 0.00004 -0.00002
2 -0.00001 2.66893 0.00000
3 -0.00002 -0.00005 2.62879
ion 54
1 2.66912 0.00001 -0.00006
2 0.00001 2.66896 -0.00005
3 -0.00004 -0.00005 2.62869
ion 55
1 2.67683 0.00004 -0.00008
2 0.00002 2.67658 0.00003
3 -0.00004 -0.00004 2.90766
ion 56
1 2.67673 -0.00004 -0.00008
2 0.00004 2.67669 -0.00004
3 -0.00001 -0.00006 2.90768
ion 57
1 2.66912 -0.00004 0.00003
2 -0.00006 2.66903 0.00002
3 -0.00006 0.00003 2.62876
ion 58
1 2.66906 0.00004 -0.00012
2 0.00002 2.66890 -0.00003
3 -0.00006 -0.00005 2.62883
ion 59
1 2.67686 0.00001 -0.00007
2 -0.00000 2.67662 -0.00008
3 -0.00006 0.00003 2.90762
ion 60
1 2.67674 0.00003 0.00002
2 0.00002 2.67662 0.00001
3 -0.00007 0.00001 2.90765
ion 61
1 2.66912 -0.00005 -0.00001
2 -0.00001 2.66895 -0.00003
3 -0.00004 0.00003 2.62878
ion 62
1 2.66915 -0.00004 0.00002
2 0.00006 2.66897 -0.00003
3 -0.00007 -0.00009 2.62881
ion 63
1 2.67682 -0.00002 -0.00007
2 0.00003 2.67661 -0.00006
3 -0.00012 0.00008 2.90774
ion 64
1 2.67687 -0.00003 0.00003
2 -0.00006 2.67663 -0.00005
3 -0.00002 0.00003 2.90769
ion 65
1 -2.69548 0.00012 -0.00001
2 -0.00009 -2.69529 0.00004
3 -0.00006 0.00008 -2.73261
ion 66
1 -2.69551 -0.00008 -0.00005
2 0.00009 -2.69527 0.00004
3 0.00000 0.00002 -2.73266
ion 67
1 -2.65050 -0.00007 0.00017
2 -0.00010 -2.65013 0.00010
3 0.00001 0.00000 -2.80370
ion 68
1 -2.65035 0.00017 0.00009
2 0.00010 -2.65042 -0.00007
3 0.00006 -0.00001 -2.80361
ion 69
1 -2.69550 0.00012 -0.00010
2 -0.00007 -2.69532 -0.00000
3 -0.00009 -0.00012 -2.73282
ion 70
1 -2.69568 0.00014 0.00006
2 -0.00003 -2.69536 0.00003
3 -0.00006 -0.00004 -2.73265
ion 71
1 -2.65059 0.00005 -0.00002
2 -0.00017 -2.65009 0.00002
3 0.00005 -0.00009 -2.80377
ion 72
1 -2.65041 -0.00003 0.00009
2 0.00004 -2.65038 0.00002
3 0.00010 0.00007 -2.80386
ion 73
1 -2.69527 -0.00009 0.00012
2 0.00008 -2.69543 0.00004
3 0.00006 -0.00017 -2.73265
ion 74
1 -2.69557 0.00005 0.00009
2 0.00013 -2.69537 0.00002
3 -0.00006 -0.00001 -2.73263
ion 75
1 -2.65052 -0.00020 0.00007
2 -0.00004 -2.65002 -0.00006
3 0.00010 0.00014 -2.80381
ion 76
1 -2.65045 0.00002 -0.00012
2 0.00000 -2.65038 -0.00005
3 0.00014 0.00006 -2.80385
ion 77
1 -2.69525 -0.00016 0.00012
2 0.00008 -2.69535 0.00006
3 0.00008 -0.00006 -2.73275
ion 78
1 -2.69554 -0.00005 -0.00000
2 -0.00006 -2.69533 0.00001
3 -0.00006 -0.00003 -2.73266
ion 79
1 -2.65060 -0.00022 -0.00007
2 0.00003 -2.65015 -0.00001
3 0.00019 -0.00000 -2.80385
ion 80
1 -2.65039 0.00007 0.00005
2 0.00010 -2.65036 0.00016
3 0.00002 0.00012 -2.80387
ion 81
1 -2.69527 -0.00012 0.00014
2 -0.00007 -2.69523 0.00001
3 0.00015 -0.00008 -2.73261
ion 82
1 -2.69564 0.00015 0.00012
2 0.00010 -2.69536 0.00001
3 -0.00005 0.00006 -2.73241
ion 83
1 -2.65058 -0.00018 -0.00000
2 0.00002 -2.65013 0.00021
3 -0.00001 0.00003 -2.80370
ion 84
1 -2.65039 0.00003 -0.00006
2 0.00012 -2.65041 -0.00002
3 0.00012 0.00009 -2.80389
ion 85
1 -2.69546 -0.00005 0.00007
2 0.00002 -2.69521 0.00000
3 0.00006 0.00011 -2.73273
ion 86
1 -2.69554 -0.00005 -0.00001
2 -0.00006 -2.69537 -0.00001
3 -0.00004 -0.00009 -2.73283
ion 87
1 -2.65047 -0.00013 0.00010
2 -0.00023 -2.65007 -0.00006
3 -0.00003 -0.00002 -2.80382
ion 88
1 -2.65041 0.00021 -0.00002
2 0.00002 -2.65029 0.00006
3 0.00008 0.00025 -2.80381
ion 89
1 -2.69541 0.00014 0.00000
2 -0.00002 -2.69540 0.00007
3 -0.00001 -0.00004 -2.73259
ion 90
1 -2.69543 -0.00006 -0.00006
2 -0.00002 -2.69526 0.00010
3 -0.00000 -0.00002 -2.73259
ion 91
1 -2.65054 -0.00009 -0.00002
2 -0.00019 -2.65014 -0.00000
3 -0.00002 0.00006 -2.80378
ion 92
1 -2.65035 0.00015 0.00006
2 0.00007 -2.65037 -0.00003
3 0.00011 0.00010 -2.80374
ion 93
1 -2.69539 -0.00001 -0.00012
2 0.00002 -2.69528 0.00012
3 -0.00006 -0.00005 -2.73276
ion 94
1 -2.69561 0.00018 0.00003
2 0.00006 -2.69532 0.00003
3 -0.00010 0.00008 -2.73265
ion 95
1 -2.65051 -0.00013 -0.00006
2 -0.00016 -2.65012 -0.00004
3 -0.00007 0.00008 -2.80384
ion 96
1 -2.65038 0.00003 -0.00005
2 0.00012 -2.65038 0.00011
3 0.00012 0.00016 -2.80385
ion 97
1 -2.69540 0.00000 -0.00011
2 -0.00003 -2.69538 0.00006
3 -0.00006 -0.00007 -2.73266
ion 98
1 -2.69558 0.00003 -0.00000
2 0.00017 -2.69538 0.00001
3 0.00012 -0.00004 -2.73263
ion 99
1 -2.65061 -0.00026 0.00005
2 -0.00002 -2.65002 -0.00003
3 0.00010 0.00009 -2.80375
ion 100
1 -2.65038 0.00011 -0.00004
2 0.00002 -2.65042 -0.00008
3 0.00013 0.00010 -2.80373
ion 101
1 -2.69544 0.00003 0.00004
2 0.00015 -2.69542 0.00009
3 0.00001 -0.00001 -2.73272
ion 102
1 -2.69565 0.00006 0.00002
2 -0.00001 -2.69535 0.00007
3 -0.00008 0.00002 -2.73272
ion 103
1 -2.65065 -0.00020 -0.00010
2 0.00005 -2.65012 -0.00001
3 0.00012 0.00007 -2.80369
ion 104
1 -2.65050 -0.00004 0.00015
2 0.00001 -2.65042 0.00006
3 0.00010 0.00002 -2.80383
ion 105
1 -2.69537 -0.00019 0.00026
2 -0.00018 -2.69532 0.00011
3 0.00011 -0.00004 -2.73250
ion 106
1 -2.69550 0.00009 0.00007
2 0.00004 -2.69522 -0.00006
3 -0.00003 0.00003 -2.73252
ion 107
1 -2.65045 0.00002 0.00026
2 -0.00015 -2.65011 0.00003
3 -0.00000 0.00014 -2.80379
ion 108
1 -2.65037 -0.00002 0.00006
2 -0.00002 -2.65039 0.00007
3 0.00006 0.00003 -2.80371
ion 109
1 -2.69538 -0.00007 0.00008
2 -0.00011 -2.69540 -0.00001
3 0.00000 -0.00012 -2.73280
ion 110
1 -2.69555 -0.00002 -0.00008
2 -0.00004 -2.69538 0.00007
3 -0.00015 0.00007 -2.73262
ion 111
1 -2.65052 -0.00007 0.00005
2 -0.00006 -2.65010 0.00001
3 0.00011 -0.00013 -2.80385
ion 112
1 -2.65036 0.00014 -0.00000
2 0.00014 -2.65038 -0.00000
3 0.00008 0.00021 -2.80371
ion 113
1 -2.69532 -0.00010 0.00011
2 -0.00001 -2.69536 0.00007
3 0.00012 -0.00005 -2.73258
ion 114
1 -2.69560 0.00003 0.00001
2 0.00015 -2.69535 0.00003
3 0.00004 0.00000 -2.73258
ion 115
1 -2.65056 0.00002 0.00001
2 -0.00023 -2.65016 0.00005
3 0.00002 0.00009 -2.80373
ion 116
1 -2.65036 -0.00004 -0.00003
2 0.00007 -2.65036 0.00007
3 -0.00000 0.00007 -2.80378
ion 117
1 -2.69545 -0.00017 0.00011
2 -0.00003 -2.69533 0.00010
3 0.00009 -0.00014 -2.73271
ion 118
1 -2.69549 0.00004 -0.00003
2 -0.00008 -2.69532 0.00004
3 0.00001 0.00006 -2.73268
ion 119
1 -2.65058 -0.00010 0.00006
2 -0.00015 -2.65015 -0.00007
3 -0.00004 -0.00009 -2.80399
ion 120
1 -2.65043 0.00013 -0.00005
2 0.00004 -2.65037 0.00007
3 0.00016 0.00014 -2.80374
ion 121
1 -2.69538 0.00010 -0.00012
2 -0.00005 -2.69527 0.00001
3 -0.00005 0.00006 -2.73278
ion 122
1 -2.69550 -0.00003 -0.00003
2 0.00002 -2.69544 0.00000
3 -0.00003 -0.00009 -2.73256
ion 123
1 -2.65053 -0.00024 0.00005
2 0.00003 -2.65012 0.00010
3 -0.00005 -0.00002 -2.80384
ion 124
1 -2.65037 0.00019 0.00003
2 0.00012 -2.65041 -0.00004
3 0.00011 0.00018 -2.80382
ion 125
1 -2.69550 0.00013 -0.00009
2 0.00012 -2.69533 -0.00007
3 -0.00001 0.00010 -2.73268
ion 126
1 -2.69559 0.00002 0.00003
2 -0.00001 -2.69527 0.00000
3 -0.00007 -0.00010 -2.73274
ion 127
1 -2.65049 -0.00007 0.00001
2 -0.00026 -2.65012 -0.00004
3 -0.00012 0.00017 -2.80385
ion 128
1 -2.65034 0.00010 0.00007
2 0.00004 -2.65033 -0.00000
3 0.00010 0.00015 -2.80382
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 12357.1856: real time 12367.3014
4ORBIT: cpu time 0.0000: real time 0.0000
total amount of memory used by VASP MPI-rank0 2261005. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 93308. kBytes
fftplans : 113644. kBytes
grid : 202836. kBytes
one-center: 393. kBytes
wavefun : 1820824. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 12376.311
User time (sec): 12185.390
System time (sec): 190.921
Elapsed time (sec): 12386.346
Maximum memory used (kb): 11827864.
Average memory used (kb): N/A
Minor page faults: 148726161
Major page faults: 0
Voluntary context switches: 229470
Reference in New Issue View Git Blame Copy Permalink