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ufo/test/raman-extract/0/327/-/OUTCAR
chn d4578c7991 fix
2024-12-24 17:47:02 +08:00

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vasp.6.4.0 14Feb23 (build May 21 2023 20:53:40) complex
executed on LinuxIFC date 2024.12.04 18:21:02
running 28 mpi-ranks, on 1 nodes
distrk: each k-point on 28 cores, 1 groups
distr: one band on NCORE= 1 cores, 28 groups
--------------------------------------------------------------------------------------------------------
INCAR:
LWAVE = F
LCHARG = F
LELF = F
LEPSILON = T
LCALCEPS = F
PREC = Accurate
EDIFF = 1E-9
ISIF = 3
IBRION = -1
ISMEAR = 0
VOSKOWN = 1
ISYM = 0
LREAL = F
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
VRHFIN =Si: s2p2
LEXCH = PE
EATOM = 103.0669 eV, 7.5752 Ry
TITEL = PAW_PBE Si 05Jan2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 28.085; ZVAL = 4.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A)
ENMAX = 245.345; ENMIN = 184.009 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 322.069
DEXC = 0.000
RMAX = 1.950 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.993 radius for radial grids
RDEPT = 1.837 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -1785.8828 2.0000
2 0 0.50 -139.4969 2.0000
2 1 1.50 -95.5546 6.0000
3 0 0.50 -10.8127 2.0000
3 1 0.50 -4.0811 2.0000
3 2 1.50 -4.0817 0.0000
Description
l E TYP RCUT TYP RCUT
0 -10.8127223 23 1.900
0 -7.6451159 23 1.900
1 -4.0811372 23 1.900
1 2.4879257 23 1.900
2 -4.0817478 7 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
VRHFIN =C: s2p2
LEXCH = PE
EATOM = 147.1560 eV, 10.8157 Ry
TITEL = PAW_PBE C 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 12.011; ZVAL = 4.000 mass and valenz
RCORE = 1.500 outmost cutoff radius
RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 644.873
DEXC = 0.000
RMAX = 1.529 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.501 radius for radial grids
RDEPT = 1.300 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -273.3789 2.0000
2 0 0.50 -13.7508 2.0000
2 1 0.50 -5.2854 2.0000
3 2 1.50 -5.4423 0.0000
Description
l E TYP RCUT TYP RCUT
0 -13.7508458 23 1.200
0 -8.2022199 23 1.200
1 -5.2854383 23 1.500
1 34.0145650 23 1.500
2 -5.4423304 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: some random comment to make VASP happy
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.083 0.250- 71 1.90 67 1.90 83 1.90 65 1.92 13 3.09 29 3.09 21 3.09 5 3.09
17 3.09 49 3.09 8 3.09 20 3.09 4 3.09 7 3.09 3 3.09 19 3.09
2 0.125 0.417 0.750- 72 1.90 76 1.90 92 1.90 66 1.92 6 3.09 14 3.09 22 3.09 30 3.09
18 3.09 50 3.09 7 3.09 11 3.09 27 3.09 8 3.09 12 3.09 28 3.09
3 0.000 0.000 1.000- 67 1.87 70 1.88 74 1.88 122 1.88 7 3.09 55 3.09 15 3.09 63 3.09
19 3.09 51 3.09 6 3.09 58 3.09 10 3.09 13 3.09 1 3.09 49 3.09
4 0.000 1.000 0.500- 68 1.87 77 1.88 65 1.88 113 1.88 16 3.09 64 3.09 56 3.09 8 3.09
20 3.09 52 3.09 13 3.09 49 3.09 1 3.09 6 3.09 58 3.09 10 3.09
5 0.000 0.333 0.250- 75 1.90 71 1.90 119 1.90 69 1.92 9 3.09 57 3.09 49 3.09 1 3.09
53 3.09 21 3.09 12 3.09 56 3.09 8 3.09 11 3.09 7 3.09 55 3.09
6 0.000 0.167 0.750- 68 1.90 72 1.90 120 1.90 70 1.92 2 3.09 10 3.09 50 3.09 58 3.09
54 3.09 22 3.09 3 3.09 55 3.09 7 3.09 4 3.09 56 3.09 8 3.09
7 0.125 0.250 1.000- 71 1.87 66 1.88 70 1.88 86 1.88 3 3.09 19 3.09 11 3.09 27 3.09
23 3.09 55 3.09 2 3.09 22 3.09 6 3.09 1 3.09 5 3.09 21 3.09
8 0.125 0.250 0.500- 72 1.87 65 1.88 69 1.88 85 1.88 12 3.09 28 3.09 20 3.09 4 3.09
24 3.09 56 3.09 1 3.09 21 3.09 5 3.09 2 3.09 22 3.09 6 3.09
9 0.125 0.583 0.250- 79 1.90 75 1.90 91 1.90 73 1.92 5 3.09 13 3.09 21 3.09 29 3.09
25 3.09 57 3.09 16 3.09 12 3.09 28 3.09 15 3.09 27 3.09 11 3.09
10 0.125 0.917 0.750- 80 1.90 68 1.90 84 1.90 74 1.92 6 3.09 14 3.09 22 3.09 30 3.09
26 3.09 58 3.09 15 3.09 3 3.09 19 3.09 16 3.09 4 3.09 20 3.09
11 0.000 0.500 1.000- 75 1.87 78 1.88 66 1.88 114 1.88 7 3.09 15 3.09 55 3.09 63 3.09
59 3.09 27 3.09 14 3.09 50 3.09 2 3.09 5 3.09 9 3.09 57 3.09
12 0.000 0.500 0.500- 76 1.87 69 1.88 73 1.88 121 1.88 8 3.09 16 3.09 56 3.09 64 3.09
60 3.09 28 3.09 5 3.09 9 3.09 57 3.09 14 3.09 2 3.09 50 3.09
13 0.000 0.833 0.250- 67 1.90 79 1.90 127 1.90 77 1.92 1 3.09 49 3.09 9 3.09 57 3.09
29 3.09 61 3.09 4 3.09 16 3.09 64 3.09 3 3.09 63 3.09 15 3.09
14 0.000 0.667 0.750- 76 1.90 80 1.90 128 1.90 78 1.92 2 3.09 10 3.09 50 3.09 58 3.09
30 3.09 62 3.09 11 3.09 15 3.09 63 3.09 12 3.09 16 3.09 64 3.09
15 0.125 0.750 1.000- 79 1.87 74 1.88 78 1.88 94 1.88 11 3.09 27 3.09 19 3.09 3 3.09
31 3.09 63 3.09 10 3.09 14 3.09 30 3.09 9 3.09 29 3.09 13 3.09
16 0.125 0.750 0.500- 80 1.87 73 1.88 77 1.88 93 1.88 4 3.09 20 3.09 12 3.09 28 3.09
32 3.09 64 3.09 9 3.09 13 3.09 29 3.09 10 3.09 14 3.09 30 3.09
17 0.375 0.083 0.250- 87 1.90 83 1.90 99 1.90 81 1.92 29 3.09 45 3.09 37 3.09 21 3.09
1 3.09 33 3.09 24 3.09 20 3.09 36 3.09 23 3.09 35 3.09 19 3.09
18 0.375 0.417 0.750- 88 1.90 92 1.90 108 1.90 82 1.92 22 3.09 30 3.09 38 3.09 46 3.09
2 3.09 34 3.09 23 3.09 43 3.09 27 3.09 24 3.09 44 3.09 28 3.09
19 0.250 0.000 1.000- 83 1.87 86 1.88 74 1.88 90 1.88 7 3.09 23 3.09 15 3.09 31 3.09
3 3.09 35 3.09 22 3.09 10 3.09 26 3.09 29 3.09 1 3.09 17 3.09
20 0.250 1.000 0.500- 84 1.87 93 1.88 65 1.88 81 1.88 16 3.09 32 3.09 24 3.09 8 3.09
4 3.09 36 3.09 29 3.09 1 3.09 17 3.09 22 3.09 26 3.09 10 3.09
21 0.250 0.333 0.250- 91 1.90 87 1.90 71 1.90 85 1.92 9 3.09 25 3.09 17 3.09 1 3.09
5 3.09 37 3.09 28 3.09 24 3.09 8 3.09 27 3.09 23 3.09 7 3.09
22 0.250 0.167 0.750- 84 1.90 72 1.90 88 1.90 86 1.92 2 3.09 10 3.09 18 3.09 26 3.09
6 3.09 38 3.09 19 3.09 7 3.09 23 3.09 20 3.09 8 3.09 24 3.09
23 0.375 0.250 1.000- 87 1.87 82 1.88 86 1.88 102 1.88 19 3.09 35 3.09 27 3.09 43 3.09
39 3.09 7 3.09 18 3.09 22 3.09 38 3.09 17 3.09 37 3.09 21 3.09
24 0.375 0.250 0.500- 88 1.87 81 1.88 85 1.88 101 1.88 28 3.09 44 3.09 36 3.09 20 3.09
40 3.09 8 3.09 17 3.09 21 3.09 37 3.09 18 3.09 22 3.09 38 3.09
25 0.375 0.583 0.250- 95 1.90 91 1.90 107 1.90 89 1.92 21 3.09 29 3.09 37 3.09 45 3.09
41 3.09 9 3.09 32 3.09 44 3.09 28 3.09 31 3.09 27 3.09 43 3.09
26 0.375 0.917 0.750- 96 1.90 84 1.90 100 1.90 90 1.92 22 3.09 30 3.09 38 3.09 46 3.09
42 3.09 10 3.09 31 3.09 35 3.09 19 3.09 32 3.09 36 3.09 20 3.09
27 0.250 0.500 1.000- 91 1.87 94 1.88 66 1.88 82 1.88 7 3.09 15 3.09 23 3.09 31 3.09
11 3.09 43 3.09 30 3.09 2 3.09 18 3.09 21 3.09 25 3.09 9 3.09
28 0.250 0.500 0.500- 92 1.87 85 1.88 89 1.88 73 1.88 8 3.09 16 3.09 24 3.09 32 3.09
12 3.09 44 3.09 21 3.09 9 3.09 25 3.09 30 3.09 2 3.09 18 3.09
29 0.250 0.833 0.250- 83 1.90 79 1.90 95 1.90 93 1.92 1 3.09 17 3.09 9 3.09 25 3.09
13 3.09 45 3.09 20 3.09 32 3.09 16 3.09 19 3.09 15 3.09 31 3.09
30 0.250 0.667 0.750- 92 1.90 80 1.90 96 1.90 94 1.92 2 3.09 10 3.09 18 3.09 26 3.09
14 3.09 46 3.09 27 3.09 31 3.09 15 3.09 28 3.09 32 3.09 16 3.09
31 0.375 0.750 1.000- 95 1.87 90 1.88 94 1.88 110 1.88 27 3.09 43 3.09 35 3.09 19 3.09
15 3.09 47 3.09 26 3.09 46 3.09 30 3.09 25 3.09 29 3.09 45 3.09
32 0.375 0.750 0.500- 96 1.87 89 1.88 93 1.88 109 1.88 20 3.09 36 3.09 28 3.09 44 3.09
16 3.09 48 3.09 25 3.09 45 3.09 29 3.09 26 3.09 46 3.09 30 3.09
33 0.625 0.083 0.250- 103 1.90 99 1.90 115 1.90 97 1.92 45 3.09 61 3.09 53 3.09 37 3.09
17 3.09 49 3.09 40 3.09 36 3.09 52 3.09 39 3.09 51 3.09 35 3.09
34 0.625 0.417 0.750- 104 1.90 108 1.90 124 1.90 98 1.92 38 3.09 46 3.09 54 3.09 62 3.09
18 3.09 50 3.09 39 3.09 59 3.09 43 3.09 40 3.09 60 3.09 44 3.09
35 0.500 0.000 1.000- 99 1.87 102 1.88 90 1.88 106 1.88 23 3.09 39 3.09 31 3.09 47 3.09
19 3.09 51 3.09 38 3.09 26 3.09 42 3.09 45 3.09 17 3.09 33 3.09
36 0.500 1.000 0.500- 100 1.87 109 1.88 81 1.88 97 1.88 32 3.09 48 3.09 40 3.09 24 3.09
20 3.09 52 3.09 45 3.09 17 3.09 33 3.09 38 3.09 42 3.09 26 3.09
37 0.500 0.333 0.250- 107 1.90 103 1.90 87 1.90 101 1.92 25 3.09 41 3.09 33 3.09 17 3.09
21 3.09 53 3.09 44 3.09 40 3.09 24 3.09 43 3.09 39 3.09 23 3.09
38 0.500 0.167 0.750- 100 1.90 88 1.90 104 1.90 102 1.92 18 3.09 26 3.09 34 3.09 42 3.09
22 3.09 54 3.09 35 3.09 23 3.09 39 3.09 36 3.09 24 3.09 40 3.09
39 0.625 0.250 1.000- 103 1.87 98 1.88 102 1.88 118 1.88 35 3.09 51 3.09 43 3.09 59 3.09
55 3.09 23 3.09 34 3.09 38 3.09 54 3.09 33 3.09 53 3.09 37 3.09
40 0.625 0.250 0.500- 104 1.87 97 1.88 101 1.88 117 1.88 44 3.09 60 3.09 52 3.09 36 3.09
56 3.09 24 3.09 33 3.09 37 3.09 53 3.09 34 3.09 38 3.09 54 3.09
41 0.625 0.583 0.250- 111 1.90 107 1.90 123 1.90 105 1.92 37 3.09 45 3.09 53 3.09 61 3.09
57 3.09 25 3.09 48 3.09 60 3.09 44 3.09 47 3.09 43 3.09 59 3.09
42 0.625 0.917 0.750- 112 1.90 100 1.90 116 1.90 106 1.92 38 3.09 46 3.09 54 3.09 62 3.09
58 3.09 26 3.09 47 3.09 51 3.09 35 3.09 48 3.09 52 3.09 36 3.09
43 0.500 0.500 1.000- 107 1.87 110 1.88 82 1.88 98 1.88 23 3.09 31 3.09 39 3.09 47 3.09
27 3.09 59 3.09 46 3.09 18 3.09 34 3.09 37 3.09 41 3.09 25 3.09
44 0.500 0.500 0.500- 108 1.87 101 1.88 105 1.88 89 1.88 24 3.09 32 3.09 40 3.09 48 3.09
28 3.09 60 3.09 37 3.09 25 3.09 41 3.09 46 3.09 18 3.09 34 3.09
45 0.500 0.833 0.250- 99 1.90 95 1.90 111 1.90 109 1.92 17 3.09 33 3.09 25 3.09 41 3.09
29 3.09 61 3.09 36 3.09 48 3.09 32 3.09 35 3.09 31 3.09 47 3.09
46 0.500 0.667 0.750- 108 1.90 96 1.90 112 1.90 110 1.92 18 3.09 26 3.09 34 3.09 42 3.09
30 3.09 62 3.09 43 3.09 47 3.09 31 3.09 44 3.09 48 3.09 32 3.09
47 0.625 0.750 1.000- 111 1.87 106 1.88 110 1.88 126 1.88 43 3.09 59 3.09 51 3.09 35 3.09
31 3.09 63 3.09 42 3.09 62 3.09 46 3.09 41 3.09 45 3.09 61 3.09
48 0.625 0.750 0.500- 112 1.87 105 1.88 109 1.88 125 1.88 36 3.09 52 3.09 44 3.09 60 3.09
32 3.09 64 3.09 41 3.09 61 3.09 45 3.09 42 3.09 62 3.09 46 3.09
49 0.875 0.083 0.250- 119 1.90 115 1.90 67 1.90 113 1.92 13 3.09 61 3.09 53 3.09 5 3.09
1 3.09 33 3.09 56 3.09 52 3.09 4 3.09 55 3.09 51 3.09 3 3.09
50 0.875 0.417 0.750- 120 1.90 76 1.90 124 1.90 114 1.92 6 3.09 14 3.09 54 3.09 62 3.09
2 3.09 34 3.09 55 3.09 59 3.09 11 3.09 56 3.09 60 3.09 12 3.09
51 0.750 0.000 1.000- 115 1.87 118 1.88 106 1.88 122 1.88 39 3.09 55 3.09 47 3.09 63 3.09
3 3.09 35 3.09 54 3.09 58 3.09 42 3.09 61 3.09 49 3.09 33 3.09
52 0.750 1.000 0.500- 116 1.87 125 1.88 97 1.88 113 1.88 48 3.09 64 3.09 56 3.09 40 3.09
4 3.09 36 3.09 61 3.09 49 3.09 33 3.09 54 3.09 42 3.09 58 3.09
53 0.750 0.333 0.250- 123 1.90 119 1.90 103 1.90 117 1.92 41 3.09 57 3.09 49 3.09 33 3.09
37 3.09 5 3.09 60 3.09 40 3.09 56 3.09 59 3.09 39 3.09 55 3.09
54 0.750 0.167 0.750- 116 1.90 104 1.90 120 1.90 118 1.92 34 3.09 42 3.09 50 3.09 58 3.09
38 3.09 6 3.09 51 3.09 55 3.09 39 3.09 52 3.09 56 3.09 40 3.09
55 0.875 0.250 1.000- 119 1.87 114 1.88 118 1.88 70 1.88 3 3.09 51 3.09 11 3.09 59 3.09
7 3.09 39 3.09 50 3.09 54 3.09 6 3.09 49 3.09 5 3.09 53 3.09
56 0.875 0.250 0.500- 120 1.87 113 1.88 117 1.88 69 1.88 12 3.09 60 3.09 52 3.09 4 3.09
8 3.09 40 3.09 49 3.09 53 3.09 5 3.09 50 3.09 54 3.09 6 3.09
57 0.875 0.583 0.250- 127 1.90 123 1.90 75 1.90 121 1.92 5 3.09 13 3.09 53 3.09 61 3.09
9 3.09 41 3.09 64 3.09 12 3.09 60 3.09 63 3.09 11 3.09 59 3.09
58 0.875 0.917 0.750- 128 1.90 116 1.90 68 1.90 122 1.92 6 3.09 14 3.09 54 3.09 62 3.09
10 3.09 42 3.09 63 3.09 51 3.09 3 3.09 64 3.09 4 3.09 52 3.09
59 0.750 0.500 1.000- 123 1.87 126 1.88 98 1.88 114 1.88 39 3.09 47 3.09 55 3.09 63 3.09
43 3.09 11 3.09 62 3.09 50 3.09 34 3.09 53 3.09 41 3.09 57 3.09
60 0.750 0.500 0.500- 124 1.87 117 1.88 121 1.88 105 1.88 40 3.09 48 3.09 56 3.09 64 3.09
44 3.09 12 3.09 53 3.09 57 3.09 41 3.09 62 3.09 50 3.09 34 3.09
61 0.750 0.833 0.250- 115 1.90 111 1.90 127 1.90 125 1.92 33 3.09 49 3.09 41 3.09 57 3.09
13 3.09 45 3.09 52 3.09 48 3.09 64 3.09 51 3.09 63 3.09 47 3.09
62 0.750 0.667 0.750- 124 1.90 112 1.90 128 1.90 126 1.92 34 3.09 42 3.09 50 3.09 58 3.09
14 3.09 46 3.09 59 3.09 47 3.09 63 3.09 60 3.09 48 3.09 64 3.09
63 0.875 0.750 1.000- 127 1.87 122 1.88 126 1.88 78 1.88 11 3.09 59 3.09 51 3.09 3 3.09
15 3.09 47 3.09 58 3.09 14 3.09 62 3.09 57 3.09 61 3.09 13 3.09
64 0.875 0.750 0.500- 128 1.87 121 1.88 125 1.88 77 1.88 4 3.09 52 3.09 12 3.09 60 3.09
16 3.09 48 3.09 57 3.09 13 3.09 61 3.09 58 3.09 14 3.09 62 3.09
65 0.125 0.083 0.440- 8 1.88 4 1.88 20 1.88 1 1.92
66 0.125 0.417 0.940- 7 1.88 11 1.88 27 1.88 2 1.92
67 0.000 1.000 0.185- 3 1.87 13 1.90 1 1.90 49 1.90
68 0.000 0.000 0.685- 4 1.87 6 1.90 10 1.90 58 1.90
69 0.000 0.333 0.440- 12 1.88 8 1.88 56 1.88 5 1.92
70 0.000 0.167 0.940- 3 1.88 7 1.88 55 1.88 6 1.92
71 0.125 0.250 0.185- 7 1.87 1 1.90 5 1.90 21 1.90
72 0.125 0.250 0.685- 8 1.87 2 1.90 6 1.90 22 1.90
73 0.125 0.583 0.440- 16 1.88 12 1.88 28 1.88 9 1.92
74 0.125 0.917 0.940- 15 1.88 3 1.88 19 1.88 10 1.92
75 0.000 0.500 0.185- 11 1.87 5 1.90 9 1.90 57 1.90
76 0.000 0.500 0.685- 12 1.87 14 1.90 2 1.90 50 1.90
77 0.000 0.833 0.440- 4 1.88 16 1.88 64 1.88 13 1.92
78 0.000 0.667 0.940- 11 1.88 15 1.88 63 1.88 14 1.92
79 0.125 0.750 0.185- 15 1.87 9 1.90 13 1.90 29 1.90
80 0.125 0.750 0.685- 16 1.87 10 1.90 14 1.90 30 1.90
81 0.375 0.083 0.440- 24 1.88 20 1.88 36 1.88 17 1.92
82 0.375 0.417 0.940- 23 1.88 27 1.88 43 1.88 18 1.92
83 0.250 1.000 0.185- 19 1.87 29 1.90 1 1.90 17 1.90
84 0.250 0.000 0.685- 20 1.87 22 1.90 10 1.90 26 1.90
85 0.250 0.333 0.440- 28 1.88 24 1.88 8 1.88 21 1.92
86 0.250 0.167 0.940- 19 1.88 7 1.88 23 1.88 22 1.92
87 0.375 0.250 0.185- 23 1.87 17 1.90 21 1.90 37 1.90
88 0.375 0.250 0.685- 24 1.87 18 1.90 22 1.90 38 1.90
89 0.375 0.583 0.440- 32 1.88 28 1.88 44 1.88 25 1.92
90 0.375 0.917 0.940- 31 1.88 19 1.88 35 1.88 26 1.92
91 0.250 0.500 0.185- 27 1.87 21 1.90 25 1.90 9 1.90
92 0.250 0.500 0.685- 28 1.87 30 1.90 2 1.90 18 1.90
93 0.250 0.833 0.440- 20 1.88 16 1.88 32 1.88 29 1.92
94 0.250 0.667 0.940- 27 1.88 15 1.88 31 1.88 30 1.92
95 0.375 0.750 0.185- 31 1.87 25 1.90 29 1.90 45 1.90
96 0.375 0.750 0.685- 32 1.87 26 1.90 30 1.90 46 1.90
97 0.625 0.083 0.440- 40 1.88 36 1.88 52 1.88 33 1.92
98 0.625 0.417 0.940- 39 1.88 43 1.88 59 1.88 34 1.92
99 0.500 1.000 0.185- 35 1.87 45 1.90 17 1.90 33 1.90
100 0.500 0.000 0.685- 36 1.87 38 1.90 26 1.90 42 1.90
101 0.500 0.333 0.440- 44 1.88 40 1.88 24 1.88 37 1.92
102 0.500 0.167 0.940- 35 1.88 23 1.88 39 1.88 38 1.92
103 0.625 0.250 0.185- 39 1.87 33 1.90 37 1.90 53 1.90
104 0.625 0.250 0.685- 40 1.87 34 1.90 38 1.90 54 1.90
105 0.625 0.583 0.440- 48 1.88 44 1.88 60 1.88 41 1.92
106 0.625 0.917 0.940- 47 1.88 35 1.88 51 1.88 42 1.92
107 0.500 0.500 0.185- 43 1.87 37 1.90 41 1.90 25 1.90
108 0.500 0.500 0.685- 44 1.87 46 1.90 18 1.90 34 1.90
109 0.500 0.833 0.440- 36 1.88 32 1.88 48 1.88 45 1.92
110 0.500 0.667 0.940- 43 1.88 31 1.88 47 1.88 46 1.92
111 0.625 0.750 0.185- 47 1.87 41 1.90 45 1.90 61 1.90
112 0.625 0.750 0.685- 48 1.87 42 1.90 46 1.90 62 1.90
113 0.875 0.083 0.440- 56 1.88 52 1.88 4 1.88 49 1.92
114 0.875 0.417 0.940- 55 1.88 11 1.88 59 1.88 50 1.92
115 0.750 1.000 0.185- 51 1.87 61 1.90 33 1.90 49 1.90
116 0.750 0.000 0.685- 52 1.87 54 1.90 42 1.90 58 1.90
117 0.750 0.333 0.440- 60 1.88 56 1.88 40 1.88 53 1.92
118 0.750 0.167 0.940- 51 1.88 39 1.88 55 1.88 54 1.92
119 0.875 0.250 0.185- 55 1.87 49 1.90 53 1.90 5 1.90
120 0.875 0.250 0.685- 56 1.87 50 1.90 54 1.90 6 1.90
121 0.875 0.583 0.440- 64 1.88 60 1.88 12 1.88 57 1.92
122 0.875 0.917 0.940- 63 1.88 51 1.88 3 1.88 58 1.92
123 0.750 0.500 0.185- 59 1.87 53 1.90 57 1.90 41 1.90
124 0.750 0.500 0.685- 60 1.87 62 1.90 34 1.90 50 1.90
125 0.750 0.833 0.440- 52 1.88 48 1.88 64 1.88 61 1.92
126 0.750 0.667 0.940- 59 1.88 47 1.88 63 1.88 62 1.92
127 0.875 0.750 0.185- 63 1.87 57 1.90 61 1.90 13 1.90
128 0.875 0.750 0.685- 64 1.87 58 1.90 62 1.90 14 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 0.083333600 0.249967000
0.125000000 0.416666000 0.749967000
0.000000000 0.000000255 0.999860690
0.000000000 0.999999745 0.499861000
0.000000000 0.333334000 0.249967000
0.000000000 0.166666000 0.749967000
0.125000000 0.250000000 0.999860690
0.125000000 0.250000000 0.499861000
0.125000000 0.583334000 0.249967000
0.125000000 0.916666000 0.749967000
0.000000000 0.500000000 0.999860690
0.000000000 0.500000000 0.499861000
0.000000000 0.833334000 0.249967000
0.000000000 0.666666000 0.749967000
0.125000000 0.750000000 0.999860690
0.125000000 0.750000000 0.499861000
0.375000000 0.083333600 0.249967000
0.375000000 0.416666000 0.749967000
0.250000000 0.000000255 0.999860690
0.250000000 0.999999745 0.499861000
0.250000000 0.333334000 0.249967000
0.250000000 0.166666000 0.749967000
0.375000000 0.250000000 0.999860690
0.375000000 0.250000000 0.499861000
0.375000000 0.583334000 0.249967000
0.375000000 0.916666000 0.749967000
0.250000000 0.500000000 0.999860690
0.250000000 0.500000000 0.499861000
0.250000000 0.833334000 0.249967000
0.250000000 0.666666000 0.749967000
0.375000000 0.750000000 0.999860690
0.375000000 0.750000000 0.499861000
0.625000000 0.083333600 0.249967000
0.625000000 0.416666000 0.749967000
0.500000000 0.000000255 0.999860690
0.500000000 0.999999745 0.499861000
0.500000000 0.333334000 0.249967000
0.500000000 0.166666000 0.749967000
0.625000000 0.250000000 0.999860690
0.625000000 0.250000000 0.499861000
0.625000000 0.583334000 0.249967000
0.625000000 0.916666000 0.749967000
0.500000000 0.500000000 0.999860690
0.500000000 0.500000000 0.499861000
0.500000000 0.833334000 0.249967000
0.500000000 0.666666000 0.749967000
0.625000000 0.750000000 0.999860690
0.625000000 0.750000000 0.499861000
0.875000000 0.083333600 0.249967000
0.875000000 0.416666000 0.749967000
0.750000000 0.000000255 0.999860690
0.750000000 0.999999745 0.499861000
0.750000000 0.333334000 0.249967000
0.750000000 0.166666000 0.749967000
0.875000000 0.250000000 0.999860690
0.875000000 0.250000000 0.499861000
0.875000000 0.583334000 0.249967000
0.875000000 0.916666000 0.749967000
0.750000000 0.500000000 0.999860690
0.750000000 0.500000000 0.499861000
0.750000000 0.833334000 0.249967000
0.750000000 0.666666000 0.749967000
0.875000000 0.750000000 0.999860690
0.875000000 0.750000000 0.499861000
0.125000000 0.083334700 0.439746000
0.125000000 0.416665000 0.939746000
0.000000000 0.999999563 0.185318000
0.000000000 0.000000437 0.685318000
0.000000000 0.333335000 0.439746000
0.000000000 0.166665000 0.939746000
0.125000000 0.250000000 0.185318000
0.125000000 0.250000000 0.685318000
0.125000000 0.583335000 0.439746000
0.125000000 0.916665000 0.939746000
0.000000000 0.500000000 0.185318000
0.000000000 0.500000000 0.685318000
0.000000000 0.833335000 0.439746000
0.000000000 0.666665000 0.939746000
0.125000000 0.750000000 0.185318000
0.125000000 0.750000000 0.685318000
0.375000000 0.083334700 0.439746000
0.375000000 0.416665000 0.939746000
0.250000000 0.999999563 0.185318000
0.250000000 0.000000437 0.685318000
0.250000000 0.333335000 0.439746000
0.250000000 0.166665000 0.939746000
0.375000000 0.250000000 0.185318000
0.375000000 0.250000000 0.685318000
0.375000000 0.583335000 0.439746000
0.375000000 0.916665000 0.939746000
0.250000000 0.500000000 0.185318000
0.250000000 0.500000000 0.685318000
0.250000000 0.833335000 0.439746000
0.250000000 0.666665000 0.939746000
0.375000000 0.750000000 0.185318000
0.375000000 0.750000000 0.685318000
0.625000000 0.083334700 0.439746000
0.625000000 0.416665000 0.939746000
0.500000000 0.999999563 0.185318000
0.500000000 0.000000437 0.685318000
0.500000000 0.333335000 0.439746000
0.500000000 0.166665000 0.939746000
0.625000000 0.250000000 0.185318000
0.625000000 0.250000000 0.685318000
0.625000000 0.583335000 0.439746000
0.625000000 0.916665000 0.939746000
0.500000000 0.500000000 0.185318000
0.500000000 0.500000000 0.685318000
0.500000000 0.833335000 0.439746000
0.500000000 0.666665000 0.939746000
0.625000000 0.750000000 0.185318000
0.625000000 0.750000000 0.685318000
0.875000000 0.083334700 0.439746000
0.875000000 0.416665000 0.939746000
0.750000000 0.999999563 0.185318000
0.750000000 0.000000437 0.685318000
0.750000000 0.333335000 0.439746000
0.750000000 0.166665000 0.939746000
0.875000000 0.250000000 0.185318000
0.875000000 0.250000000 0.685318000
0.875000000 0.583335000 0.439746000
0.875000000 0.916665000 0.939746000
0.750000000 0.500000000 0.185318000
0.750000000 0.500000000 0.685318000
0.750000000 0.833335000 0.439746000
0.750000000 0.666665000 0.939746000
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= 336
number of dos NEDOS = 301 number of ions NIONS = 128
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 411600
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 10500
dimension x,y,z NGX = 84 NGY = 70 NGZ = 70
dimension x,y,z NGXF= 168 NGYF= 140 NGZF= 140
support grid NGXF= 168 NGYF= 140 NGZF= 140
ions per type = 64 64
NGX,Y,Z is equivalent to a cutoff of 11.31, 10.88, 11.51 a.u.
NGXF,Y,Z is equivalent to a cutoff of 22.61, 21.76, 23.02 a.u.
SYSTEM = unknown system
POSCAR = some random comment to make VASP happy
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 0 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 20.14 17.44 16.49*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-08 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000
Ionic relaxation
EDIFFG = 0.1E-07 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.349E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 12.01
Ionic Valenz
ZVAL = 4.00 4.00
Atomic Wigner-Seitz radii
RWIGS = -1.00 -1.00
virtual crystal weights
VCA = 1.00 1.00
NELECT = 512.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 0; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.74E-12 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 10.44 70.43
Fermi-wavevector in a.u.,A,eV,Ry = 1.189171 2.247208 19.240389 1.414129
Thomas-Fermi vector in A = 2.325285
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= T determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 80
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1335.86
direct lattice vectors reciprocal lattice vectors
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
length of vectors
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
old parameters found on file WAVECAR:
energy-cutoff : 400.00
volume of cell : 1325.19
direct lattice vectors reciprocal lattice vectors
12.319600105 0.000000000 0.000000000 0.081171466 0.000000000 0.000000000
0.000000000 10.669086456 0.000000000 0.000000000 0.093728737 0.000000000
0.000000000 0.000000000 10.082200050 0.000000000 0.000000000 0.099184701
length of vectors
k-points in units of 2pi/SCALE and weight: some comment make VASP happy
0.00000000 0.00000000 0.00000000 0.037
0.02698575 0.00000000 0.00000000 0.074
0.00000000 0.03116051 0.00000000 0.074
0.02698575 0.03116051 0.00000000 0.074
-0.02698575 0.03116051 0.00000000 0.074
0.00000000 0.00000000 0.03297131 0.074
0.02698575 0.00000000 0.03297131 0.074
-0.02698575 0.00000000 0.03297131 0.074
0.00000000 0.03116051 0.03297131 0.074
0.00000000 -0.03116051 0.03297131 0.074
0.02698575 0.03116051 0.03297131 0.074
-0.02698575 -0.03116051 0.03297131 0.074
-0.02698575 0.03116051 -0.03297131 0.074
0.02698575 -0.03116051 -0.03297131 0.074
k-points in reciprocal lattice and weights: some comment make VASP happy
0.00000000 0.00000000 0.00000000 0.037
0.33333333 0.00000000 0.00000000 0.074
0.00000000 0.33333333 0.00000000 0.074
0.33333333 0.33333333 0.00000000 0.074
-0.33333333 0.33333333 0.00000000 0.074
0.00000000 0.00000000 0.33333333 0.074
0.33333333 0.00000000 0.33333333 0.074
-0.33333333 0.00000000 0.33333333 0.074
0.00000000 0.33333333 0.33333333 0.074
0.00000000 -0.33333333 0.33333333 0.074
0.33333333 0.33333333 0.33333333 0.074
-0.33333333 -0.33333333 0.33333333 0.074
-0.33333333 0.33333333 -0.33333333 0.074
0.33333333 -0.33333333 -0.33333333 0.074
position of ions in fractional coordinates (direct lattice)
0.12500000 0.08333360 0.24996700
0.12500000 0.41666600 0.74996700
0.00000000 0.00000026 0.99986069
0.00000000 0.99999974 0.49986100
0.00000000 0.33333400 0.24996700
0.00000000 0.16666600 0.74996700
0.12500000 0.25000000 0.99986069
0.12500000 0.25000000 0.49986100
0.12500000 0.58333400 0.24996700
0.12500000 0.91666600 0.74996700
0.00000000 0.50000000 0.99986069
0.00000000 0.50000000 0.49986100
0.00000000 0.83333400 0.24996700
0.00000000 0.66666600 0.74996700
0.12500000 0.75000000 0.99986069
0.12500000 0.75000000 0.49986100
0.37500000 0.08333360 0.24996700
0.37500000 0.41666600 0.74996700
0.25000000 0.00000026 0.99986069
0.25000000 0.99999974 0.49986100
0.25000000 0.33333400 0.24996700
0.25000000 0.16666600 0.74996700
0.37500000 0.25000000 0.99986069
0.37500000 0.25000000 0.49986100
0.37500000 0.58333400 0.24996700
0.37500000 0.91666600 0.74996700
0.25000000 0.50000000 0.99986069
0.25000000 0.50000000 0.49986100
0.25000000 0.83333400 0.24996700
0.25000000 0.66666600 0.74996700
0.37500000 0.75000000 0.99986069
0.37500000 0.75000000 0.49986100
0.62500000 0.08333360 0.24996700
0.62500000 0.41666600 0.74996700
0.50000000 0.00000026 0.99986069
0.50000000 0.99999974 0.49986100
0.50000000 0.33333400 0.24996700
0.50000000 0.16666600 0.74996700
0.62500000 0.25000000 0.99986069
0.62500000 0.25000000 0.49986100
0.62500000 0.58333400 0.24996700
0.62500000 0.91666600 0.74996700
0.50000000 0.50000000 0.99986069
0.50000000 0.50000000 0.49986100
0.50000000 0.83333400 0.24996700
0.50000000 0.66666600 0.74996700
0.62500000 0.75000000 0.99986069
0.62500000 0.75000000 0.49986100
0.87500000 0.08333360 0.24996700
0.87500000 0.41666600 0.74996700
0.75000000 0.00000026 0.99986069
0.75000000 0.99999974 0.49986100
0.75000000 0.33333400 0.24996700
0.75000000 0.16666600 0.74996700
0.87500000 0.25000000 0.99986069
0.87500000 0.25000000 0.49986100
0.87500000 0.58333400 0.24996700
0.87500000 0.91666600 0.74996700
0.75000000 0.50000000 0.99986069
0.75000000 0.50000000 0.49986100
0.75000000 0.83333400 0.24996700
0.75000000 0.66666600 0.74996700
0.87500000 0.75000000 0.99986069
0.87500000 0.75000000 0.49986100
0.12500000 0.08333470 0.43974600
0.12500000 0.41666500 0.93974600
0.00000000 0.99999956 0.18531800
0.00000000 0.00000044 0.68531800
0.00000000 0.33333500 0.43974600
0.00000000 0.16666500 0.93974600
0.12500000 0.25000000 0.18531800
0.12500000 0.25000000 0.68531800
0.12500000 0.58333500 0.43974600
0.12500000 0.91666500 0.93974600
0.00000000 0.50000000 0.18531800
0.00000000 0.50000000 0.68531800
0.00000000 0.83333500 0.43974600
0.00000000 0.66666500 0.93974600
0.12500000 0.75000000 0.18531800
0.12500000 0.75000000 0.68531800
0.37500000 0.08333470 0.43974600
0.37500000 0.41666500 0.93974600
0.25000000 0.99999956 0.18531800
0.25000000 0.00000044 0.68531800
0.25000000 0.33333500 0.43974600
0.25000000 0.16666500 0.93974600
0.37500000 0.25000000 0.18531800
0.37500000 0.25000000 0.68531800
0.37500000 0.58333500 0.43974600
0.37500000 0.91666500 0.93974600
0.25000000 0.50000000 0.18531800
0.25000000 0.50000000 0.68531800
0.25000000 0.83333500 0.43974600
0.25000000 0.66666500 0.93974600
0.37500000 0.75000000 0.18531800
0.37500000 0.75000000 0.68531800
0.62500000 0.08333470 0.43974600
0.62500000 0.41666500 0.93974600
0.50000000 0.99999956 0.18531800
0.50000000 0.00000044 0.68531800
0.50000000 0.33333500 0.43974600
0.50000000 0.16666500 0.93974600
0.62500000 0.25000000 0.18531800
0.62500000 0.25000000 0.68531800
0.62500000 0.58333500 0.43974600
0.62500000 0.91666500 0.93974600
0.50000000 0.50000000 0.18531800
0.50000000 0.50000000 0.68531800
0.50000000 0.83333500 0.43974600
0.50000000 0.66666500 0.93974600
0.62500000 0.75000000 0.18531800
0.62500000 0.75000000 0.68531800
0.87500000 0.08333470 0.43974600
0.87500000 0.41666500 0.93974600
0.75000000 0.99999956 0.18531800
0.75000000 0.00000044 0.68531800
0.75000000 0.33333500 0.43974600
0.75000000 0.16666500 0.93974600
0.87500000 0.25000000 0.18531800
0.87500000 0.25000000 0.68531800
0.87500000 0.58333500 0.43974600
0.87500000 0.91666500 0.93974600
0.75000000 0.50000000 0.18531800
0.75000000 0.50000000 0.68531800
0.75000000 0.83333500 0.43974600
0.75000000 0.66666500 0.93974600
0.87500000 0.75000000 0.18531800
0.87500000 0.75000000 0.68531800
position of ions in cartesian coordinates (Angst):
1.54402500 0.89144452 2.52711638
1.54402500 4.45720120 7.58201638
0.00000000 0.00000273 10.10839160
0.00000000 10.69729727 5.05349474
0.00000000 3.56577380 2.52711638
0.00000000 1.78287620 7.58201638
1.54402500 2.67432500 10.10839160
1.54402500 2.67432500 5.05349474
1.54402500 6.24009880 2.52711638
1.54402500 9.80585120 7.58201638
0.00000000 5.34865000 10.10839160
0.00000000 5.34865000 5.05349474
0.00000000 8.91442380 2.52711638
0.00000000 7.13152620 7.58201638
1.54402500 8.02297500 10.10839160
1.54402500 8.02297500 5.05349474
4.63207500 0.89144452 2.52711638
4.63207500 4.45720120 7.58201638
3.08805000 0.00000273 10.10839160
3.08805000 10.69729727 5.05349474
3.08805000 3.56577380 2.52711638
3.08805000 1.78287620 7.58201638
4.63207500 2.67432500 10.10839160
4.63207500 2.67432500 5.05349474
4.63207500 6.24009880 2.52711638
4.63207500 9.80585120 7.58201638
3.08805000 5.34865000 10.10839160
3.08805000 5.34865000 5.05349474
3.08805000 8.91442380 2.52711638
3.08805000 7.13152620 7.58201638
4.63207500 8.02297500 10.10839160
4.63207500 8.02297500 5.05349474
7.72012500 0.89144452 2.52711638
7.72012500 4.45720120 7.58201638
6.17610000 0.00000273 10.10839160
6.17610000 10.69729727 5.05349474
6.17610000 3.56577380 2.52711638
6.17610000 1.78287620 7.58201638
7.72012500 2.67432500 10.10839160
7.72012500 2.67432500 5.05349474
7.72012500 6.24009880 2.52711638
7.72012500 9.80585120 7.58201638
6.17610000 5.34865000 10.10839160
6.17610000 5.34865000 5.05349474
6.17610000 8.91442380 2.52711638
6.17610000 7.13152620 7.58201638
7.72012500 8.02297500 10.10839160
7.72012500 8.02297500 5.05349474
10.80817500 0.89144452 2.52711638
10.80817500 4.45720120 7.58201638
9.26415000 0.00000273 10.10839160
9.26415000 10.69729727 5.05349474
9.26415000 3.56577380 2.52711638
9.26415000 1.78287620 7.58201638
10.80817500 2.67432500 10.10839160
10.80817500 2.67432500 5.05349474
10.80817500 6.24009880 2.52711638
10.80817500 9.80585120 7.58201638
9.26415000 5.34865000 10.10839160
9.26415000 5.34865000 5.05349474
9.26415000 8.91442380 2.52711638
9.26415000 7.13152620 7.58201638
10.80817500 8.02297500 10.10839160
10.80817500 8.02297500 5.05349474
1.54402500 0.89145629 4.44574411
1.54402500 4.45719050 9.50064411
0.00000000 10.69729533 1.87352792
0.00000000 0.00000467 6.92842792
0.00000000 3.56578450 4.44574411
0.00000000 1.78286550 9.50064411
1.54402500 2.67432500 1.87352792
1.54402500 2.67432500 6.92842792
1.54402500 6.24010950 4.44574411
1.54402500 9.80584050 9.50064411
0.00000000 5.34865000 1.87352792
0.00000000 5.34865000 6.92842792
0.00000000 8.91443450 4.44574411
0.00000000 7.13151550 9.50064411
1.54402500 8.02297500 1.87352792
1.54402500 8.02297500 6.92842792
4.63207500 0.89145629 4.44574411
4.63207500 4.45719050 9.50064411
3.08805000 10.69729533 1.87352792
3.08805000 0.00000467 6.92842792
3.08805000 3.56578450 4.44574411
3.08805000 1.78286550 9.50064411
4.63207500 2.67432500 1.87352792
4.63207500 2.67432500 6.92842792
4.63207500 6.24010950 4.44574411
4.63207500 9.80584050 9.50064411
3.08805000 5.34865000 1.87352792
3.08805000 5.34865000 6.92842792
3.08805000 8.91443450 4.44574411
3.08805000 7.13151550 9.50064411
4.63207500 8.02297500 1.87352792
4.63207500 8.02297500 6.92842792
7.72012500 0.89145629 4.44574411
7.72012500 4.45719050 9.50064411
6.17610000 10.69729533 1.87352792
6.17610000 0.00000467 6.92842792
6.17610000 3.56578450 4.44574411
6.17610000 1.78286550 9.50064411
7.72012500 2.67432500 1.87352792
7.72012500 2.67432500 6.92842792
7.72012500 6.24010950 4.44574411
7.72012500 9.80584050 9.50064411
6.17610000 5.34865000 1.87352792
6.17610000 5.34865000 6.92842792
6.17610000 8.91443450 4.44574411
6.17610000 7.13151550 9.50064411
7.72012500 8.02297500 1.87352792
7.72012500 8.02297500 6.92842792
10.80817500 0.89145629 4.44574411
10.80817500 4.45719050 9.50064411
9.26415000 10.69729533 1.87352792
9.26415000 0.00000467 6.92842792
9.26415000 3.56578450 4.44574411
9.26415000 1.78286550 9.50064411
10.80817500 2.67432500 1.87352792
10.80817500 2.67432500 6.92842792
10.80817500 6.24010950 4.44574411
10.80817500 9.80584050 9.50064411
9.26415000 5.34865000 1.87352792
9.26415000 5.34865000 6.92842792
9.26415000 8.91443450 4.44574411
9.26415000 7.13151550 9.50064411
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 220748. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 93327. kBytes
fftplans : 5705. kBytes
grid : 23210. kBytes
one-center: 393. kBytes
wavefun : 68113. kBytes
INWAV: cpu time 3.7059: real time 3.7993
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 558 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
First call to EWALD: gamma= 0.161
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0050: real time 0.0085
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0869: real time 0.0959
SETDIJ: cpu time 0.0116: real time 0.0178
EDDAV: cpu time 58.1682: real time 58.3551
DOS: cpu time 0.0058: real time 0.0149
CHARGE: cpu time 1.7132: real time 1.7148
MIXING: cpu time 0.0063: real time 0.0147
--------------------------------------------
LOOP: cpu time 59.9920: real time 60.2132
eigenvalue-minimisations : 10444
total energy-change (2. order) :-0.9543003E+03 (-0.1152547E+03)
number of electron 512.0000047 magnetization
augmentation part -8.0156563 magnetization
Broyden mixing:
rms(total) = 0.36113E+01 rms(broyden)= 0.36111E+01
rms(prec ) = 0.37612E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.39348715
-Hartree energ DENC = -2058.19085979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.01689355
PAW double counting = 85373.87584334 -84295.19968261
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1102.05118823
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.30030689 eV
energy without entropy = -954.30030689 energy(sigma->0) = -954.30030689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
POTLOK: cpu time 0.0787: real time 0.0793
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 61.6472: real time 61.8226
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 1.7053: real time 1.7065
MIXING: cpu time 0.0047: real time 0.0066
--------------------------------------------
LOOP: cpu time 63.4478: real time 63.6270
eigenvalue-minimisations : 11284
total energy-change (2. order) :-0.9676447E+01 (-0.1686602E+02)
number of electron 512.0000046 magnetization
augmentation part -7.7970054 magnetization
Broyden mixing:
rms(total) = 0.20591E+01 rms(broyden)= 0.20591E+01
rms(prec ) = 0.20881E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7399
0.7399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.39348715
-Hartree energ DENC = -2042.15543341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.83339159
PAW double counting = 82881.73321260 -81802.84455043
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1077.31031576
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.97675349 eV
energy without entropy = -963.97675349 energy(sigma->0) = -963.97675349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
POTLOK: cpu time 0.0792: real time 0.0794
SETDIJ: cpu time 0.0078: real time 0.0078
EDDAV: cpu time 63.1932: real time 63.3081
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 1.6877: real time 1.7048
MIXING: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 64.9755: real time 65.1076
eigenvalue-minimisations : 11620
total energy-change (2. order) :-0.2658668E-01 (-0.6897609E+00)
number of electron 512.0000045 magnetization
augmentation part -7.8257449 magnetization
Broyden mixing:
rms(total) = 0.15400E+01 rms(broyden)= 0.15400E+01
rms(prec ) = 0.15480E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7594
1.0178 2.5009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.39348715
-Hartree energ DENC = -2050.20766019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.40791215
PAW double counting = 77830.22326982 -76751.53343248
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1084.96026015
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.00334017 eV
energy without entropy = -964.00334017 energy(sigma->0) = -964.00334017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
POTLOK: cpu time 0.0788: real time 0.0790
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 64.4893: real time 64.6355
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 1.7173: real time 1.7188
MIXING: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 66.3009: real time 66.4487
eigenvalue-minimisations : 11928
total energy-change (2. order) : 0.9085949E-01 (-0.1499044E+00)
number of electron 512.0000045 magnetization
augmentation part -7.9441742 magnetization
Broyden mixing:
rms(total) = 0.15198E+00 rms(broyden)= 0.15195E+00
rms(prec ) = 0.16964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4435
2.3958 1.0506 0.8843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.39348715
-Hartree energ DENC = -2068.05084575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.69676295
PAW double counting = 66471.46824993 -65393.29243678
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1102.11947857
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.91248068 eV
energy without entropy = -963.91248068 energy(sigma->0) = -963.91248068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
POTLOK: cpu time 0.0785: real time 0.0787
SETDIJ: cpu time 0.0078: real time 0.0078
EDDAV: cpu time 60.9628: real time 61.1176
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 1.7322: real time 1.7336
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 62.7890: real time 62.9454
eigenvalue-minimisations : 11144
total energy-change (2. order) : 0.8950602E-04 (-0.4117835E-01)
number of electron 512.0000045 magnetization
augmentation part -7.9071807 magnetization
Broyden mixing:
rms(total) = 0.66698E-01 rms(broyden)= 0.66694E-01
rms(prec ) = 0.73828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3467
2.3111 1.2638 0.8372 0.9746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.39348715
-Hartree energ DENC = -2061.66701341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.21786852
PAW double counting = 66058.40961603 -64980.22556684
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1096.20639413
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.91239118 eV
energy without entropy = -963.91239118 energy(sigma->0) = -963.91239118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0788: real time 0.0791
SETDIJ: cpu time 0.0078: real time 0.0078
EDDAV: cpu time 61.6341: real time 61.7282
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 1.7383: real time 1.7397
MIXING: cpu time 0.0036: real time 0.0036
--------------------------------------------
LOOP: cpu time 63.4669: real time 63.5626
eigenvalue-minimisations : 11312
total energy-change (2. order) : 0.3040024E-02 (-0.5138082E-02)
number of electron 512.0000045 magnetization
augmentation part -7.8797573 magnetization
Broyden mixing:
rms(total) = 0.28091E-01 rms(broyden)= 0.28081E-01
rms(prec ) = 0.29835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3292
2.4160 0.9015 1.0310 1.1487 1.1487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.39348715
-Hartree energ DENC = -2059.40653519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.04370321
PAW double counting = 65941.15147142 -64862.95314827
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.10884728
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.90935115 eV
energy without entropy = -963.90935115 energy(sigma->0) = -963.90935115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0784: real time 0.0789
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 60.6101: real time 60.7599
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 1.7456: real time 1.7468
MIXING: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 62.4495: real time 62.6010
eigenvalue-minimisations : 11060
total energy-change (2. order) : 0.9498467E-04 (-0.5672372E-03)
number of electron 512.0000045 magnetization
augmentation part -7.8873523 magnetization
Broyden mixing:
rms(total) = 0.11229E-01 rms(broyden)= 0.11227E-01
rms(prec ) = 0.12073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3649
2.3378 1.8430 0.8949 1.0163 1.0487 1.0487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.39348715
-Hartree energ DENC = -2060.23660286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10632455
PAW double counting = 65893.60148655 -64815.40191396
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.87513916
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.90925617 eV
energy without entropy = -963.90925617 energy(sigma->0) = -963.90925617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0793: real time 0.0795
SETDIJ: cpu time 0.0078: real time 0.0078
EDDAV: cpu time 64.2769: real time 64.3740
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 1.7215: real time 1.7233
MIXING: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 66.0931: real time 66.1922
eigenvalue-minimisations : 11844
total energy-change (2. order) : 0.6210446E-04 (-0.6478044E-04)
number of electron 512.0000045 magnetization
augmentation part -7.8871307 magnetization
Broyden mixing:
rms(total) = 0.40664E-02 rms(broyden)= 0.40662E-02
rms(prec ) = 0.45593E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3602
2.4637 1.8799 1.3662 1.0025 0.9103 0.9492 0.9492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.39348715
-Hartree energ DENC = -2059.96777701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.08626416
PAW double counting = 65907.77049989 -64829.56372811
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.61923661
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.90919406 eV
energy without entropy = -963.90919406 energy(sigma->0) = -963.90919406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0790: real time 0.0794
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 63.2514: real time 63.4295
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 1.7045: real time 1.7059
MIXING: cpu time 0.0036: real time 0.0036
--------------------------------------------
LOOP: cpu time 65.0505: real time 65.2304
eigenvalue-minimisations : 11620
total energy-change (2. order) : 0.1375229E-04 (-0.8296098E-05)
number of electron 512.0000045 magnetization
augmentation part -7.8868267 magnetization
Broyden mixing:
rms(total) = 0.17691E-02 rms(broyden)= 0.17691E-02
rms(prec ) = 0.19569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4089
2.5518 2.3543 1.2056 1.0875 1.0875 0.9317 1.0263 1.0263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.39348715
-Hartree energ DENC = -2059.91606264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.08213144
PAW double counting = 65908.65644255 -64830.44794104
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.56993898
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.90918031 eV
energy without entropy = -963.90918031 energy(sigma->0) = -963.90918031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0787: real time 0.0791
SETDIJ: cpu time 0.0078: real time 0.0078
EDDAV: cpu time 61.2920: real time 61.3977
DOS: cpu time 0.0010: real time 0.0093
CHARGE: cpu time 1.6965: real time 1.7230
MIXING: cpu time 0.0037: real time 0.0037
--------------------------------------------
LOOP: cpu time 63.0797: real time 63.2205
eigenvalue-minimisations : 11172
total energy-change (2. order) :-0.1035369E-07 (-0.3879716E-05)
number of electron 512.0000045 magnetization
augmentation part -7.8864089 magnetization
Broyden mixing:
rms(total) = 0.58521E-03 rms(broyden)= 0.58473E-03
rms(prec ) = 0.65173E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4312
2.3396 2.3396 2.1142 1.2176 0.9880 0.9409 0.9409 0.9999 0.9999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.39348715
-Hartree energ DENC = -2059.86283076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.07820081
PAW double counting = 65917.06413621 -64838.85443146
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.51943450
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.90918032 eV
energy without entropy = -963.90918032 energy(sigma->0) = -963.90918032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0786: real time 0.0816
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 61.1025: real time 61.1917
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 1.6912: real time 1.6934
MIXING: cpu time 0.0039: real time 0.0039
--------------------------------------------
LOOP: cpu time 62.8881: real time 62.9826
eigenvalue-minimisations : 11144
total energy-change (2. order) :-0.7821654E-07 (-0.3731576E-06)
number of electron 512.0000045 magnetization
augmentation part -7.8864282 magnetization
Broyden mixing:
rms(total) = 0.24656E-03 rms(broyden)= 0.24652E-03
rms(prec ) = 0.25773E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4049
2.5346 2.5346 1.9359 1.2740 1.0028 1.0028 1.0073 0.9305 0.9133 0.9133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.39348715
-Hartree energ DENC = -2059.86886692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.07869620
PAW double counting = 65916.21112726 -64838.00190914
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.52546180
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.90918040 eV
energy without entropy = -963.90918040 energy(sigma->0) = -963.90918040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0786: real time 0.0791
SETDIJ: cpu time 0.0078: real time 0.0078
EDDAV: cpu time 62.2482: real time 62.3711
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 1.6911: real time 1.6927
MIXING: cpu time 0.0040: real time 0.0040
--------------------------------------------
LOOP: cpu time 64.0339: real time 64.1590
eigenvalue-minimisations : 11368
total energy-change (2. order) :-0.1642984E-06 (-0.2085430E-07)
number of electron 512.0000045 magnetization
augmentation part -7.8863896 magnetization
Broyden mixing:
rms(total) = 0.21172E-03 rms(broyden)= 0.21172E-03
rms(prec ) = 0.22699E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4023
2.5644 2.3952 1.5318 1.5318 1.0375 1.0375 1.2392 1.2392 1.0352 0.9069
0.9069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.39348715
-Hartree energ DENC = -2059.86132317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.07814292
PAW double counting = 65916.67768597 -64838.46833061
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.51833394
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.90918056 eV
energy without entropy = -963.90918056 energy(sigma->0) = -963.90918056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0786: real time 0.0790
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 62.9293: real time 63.0296
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 1.7083: real time 1.7099
MIXING: cpu time 0.0040: real time 0.0040
--------------------------------------------
LOOP: cpu time 64.7324: real time 64.8346
eigenvalue-minimisations : 11592
total energy-change (2. order) : 0.1094086E-06 (-0.2703620E-08)
number of electron 512.0000045 magnetization
augmentation part -7.8864052 magnetization
Broyden mixing:
rms(total) = 0.12958E-03 rms(broyden)= 0.12958E-03
rms(prec ) = 0.14302E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4711
2.6150 2.6150 2.3647 1.7177 1.4076 1.0109 1.0109 1.0888 0.9398 0.9398
0.9713 0.9713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.39348715
-Hartree energ DENC = -2059.86470363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.07839831
PAW double counting = 65916.56573002 -64838.35637262
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.52145707
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.90918045 eV
energy without entropy = -963.90918045 energy(sigma->0) = -963.90918045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.0791: real time 0.0794
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 60.4859: real time 60.5532
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 1.6942: real time 1.6957
MIXING: cpu time 0.0041: real time 0.0041
--------------------------------------------
LOOP: cpu time 62.2754: real time 62.3444
eigenvalue-minimisations : 10976
total energy-change (2. order) : 0.3309106E-07 (-0.9571050E-08)
number of electron 512.0000045 magnetization
augmentation part -7.8864239 magnetization
Broyden mixing:
rms(total) = 0.16343E-04 rms(broyden)= 0.16305E-04
rms(prec ) = 0.17681E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3989
2.4998 2.4124 2.4124 1.8278 1.4439 1.0096 1.0096 0.9942 0.9942 0.9794
0.9794 0.8113 0.8113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.39348715
-Hartree energ DENC = -2059.86689002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.07857578
PAW double counting = 65916.62469196 -64838.41537107
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.52350254
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.90918042 eV
energy without entropy = -963.90918042 energy(sigma->0) = -963.90918042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.0793: real time 0.0795
SETDIJ: cpu time 0.0078: real time 0.0078
EDDAV: cpu time 60.9575: real time 61.1006
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 1.6914: real time 1.6938
MIXING: cpu time 0.0043: real time 0.0043
--------------------------------------------
LOOP: cpu time 62.7446: real time 62.8904
eigenvalue-minimisations : 11116
total energy-change (2. order) : 0.5959009E-08 (-0.4733491E-09)
number of electron 512.0000045 magnetization
augmentation part -7.8864259 magnetization
Broyden mixing:
rms(total) = 0.12340E-04 rms(broyden)= 0.12332E-04
rms(prec ) = 0.12863E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4378
2.5422 2.5422 2.3646 1.7925 1.7925 1.2154 1.0195 0.9971 0.9320 0.9320
1.0332 1.0332 0.9661 0.9661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.39348715
-Hartree energ DENC = -2059.86734501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.07860956
PAW double counting = 65916.61121951 -64838.40189855
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.52392367
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.90918042 eV
energy without entropy = -963.90918042 energy(sigma->0) = -963.90918042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.0794: real time 0.0796
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 41.9866: real time 42.0766
DOS: cpu time 0.0043: real time 0.0043
--------------------------------------------
LOOP: cpu time 42.0779: real time 42.1682
eigenvalue-minimisations : 6552
total energy-change (2. order) :-0.6839400E-09 ( 0.9455133E-10)
number of electron 512.0000045 magnetization
augmentation part -7.8864259 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.39348715
-Hartree energ DENC = -2059.86781420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.07864656
PAW double counting = 65916.61923306 -64838.40992017
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.52436394
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.90918042 eV
energy without entropy = -963.90918042 energy(sigma->0) = -963.90918042
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991
(the norm of the test charge is 1.0000)
1 -80.5475 2 -80.5475 3 -80.4422 4 -80.4422 5 -80.5475
6 -80.5475 7 -80.4422 8 -80.4422 9 -80.5475 10 -80.5475
11 -80.4422 12 -80.4422 13 -80.5475 14 -80.5475 15 -80.4422
16 -80.4422 17 -80.5475 18 -80.5475 19 -80.4422 20 -80.4422
21 -80.5475 22 -80.5475 23 -80.4422 24 -80.4422 25 -80.5475
26 -80.5475 27 -80.4422 28 -80.4422 29 -80.5475 30 -80.5475
31 -80.4422 32 -80.4422 33 -80.5475 34 -80.5475 35 -80.4422
36 -80.4422 37 -80.5475 38 -80.5475 39 -80.4422 40 -80.4422
41 -80.5475 42 -80.5475 43 -80.4422 44 -80.4422 45 -80.5475
46 -80.5475 47 -80.4422 48 -80.4422 49 -80.5475 50 -80.5475
51 -80.4422 52 -80.4422 53 -80.5475 54 -80.5475 55 -80.4422
56 -80.4422 57 -80.5475 58 -80.5475 59 -80.4422 60 -80.4422
61 -80.5475 62 -80.5475 63 -80.4422 64 -80.4422 65 -44.9197
66 -44.9198 67 -44.9488 68 -44.9488 69 -44.9198 70 -44.9198
71 -44.9488 72 -44.9488 73 -44.9198 74 -44.9198 75 -44.9488
76 -44.9488 77 -44.9198 78 -44.9198 79 -44.9488 80 -44.9488
81 -44.9197 82 -44.9198 83 -44.9488 84 -44.9488 85 -44.9198
86 -44.9198 87 -44.9488 88 -44.9488 89 -44.9198 90 -44.9198
91 -44.9488 92 -44.9488 93 -44.9198 94 -44.9198 95 -44.9488
96 -44.9488 97 -44.9197 98 -44.9198 99 -44.9488 100 -44.9488
101 -44.9198 102 -44.9198 103 -44.9488 104 -44.9488 105 -44.9198
106 -44.9198 107 -44.9488 108 -44.9488 109 -44.9198 110 -44.9198
111 -44.9488 112 -44.9488 113 -44.9197 114 -44.9198 115 -44.9488
116 -44.9488 117 -44.9198 118 -44.9198 119 -44.9488 120 -44.9488
121 -44.9198 122 -44.9198 123 -44.9488 124 -44.9488 125 -44.9198
126 -44.9198 127 -44.9488 128 -44.9488
E-fermi : 8.9614 XC(G=0): -11.3156 alpha+bet :-16.2924
Fermi energy: 8.9613939828
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 -6.1885 2.00000
7 -6.1129 2.00000
8 -5.5213 2.00000
9 -5.5213 2.00000
10 -5.5213 2.00000
11 -5.5213 2.00000
12 -5.4163 2.00000
13 -5.4163 2.00000
14 -5.3465 2.00000
15 -5.3465 2.00000
16 -5.1675 2.00000
17 -5.1675 2.00000
18 -5.1008 2.00000
19 -5.1008 2.00000
20 -4.4516 2.00000
21 -4.4516 2.00000
22 -4.4516 2.00000
23 -4.4516 2.00000
24 -4.3969 2.00000
25 -4.3969 2.00000
26 -4.3969 2.00000
27 -4.3969 2.00000
28 -4.3550 2.00000
29 -4.3550 2.00000
30 -3.9507 2.00000
31 -3.9507 2.00000
32 -3.9506 2.00000
33 -3.8031 2.00000
34 -3.4215 2.00000
35 -3.4215 2.00000
36 -3.4060 2.00000
37 -3.4060 2.00000
38 -3.4060 2.00000
39 -3.3976 2.00000
40 -3.3976 2.00000
41 -3.2863 2.00000
42 -3.2863 2.00000
43 -3.1876 2.00000
44 -3.1876 2.00000
45 -3.1876 2.00000
46 -3.1526 2.00000
47 -3.1526 2.00000
48 -2.9593 2.00000
49 -2.9593 2.00000
50 -2.8973 2.00000
51 -2.8973 2.00000
52 -2.7472 2.00000
53 -2.7472 2.00000
54 -2.4705 2.00000
55 -2.4705 2.00000
56 -2.4705 2.00000
57 -2.4705 2.00000
58 -2.4477 2.00000
59 -2.4477 2.00000
60 -2.4477 2.00000
61 -2.4385 2.00000
62 -2.4385 2.00000
63 -2.1374 2.00000
64 -2.1374 2.00000
65 -0.4910 2.00000
66 -0.4215 2.00000
67 -0.4215 2.00000
68 -0.4215 2.00000
69 -0.1004 2.00000
70 -0.1003 2.00000
71 -0.1003 2.00000
72 0.2129 2.00000
73 0.2129 2.00000
74 0.2132 2.00000
75 0.2132 2.00000
76 0.4131 2.00000
77 0.4131 2.00000
78 0.5288 2.00000
79 0.5288 2.00000
80 0.8400 2.00000
81 0.8400 2.00000
82 0.8400 2.00000
83 0.8400 2.00000
84 0.8671 2.00000
85 0.8671 2.00000
86 0.9846 2.00000
87 0.9846 2.00000
88 1.0487 2.00000
89 1.0487 2.00000
90 1.0487 2.00000
91 1.2202 2.00000
92 1.2202 2.00000
93 1.2664 2.00000
94 1.2664 2.00000
95 1.4985 2.00000
96 1.4986 2.00000
97 1.4986 2.00000
98 1.6185 2.00000
99 1.6185 2.00000
100 1.8418 2.00000
101 1.8418 2.00000
102 1.8418 2.00000
103 1.8418 2.00000
104 2.1944 2.00000
105 2.1944 2.00000
106 2.1944 2.00000
107 2.1944 2.00000
108 2.1949 2.00000
109 2.1949 2.00000
110 2.2995 2.00000
111 2.2995 2.00000
112 2.5403 2.00000
113 2.5403 2.00000
114 2.6483 2.00000
115 2.6483 2.00000
116 2.6483 2.00000
117 2.6483 2.00000
118 2.7826 2.00000
119 2.7826 2.00000
120 2.8123 2.00000
121 2.8123 2.00000
122 2.9639 2.00000
123 2.9639 2.00000
124 3.1626 2.00000
125 3.1626 2.00000
126 3.2008 2.00000
127 3.2008 2.00000
128 3.2009 2.00000
129 3.4651 2.00000
130 3.4651 2.00000
131 3.5092 2.00000
132 3.5093 2.00000
133 3.5108 2.00000
134 3.5108 2.00000
135 3.5716 2.00000
136 3.5716 2.00000
137 3.5716 2.00000
138 3.5716 2.00000
139 3.6098 2.00000
140 3.6098 2.00000
141 3.6337 2.00000
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--------------------------------------------------------------------------------------------------------
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
18.078 25.220 -0.000 0.002 0.000 -0.000 0.004 0.000
25.220 35.188 -0.000 0.003 0.000 -0.000 0.005 0.000
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0.000 0.000 -0.000 -0.000 7.678 -0.000 -0.000 14.315
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 1.6495: real time 1.6854
FORLOC: cpu time 0.0562: real time 0.0562
FORNL : cpu time 19.8641: real time 19.8799
STRESS: cpu time 53.6787: real time 53.8171
FORCOR: cpu time 0.1241: real time 0.1272
FORHAR: cpu time 0.0700: real time 0.0720
MIXING: cpu time 0.0050: real time 0.0050
OFIELD: cpu time 0.0005: real time 0.0028
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 -6080.53996 -6080.34975 -5997.67215 0.00000 0.00030 -0.00000
Hartree 674.06069 674.09143 711.71558 -0.00000 0.00002 0.00000
E(xc) -1819.48045 -1819.48188 -1818.01608 0.00000 -0.00000 -0.00000
Local -1292.74239 -1292.95685 -1402.90549 0.00000 -0.00030 -0.00000
n-local 2162.72550 2162.74560 2152.63628 -0.00000 0.00004 0.00000
augment -367.24126 -367.24621 -366.77399 0.00000 -0.00000 -0.00000
Kinetic 6013.90331 6013.87782 6012.66662 0.00000 -0.00005 -0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.87515 0.86987 1.84047 0.00000 0.00001 -0.00000
in kB 1.04963 1.04329 2.20739 0.00000 0.00001 -0.00000
external pressure = 1.43 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1335.86
direct lattice vectors reciprocal lattice vectors
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
length of vectors
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.215E-05 0.445E-03 -.445E+01 -.444E-14 -.128E-03 0.369E+01 0.155E-06 -.282E-03 0.700E+00 -.249E-05 -.277E-05 0.527E-05
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0.109E-05 0.134E-02 -.445E+01 -.382E-13 -.992E-03 0.370E+01 -.234E-06 -.384E-03 0.700E+00 -.954E-06 0.105E-05 0.796E-05
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-----------------------------------------------------------------------------------------------
-.133E-05 -.487E-04 -.977E+01 -.383E-13 0.301E-14 -.444E-13 0.508E-05 0.458E-04 0.977E+01 -.216E-05 0.171E-05 -.170E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.54402 0.89144 2.52712 -0.000000 0.000032 -0.054702
1.54402 4.45720 7.58202 0.000000 0.000027 -0.054709
0.00000 0.00000 10.10839 0.000000 -0.000363 -0.023548
0.00000 10.69730 5.05349 -0.000000 0.000334 -0.023629
0.00000 3.56577 2.52712 -0.000000 -0.000040 -0.054709
0.00000 1.78288 7.58202 -0.000000 0.000064 -0.054709
1.54402 2.67433 10.10839 -0.000000 -0.000266 -0.023527
1.54402 2.67433 5.05349 -0.000000 0.000234 -0.023652
1.54402 6.24010 2.52712 -0.000000 -0.000027 -0.054710
1.54402 9.80585 7.58202 0.000000 0.000073 -0.054707
0.00000 5.34865 10.10839 -0.000000 -0.000275 -0.023535
0.00000 5.34865 5.05349 -0.000000 0.000274 -0.023641
0.00000 8.91442 2.52712 -0.000000 -0.000080 -0.054709
0.00000 7.13153 7.58202 -0.000000 0.000026 -0.054702
1.54402 8.02298 10.10839 0.000000 -0.000264 -0.023533
1.54402 8.02298 5.05349 -0.000000 0.000266 -0.023644
4.63208 0.89144 2.52712 0.000000 0.000032 -0.054702
4.63208 4.45720 7.58202 -0.000000 0.000027 -0.054709
3.08805 0.00000 10.10839 -0.000000 -0.000363 -0.023548
3.08805 10.69730 5.05349 0.000000 0.000334 -0.023629
3.08805 3.56577 2.52712 0.000000 -0.000040 -0.054709
3.08805 1.78288 7.58202 0.000000 0.000064 -0.054710
4.63208 2.67433 10.10839 0.000000 -0.000266 -0.023527
4.63208 2.67433 5.05349 -0.000000 0.000234 -0.023652
4.63208 6.24010 2.52712 0.000000 -0.000027 -0.054710
4.63208 9.80585 7.58202 -0.000000 0.000073 -0.054707
3.08805 5.34865 10.10839 -0.000000 -0.000275 -0.023535
3.08805 5.34865 5.05349 -0.000000 0.000274 -0.023641
3.08805 8.91442 2.52712 0.000000 -0.000081 -0.054709
3.08805 7.13153 7.58202 -0.000000 0.000026 -0.054702
4.63208 8.02298 10.10839 -0.000000 -0.000264 -0.023533
4.63208 8.02298 5.05349 0.000000 0.000266 -0.023644
7.72012 0.89144 2.52712 -0.000000 0.000033 -0.054702
7.72012 4.45720 7.58202 -0.000000 0.000027 -0.054709
6.17610 0.00000 10.10839 -0.000000 -0.000363 -0.023548
6.17610 10.69730 5.05349 -0.000000 0.000334 -0.023629
6.17610 3.56577 2.52712 0.000000 -0.000040 -0.054709
6.17610 1.78288 7.58202 0.000000 0.000064 -0.054710
7.72012 2.67433 10.10839 -0.000000 -0.000266 -0.023527
7.72012 2.67433 5.05349 -0.000000 0.000234 -0.023652
7.72012 6.24010 2.52712 -0.000000 -0.000027 -0.054710
7.72012 9.80585 7.58202 0.000000 0.000073 -0.054707
6.17610 5.34865 10.10839 0.000000 -0.000275 -0.023534
6.17610 5.34865 5.05349 -0.000000 0.000274 -0.023641
6.17610 8.91442 2.52712 0.000000 -0.000081 -0.054709
6.17610 7.13153 7.58202 0.000000 0.000026 -0.054702
7.72012 8.02298 10.10839 -0.000000 -0.000264 -0.023533
7.72012 8.02298 5.05349 -0.000000 0.000266 -0.023644
10.80818 0.89144 2.52712 0.000000 0.000032 -0.054702
10.80818 4.45720 7.58202 -0.000000 0.000027 -0.054709
9.26415 0.00000 10.10839 0.000000 -0.000363 -0.023548
9.26415 10.69730 5.05349 -0.000000 0.000334 -0.023629
9.26415 3.56577 2.52712 -0.000000 -0.000040 -0.054709
9.26415 1.78288 7.58202 -0.000000 0.000064 -0.054710
10.80818 2.67433 10.10839 0.000000 -0.000266 -0.023527
10.80818 2.67433 5.05349 0.000000 0.000234 -0.023652
10.80818 6.24010 2.52712 0.000000 -0.000027 -0.054710
10.80818 9.80585 7.58202 -0.000000 0.000072 -0.054707
9.26415 5.34865 10.10839 0.000000 -0.000275 -0.023535
9.26415 5.34865 5.05349 0.000000 0.000274 -0.023641
9.26415 8.91442 2.52712 -0.000000 -0.000081 -0.054709
9.26415 7.13153 7.58202 -0.000000 0.000027 -0.054702
10.80818 8.02298 10.10839 -0.000000 -0.000264 -0.023533
10.80818 8.02298 5.05349 -0.000000 0.000266 -0.023644
1.54402 0.89146 4.44574 0.000000 -0.000328 -0.529260
1.54402 4.45719 9.50064 -0.000000 0.000371 -0.529302
0.00000 10.69730 1.87353 0.000000 0.000169 0.607537
0.00000 0.00000 6.92843 0.000000 -0.000204 0.607597
0.00000 3.56578 4.44574 0.000000 -0.000377 -0.529257
0.00000 1.78287 9.50064 0.000000 0.000397 -0.529300
1.54402 2.67433 1.87353 0.000000 0.000040 0.607560
1.54402 2.67433 6.92843 0.000000 -0.000078 0.607602
1.54402 6.24011 4.44574 -0.000000 -0.000373 -0.529255
1.54402 9.80584 9.50064 -0.000000 0.000396 -0.529298
0.00000 5.34865 1.87353 0.000000 0.000086 0.607553
0.00000 5.34865 6.92843 -0.000000 -0.000083 0.607596
0.00000 8.91443 4.44574 -0.000000 -0.000405 -0.529254
0.00000 7.13152 9.50064 -0.000000 0.000371 -0.529303
1.54402 8.02298 1.87353 0.000000 0.000078 0.607561
1.54402 8.02298 6.92843 0.000000 -0.000078 0.607590
4.63208 0.89146 4.44574 0.000000 -0.000328 -0.529260
4.63208 4.45719 9.50064 -0.000000 0.000371 -0.529302
3.08805 10.69730 1.87353 0.000000 0.000169 0.607537
3.08805 0.00000 6.92843 0.000000 -0.000204 0.607597
3.08805 3.56578 4.44574 0.000000 -0.000377 -0.529257
3.08805 1.78287 9.50064 -0.000000 0.000397 -0.529300
4.63208 2.67433 1.87353 0.000000 0.000040 0.607560
4.63208 2.67433 6.92843 0.000000 -0.000078 0.607602
4.63208 6.24011 4.44574 0.000000 -0.000373 -0.529255
4.63208 9.80584 9.50064 -0.000000 0.000396 -0.529298
3.08805 5.34865 1.87353 0.000000 0.000086 0.607553
3.08805 5.34865 6.92843 0.000000 -0.000083 0.607596
3.08805 8.91443 4.44574 0.000000 -0.000405 -0.529254
3.08805 7.13152 9.50064 0.000000 0.000371 -0.529303
4.63208 8.02298 1.87353 0.000000 0.000078 0.607561
4.63208 8.02298 6.92843 -0.000000 -0.000078 0.607590
7.72012 0.89146 4.44574 -0.000000 -0.000328 -0.529260
7.72012 4.45719 9.50064 0.000000 0.000371 -0.529302
6.17610 10.69730 1.87353 0.000000 0.000169 0.607537
6.17610 0.00000 6.92843 0.000000 -0.000204 0.607596
6.17610 3.56578 4.44574 0.000000 -0.000377 -0.529257
6.17610 1.78287 9.50064 -0.000000 0.000397 -0.529300
7.72012 2.67433 1.87353 0.000000 0.000040 0.607560
7.72012 2.67433 6.92843 0.000000 -0.000078 0.607602
7.72012 6.24011 4.44574 0.000000 -0.000373 -0.529255
7.72012 9.80584 9.50064 -0.000000 0.000396 -0.529298
6.17610 5.34865 1.87353 0.000000 0.000086 0.607553
6.17610 5.34865 6.92843 -0.000000 -0.000083 0.607596
6.17610 8.91443 4.44574 0.000000 -0.000405 -0.529254
6.17610 7.13152 9.50064 -0.000000 0.000371 -0.529303
7.72012 8.02298 1.87353 0.000000 0.000078 0.607561
7.72012 8.02298 6.92843 -0.000000 -0.000078 0.607590
10.80818 0.89146 4.44574 -0.000000 -0.000328 -0.529260
10.80818 4.45719 9.50064 -0.000000 0.000371 -0.529302
9.26415 10.69730 1.87353 0.000000 0.000169 0.607537
9.26415 0.00000 6.92843 -0.000000 -0.000204 0.607596
9.26415 3.56578 4.44574 -0.000000 -0.000377 -0.529257
9.26415 1.78287 9.50064 0.000000 0.000397 -0.529299
10.80818 2.67433 1.87353 0.000000 0.000040 0.607560
10.80818 2.67433 6.92843 -0.000000 -0.000078 0.607602
10.80818 6.24011 4.44574 0.000000 -0.000373 -0.529256
10.80818 9.80584 9.50064 0.000000 0.000396 -0.529298
9.26415 5.34865 1.87353 0.000000 0.000086 0.607553
9.26415 5.34865 6.92843 -0.000000 -0.000083 0.607596
9.26415 8.91443 4.44574 0.000000 -0.000404 -0.529255
9.26415 7.13152 9.50064 -0.000000 0.000371 -0.529303
10.80818 8.02298 1.87353 0.000000 0.000078 0.607561
10.80818 8.02298 6.92843 -0.000000 -0.000078 0.607590
-----------------------------------------------------------------------------------
total drift: 0.000002 -0.000001 -0.000871
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -963.90918042 eV
energy without entropy= -963.90918042 energy(sigma->0) = -963.90918042
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0884: real time 0.0884
--------------------------------------------------------------------------------------------------------
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
HAMIL1: cpu time 28.7979: real time 28.8755
LRDIAG: cpu time 1.7277: real time 1.7311
LRDIIS: cpu time 78.3958: real time 78.6072
--------------------------------------------
LOOP: cpu time 108.9217: real time 109.2141
free energy TOTEN = -2842.90071102 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
HAMIL1: cpu time 28.9865: real time 29.0554
LRDIAG: cpu time 1.6919: real time 1.6934
LRDIIS: cpu time 46.3088: real time 46.4964
--------------------------------------------
LOOP: cpu time 76.9873: real time 77.2452
free energy TOTEN = -1863.22155132 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
HAMIL1: cpu time 28.6579: real time 28.8082
LRDIAG: cpu time 1.6562: real time 1.6574
LRDIIS: cpu time 47.5191: real time 47.6238
--------------------------------------------
LOOP: cpu time 77.8332: real time 78.0893
free energy TOTEN = -1866.76760718 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
LRDIAG: cpu time 1.6143: real time 1.6153
LRDIIS: cpu time 49.7166: real time 49.7799
--------------------------------------------
LOOP: cpu time 51.3309: real time 51.3952
free energy TOTEN = -1867.01356986 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
LRDIAG: cpu time 1.6363: real time 1.7036
LRDIIS: cpu time 50.6311: real time 50.6920
--------------------------------------------
LOOP: cpu time 52.2674: real time 52.3955
free energy TOTEN = -1867.05133993 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
LRDIAG: cpu time 1.6526: real time 1.6539
LRDIIS: cpu time 53.3882: real time 53.5212
--------------------------------------------
LOOP: cpu time 55.0407: real time 55.1751
free energy TOTEN = -1867.04490269 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
LRDIAG: cpu time 1.6146: real time 1.6158
LRDIIS: cpu time 57.1834: real time 57.3399
--------------------------------------------
LOOP: cpu time 58.7980: real time 58.9559
free energy TOTEN = -1867.05810087 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
LRDIAG: cpu time 1.6588: real time 1.6609
LRDIIS: cpu time 59.1210: real time 59.2494
--------------------------------------------
LOOP: cpu time 60.7797: real time 60.9102
free energy TOTEN = -1867.04909717 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
LRDIAG: cpu time 1.6605: real time 1.6617
LRDIIS: cpu time 60.8151: real time 60.9390
--------------------------------------------
LOOP: cpu time 62.4756: real time 62.6008
free energy TOTEN = -1867.04358431 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
LRDIAG: cpu time 1.6583: real time 1.6599
LRDIIS: cpu time 61.3582: real time 61.4926
--------------------------------------------
LOOP: cpu time 63.0164: real time 63.1524
free energy TOTEN = -1867.04541604 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
HAMIL1: cpu time 28.8182: real time 28.9370
LRDIAG: cpu time 1.6795: real time 1.6806
LRDIIS: cpu time 77.8101: real time 77.9368
--------------------------------------------
LOOP: cpu time 108.3080: real time 108.5546
free energy TOTEN = -2784.99747577 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
HAMIL1: cpu time 28.8317: real time 28.8993
LRDIAG: cpu time 1.6859: real time 1.6870
LRDIIS: cpu time 46.0844: real time 46.1269
--------------------------------------------
LOOP: cpu time 76.6020: real time 76.7132
free energy TOTEN = -1861.29041562 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
HAMIL1: cpu time 28.8639: real time 28.8960
LRDIAG: cpu time 1.6142: real time 1.6154
LRDIIS: cpu time 47.8958: real time 48.0065
--------------------------------------------
LOOP: cpu time 78.3739: real time 78.5178
free energy TOTEN = -1864.91129513 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
LRDIAG: cpu time 1.6483: real time 1.6494
LRDIIS: cpu time 50.4861: real time 50.5526
--------------------------------------------
LOOP: cpu time 52.1343: real time 52.2020
free energy TOTEN = -1865.10559732 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
LRDIAG: cpu time 1.6591: real time 1.6602
LRDIIS: cpu time 51.1817: real time 51.3111
--------------------------------------------
LOOP: cpu time 52.8407: real time 52.9713
free energy TOTEN = -1865.12481815 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
LRDIAG: cpu time 1.6423: real time 1.6434
LRDIIS: cpu time 53.8857: real time 53.9820
--------------------------------------------
LOOP: cpu time 55.5280: real time 55.6254
free energy TOTEN = -1865.12919572 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
LRDIAG: cpu time 1.6153: real time 1.6164
LRDIIS: cpu time 56.8580: real time 56.9984
--------------------------------------------
LOOP: cpu time 58.4733: real time 58.6147
free energy TOTEN = -1865.12963961 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
LRDIAG: cpu time 1.6165: real time 1.6174
LRDIIS: cpu time 59.1841: real time 59.3662
--------------------------------------------
LOOP: cpu time 60.8006: real time 60.9836
free energy TOTEN = -1865.12863999 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
LRDIAG: cpu time 1.6148: real time 1.6158
LRDIIS: cpu time 60.7481: real time 60.9896
--------------------------------------------
LOOP: cpu time 62.3629: real time 62.6054
free energy TOTEN = -1865.12924895 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
LRDIAG: cpu time 1.6161: real time 1.6180
LRDIIS: cpu time 62.2719: real time 62.4019
--------------------------------------------
LOOP: cpu time 63.8880: real time 64.0199
free energy TOTEN = -1865.12828786 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
HAMIL1: cpu time 29.0368: real time 29.0633
LRDIAG: cpu time 1.7255: real time 1.7269
LRDIIS: cpu time 78.4450: real time 78.6456
--------------------------------------------
LOOP: cpu time 109.2076: real time 109.4410
free energy TOTEN = -2769.97223024 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
HAMIL1: cpu time 28.9852: real time 29.0678
LRDIAG: cpu time 1.6917: real time 1.7018
LRDIIS: cpu time 45.7547: real time 45.8652
--------------------------------------------
LOOP: cpu time 76.4316: real time 76.6297
free energy TOTEN = -1859.57495904 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
HAMIL1: cpu time 28.7688: real time 28.8150
LRDIAG: cpu time 1.6515: real time 1.6525
LRDIIS: cpu time 48.1261: real time 48.2096
--------------------------------------------
LOOP: cpu time 78.5465: real time 78.6771
free energy TOTEN = -1861.69123668 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
LRDIAG: cpu time 1.6148: real time 1.6168
LRDIIS: cpu time 50.2030: real time 50.2521
--------------------------------------------
LOOP: cpu time 51.8177: real time 51.8689
free energy TOTEN = -1861.90889285 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
LRDIAG: cpu time 1.6112: real time 1.6122
LRDIIS: cpu time 51.1337: real time 51.2657
--------------------------------------------
LOOP: cpu time 52.7448: real time 52.8779
free energy TOTEN = -1861.93359668 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
LRDIAG: cpu time 1.6497: real time 1.6516
LRDIIS: cpu time 52.8355: real time 52.9607
--------------------------------------------
LOOP: cpu time 54.4852: real time 54.6123
free energy TOTEN = -1861.93311252 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
LRDIAG: cpu time 1.6126: real time 1.6141
LRDIIS: cpu time 56.4664: real time 56.5756
--------------------------------------------
LOOP: cpu time 58.0790: real time 58.1897
free energy TOTEN = -1861.98959557 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
LRDIAG: cpu time 1.6549: real time 1.6567
LRDIIS: cpu time 58.8283: real time 59.0111
--------------------------------------------
LOOP: cpu time 60.4832: real time 60.6678
free energy TOTEN = -1861.93954118 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
LRDIAG: cpu time 1.6126: real time 1.6143
LRDIIS: cpu time 60.0541: real time 60.1889
--------------------------------------------
LOOP: cpu time 61.6668: real time 61.8115
free energy TOTEN = -1862.03063891 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
LRDIAG: cpu time 1.6110: real time 1.6288
LRDIIS: cpu time 61.3917: real time 61.6557
--------------------------------------------
LOOP: cpu time 63.0026: real time 63.2762
free energy TOTEN = -1861.85652109 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
POT+DIJ: cpu time 0.1779: real time 0.1825
HAMIL1: cpu time 16.7015: real time 16.7377
LRDIAG: cpu time 1.6248: real time 1.6259
LRDIIS: cpu time 55.6805: real time 55.7305
LRDIAG: cpu time 1.6903: real time 1.7192
--------------------------------------------
LOOP: cpu time 75.8759: real time 75.9979
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 = -22.49705255
---------------------------------------------------
free energy TOTEN = -22.49705255 eV
energy without entropy = -22.49705255
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 0.1760: real time 0.1760
HAMIL1: cpu time 16.7366: real time 16.7495
LRDIAG: cpu time 1.6188: real time 1.6199
LRDIIS: cpu time 45.5699: real time 45.6429
LRDIAG: cpu time 1.6882: real time 1.6892
--------------------------------------------
LOOP: cpu time 65.7900: real time 65.8779
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 = -23.08792142
---------------------------------------------------
free energy TOTEN = -23.08792142 eV
energy without entropy = -23.08792142
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 0.1756: real time 0.1758
HAMIL1: cpu time 16.8174: real time 16.8384
LRDIAG: cpu time 1.6616: real time 1.6627
LRDIIS: cpu time 47.1722: real time 47.2486
LRDIAG: cpu time 1.6176: real time 1.6187
--------------------------------------------
LOOP: cpu time 67.4448: real time 67.5446
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 = -23.09607205
---------------------------------------------------
free energy TOTEN = -23.09607205 eV
energy without entropy = -23.09607205
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 0.1781: real time 0.1784
HAMIL1: cpu time 16.6160: real time 16.7383
LRDIAG: cpu time 1.6197: real time 1.6216
LRDIIS: cpu time 48.6461: real time 48.6913
LRDIAG: cpu time 1.6595: real time 1.6606
--------------------------------------------
LOOP: cpu time 68.7200: real time 68.8907
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 = -23.09638542
---------------------------------------------------
free energy TOTEN = -23.09638542 eV
energy without entropy = -23.09638542
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 0.1755: real time 0.1760
HAMIL1: cpu time 16.6840: real time 16.7163
LRDIAG: cpu time 1.6163: real time 1.6170
LRDIIS: cpu time 48.7630: real time 48.8758
LRDIAG: cpu time 1.6170: real time 1.6187
--------------------------------------------
LOOP: cpu time 68.8563: real time 69.0042
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 = -23.09640295
---------------------------------------------------
free energy TOTEN = -23.09640295 eV
energy without entropy = -23.09640295
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 0.1762: real time 0.1764
HAMIL1: cpu time 16.7201: real time 16.7330
LRDIAG: cpu time 1.6601: real time 1.6612
LRDIIS: cpu time 50.5845: real time 50.6720
LRDIAG: cpu time 1.6148: real time 1.6156
--------------------------------------------
LOOP: cpu time 70.7562: real time 70.8587
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 = -23.09640435
---------------------------------------------------
free energy TOTEN = -23.09640435 eV
energy without entropy = -23.09640435
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 0.1766: real time 0.1770
HAMIL1: cpu time 16.6890: real time 16.7020
LRDIAG: cpu time 1.6384: real time 1.6426
LRDIIS: cpu time 52.6784: real time 52.8007
LRDIAG: cpu time 1.6151: real time 1.6160
--------------------------------------------
LOOP: cpu time 72.7980: real time 72.9387
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 = -23.09640447
---------------------------------------------------
free energy TOTEN = -23.09640447 eV
energy without entropy = -23.09640447
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 0.1763: real time 0.1765
HAMIL1: cpu time 16.7141: real time 16.7648
LRDIAG: cpu time 1.6649: real time 1.6668
LRDIIS: cpu time 53.7819: real time 53.9172
LRDIAG: cpu time 1.6143: real time 1.6153
--------------------------------------------
LOOP: cpu time 73.9521: real time 74.1412
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 = -23.09640444
---------------------------------------------------
free energy TOTEN = -23.09640444 eV
energy without entropy = -23.09640444
----------------------------------------- Iteration 1( 9) ---------------------------------------
POT+DIJ: cpu time 0.1759: real time 0.1762
HAMIL1: cpu time 16.8024: real time 16.8195
LRDIAG: cpu time 1.6167: real time 1.6180
LRDIIS: cpu time 54.6163: real time 54.7358
LRDIAG: cpu time 1.6167: real time 1.6176
--------------------------------------------
LOOP: cpu time 74.8285: real time 74.9676
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 = -23.09640440
---------------------------------------------------
free energy TOTEN = -23.09640440 eV
energy without entropy = -23.09640440
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 46.193 -0.000 0.000
dielectric tensor component 1 : 7.257 -0.000 0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 0.1847: real time 0.1848
HAMIL1: cpu time 16.4407: real time 16.4566
LRDIAG: cpu time 1.6656: real time 1.6678
LRDIIS: cpu time 56.1224: real time 56.2005
LRDIAG: cpu time 1.6852: real time 1.6858
--------------------------------------------
LOOP: cpu time 76.0992: real time 76.1964
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 = -22.48980004
---------------------------------------------------
free energy TOTEN = -22.48980004 eV
energy without entropy = -22.48980004
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 0.1760: real time 0.1767
HAMIL1: cpu time 16.4480: real time 16.4601
LRDIAG: cpu time 1.6596: real time 1.6614
LRDIIS: cpu time 45.4169: real time 45.5158
LRDIAG: cpu time 1.7209: real time 1.7226
--------------------------------------------
LOOP: cpu time 65.4219: real time 65.5372
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 = -23.07425558
---------------------------------------------------
free energy TOTEN = -23.07425558 eV
energy without entropy = -23.07425558
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 0.1760: real time 0.1762
HAMIL1: cpu time 16.4876: real time 16.5371
LRDIAG: cpu time 1.6153: real time 1.6165
LRDIIS: cpu time 47.3559: real time 47.4439
LRDIAG: cpu time 1.6229: real time 1.6241
--------------------------------------------
LOOP: cpu time 67.2582: real time 67.3983
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 = -23.08229278
---------------------------------------------------
free energy TOTEN = -23.08229278 eV
energy without entropy = -23.08229278
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 0.1759: real time 0.1762
HAMIL1: cpu time 16.3855: real time 16.5109
LRDIAG: cpu time 1.6232: real time 1.6241
LRDIIS: cpu time 48.2539: real time 48.3078
LRDIAG: cpu time 1.6152: real time 1.6171
--------------------------------------------
LOOP: cpu time 68.0543: real time 68.2368
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 = -23.08260057
---------------------------------------------------
free energy TOTEN = -23.08260057 eV
energy without entropy = -23.08260057
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 0.1761: real time 0.1764
HAMIL1: cpu time 16.4803: real time 16.4999
LRDIAG: cpu time 1.6733: real time 1.6776
LRDIIS: cpu time 48.3458: real time 48.4915
LRDIAG: cpu time 1.6139: real time 1.6149
--------------------------------------------
LOOP: cpu time 68.2900: real time 68.4608
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 = -23.08261809
---------------------------------------------------
free energy TOTEN = -23.08261809 eV
energy without entropy = -23.08261809
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 0.1771: real time 0.1774
HAMIL1: cpu time 16.4392: real time 16.4923
LRDIAG: cpu time 1.6170: real time 1.6179
LRDIIS: cpu time 50.1353: real time 50.2137
LRDIAG: cpu time 1.6311: real time 1.6380
--------------------------------------------
LOOP: cpu time 70.0003: real time 70.1401
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 = -23.08261947
---------------------------------------------------
free energy TOTEN = -23.08261947 eV
energy without entropy = -23.08261947
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 0.1760: real time 0.1761
HAMIL1: cpu time 16.4833: real time 16.5047
LRDIAG: cpu time 1.6506: real time 1.6516
LRDIIS: cpu time 52.2853: real time 52.3369
LRDIAG: cpu time 1.6130: real time 1.6147
--------------------------------------------
LOOP: cpu time 72.2088: real time 72.2850
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 = -23.08261959
---------------------------------------------------
free energy TOTEN = -23.08261959 eV
energy without entropy = -23.08261959
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 0.1757: real time 0.1760
HAMIL1: cpu time 16.5127: real time 16.5245
LRDIAG: cpu time 1.6637: real time 1.6649
LRDIIS: cpu time 53.6558: real time 53.8095
LRDIAG: cpu time 1.6122: real time 1.6142
--------------------------------------------
LOOP: cpu time 73.6206: real time 73.7896
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 = -23.08261955
---------------------------------------------------
free energy TOTEN = -23.08261955 eV
energy without entropy = -23.08261955
----------------------------------------- Iteration 2( 9) ---------------------------------------
POT+DIJ: cpu time 0.1758: real time 0.1758
HAMIL1: cpu time 16.4745: real time 16.4942
LRDIAG: cpu time 1.6193: real time 1.6198
LRDIIS: cpu time 54.3102: real time 54.3779
LRDIAG: cpu time 1.6226: real time 1.6457
--------------------------------------------
LOOP: cpu time 74.2029: real time 74.3143
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 = -23.08261943
---------------------------------------------------
free energy TOTEN = -23.08261943 eV
energy without entropy = -23.08261943
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : -0.000 46.165 0.000
dielectric tensor component 2 : -0.000 7.253 0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 0.1831: real time 0.1837
HAMIL1: cpu time 16.4449: real time 16.4564
LRDIAG: cpu time 1.6707: real time 1.6716
LRDIIS: cpu time 56.6662: real time 56.7855
LRDIAG: cpu time 1.6857: real time 1.6864
--------------------------------------------
LOOP: cpu time 76.6511: real time 76.7841
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 = -23.44108213
---------------------------------------------------
free energy TOTEN = -23.44108213 eV
energy without entropy = -23.44108213
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 0.1751: real time 0.1756
HAMIL1: cpu time 16.3710: real time 16.4300
LRDIAG: cpu time 1.6522: real time 1.6545
LRDIIS: cpu time 46.7300: real time 46.7860
LRDIAG: cpu time 1.6818: real time 1.6828
--------------------------------------------
LOOP: cpu time 66.6106: real time 66.7294
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 = -24.15822392
---------------------------------------------------
free energy TOTEN = -24.15822392 eV
energy without entropy = -24.15822392
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 0.1758: real time 0.1761
HAMIL1: cpu time 16.3384: real time 16.4692
LRDIAG: cpu time 1.6182: real time 1.6195
LRDIIS: cpu time 47.2956: real time 47.3878
LRDIAG: cpu time 1.6158: real time 1.6174
--------------------------------------------
LOOP: cpu time 67.0442: real time 67.2706
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 = -24.16784996
---------------------------------------------------
free energy TOTEN = -24.16784996 eV
energy without entropy = -24.16784996
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 0.1754: real time 0.1757
HAMIL1: cpu time 16.4235: real time 16.4348
LRDIAG: cpu time 1.6608: real time 1.6617
LRDIIS: cpu time 48.3337: real time 48.4515
LRDIAG: cpu time 1.6145: real time 1.6155
--------------------------------------------
LOOP: cpu time 68.2084: real time 68.3397
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 = -24.16818401
---------------------------------------------------
free energy TOTEN = -24.16818401 eV
energy without entropy = -24.16818401
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 0.1754: real time 0.1757
HAMIL1: cpu time 16.4329: real time 16.4444
LRDIAG: cpu time 1.6587: real time 1.6635
LRDIIS: cpu time 48.6173: real time 48.7712
LRDIAG: cpu time 1.6468: real time 1.6486
--------------------------------------------
LOOP: cpu time 68.5316: real time 68.7040
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 = -24.16820271
---------------------------------------------------
free energy TOTEN = -24.16820271 eV
energy without entropy = -24.16820271
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 0.1750: real time 0.1756
HAMIL1: cpu time 16.4388: real time 16.4779
LRDIAG: cpu time 1.6177: real time 1.6197
LRDIIS: cpu time 50.4445: real time 50.6133
LRDIAG: cpu time 1.6176: real time 1.6189
--------------------------------------------
LOOP: cpu time 70.2941: real time 70.5060
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 = -24.16820405
---------------------------------------------------
free energy TOTEN = -24.16820405 eV
energy without entropy = -24.16820405
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 0.2065: real time 0.2120
HAMIL1: cpu time 16.4588: real time 16.4727
LRDIAG: cpu time 1.6159: real time 1.6177
LRDIIS: cpu time 52.3225: real time 52.4155
LRDIAG: cpu time 1.6159: real time 1.6169
--------------------------------------------
LOOP: cpu time 72.2201: real time 72.3354
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 = -24.16820413
---------------------------------------------------
free energy TOTEN = -24.16820413 eV
energy without entropy = -24.16820413
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 0.1765: real time 0.1765
HAMIL1: cpu time 16.4057: real time 16.4261
LRDIAG: cpu time 1.6999: real time 1.7058
LRDIIS: cpu time 53.8658: real time 53.9246
LRDIAG: cpu time 1.6592: real time 1.6602
--------------------------------------------
LOOP: cpu time 73.8077: real time 73.8942
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 = -24.16820412
---------------------------------------------------
free energy TOTEN = -24.16820412 eV
energy without entropy = -24.16820412
----------------------------------------- Iteration 3( 9) ---------------------------------------
POT+DIJ: cpu time 0.1754: real time 0.1757
HAMIL1: cpu time 16.4446: real time 16.4648
LRDIAG: cpu time 1.6172: real time 1.6178
LRDIIS: cpu time 54.2478: real time 54.3793
LRDIAG: cpu time 1.6146: real time 1.6159
--------------------------------------------
LOOP: cpu time 74.1001: real time 74.2540
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 = -24.16820442
---------------------------------------------------
free energy TOTEN = -24.16820442 eV
energy without entropy = -24.16820442
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.000 -0.000 48.336
dielectric tensor component 3 : 0.000 -0.000 7.548
--------------------------------------------------------------------------------------------------------
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
------------------------------------------------------
7.257192 -0.000010 0.000001
-0.000008 7.253455 -0.000012
0.000006 0.000008 7.547514
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
POT+DIJ: cpu time 0.1826: real time 0.1830
HAMIL1: cpu time 16.4687: real time 16.4841
LRDIAG: cpu time 1.6322: real time 1.6333
LRDIIS: cpu time 55.3852: real time 55.5600
LRDIAG: cpu time 1.6843: real time 1.6855
--------------------------------------------
LOOP: cpu time 75.3536: real time 75.5464
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 = -22.49705255
---------------------------------------------------
free energy TOTEN = -22.49705255 eV
energy without entropy = -22.49705255
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 0.1755: real time 0.1759
HAMIL1: cpu time 16.3935: real time 16.4207
LRDIAG: cpu time 1.6181: real time 1.6187
LRDIIS: cpu time 45.6064: real time 45.7804
LRDIAG: cpu time 1.7286: real time 1.7305
MIXING: cpu time 0.0028: real time 0.0027
--------------------------------------------
LOOP: cpu time 68.6957: real time 68.9023
Broyden mixing:
rms(total) = 0.69635E+00 rms(broyden)= 0.69624E+00
rms(prec ) = 0.82058E+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 = -23.08792142
---------------------------------------------------
free energy TOTEN = -23.08792142 eV
energy without entropy = -23.08792142
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 0.1747: real time 0.1747
HAMIL1: cpu time 16.3494: real time 16.3693
LRDIAG: cpu time 1.6263: real time 1.6272
LRDIIS: cpu time 47.1452: real time 47.2415
LRDIAG: cpu time 1.6179: real time 1.6188
MIXING: cpu time 0.0027: real time 0.0027
--------------------------------------------
LOOP: cpu time 70.1121: real time 70.2322
Broyden mixing:
rms(total) = 0.41135E+00 rms(broyden)= 0.41134E+00
rms(prec ) = 0.47844E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3595
2.3595
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43804936
-V(xc)+E(xc) XCENC = 0.25254995
PAW double counting = 1.95266161 -1.95049960
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.25608864
---------------------------------------------------
free energy TOTEN = -22.43942604 eV
energy without entropy = -22.43942604
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 0.1885: real time 0.1972
HAMIL1: cpu time 16.3385: real time 16.4394
LRDIAG: cpu time 1.6599: real time 1.6608
LRDIIS: cpu time 47.5532: real time 47.6183
LRDIAG: cpu time 1.6168: real time 1.6175
MIXING: cpu time 0.0028: real time 0.0028
--------------------------------------------
LOOP: cpu time 70.5326: real time 70.7226
Broyden mixing:
rms(total) = 0.64022E-01 rms(broyden)= 0.64020E-01
rms(prec ) = 0.72731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2131
2.0487 2.3776
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.32890054
-V(xc)+E(xc) XCENC = 1.41861940
PAW double counting = 10.45906608 -10.44570697
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.45190162
---------------------------------------------------
free energy TOTEN = -22.34882364 eV
energy without entropy = -22.34882364
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 0.1745: real time 0.1745
HAMIL1: cpu time 16.2990: real time 16.3557
LRDIAG: cpu time 1.6249: real time 1.6257
LRDIIS: cpu time 47.5713: real time 47.7157
LRDIAG: cpu time 1.6143: real time 1.6157
MIXING: cpu time 0.0027: real time 0.0027
--------------------------------------------
LOOP: cpu time 70.4671: real time 70.6729
Broyden mixing:
rms(total) = 0.78631E-02 rms(broyden)= 0.78621E-02
rms(prec ) = 0.85678E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0306
1.5335 2.4647 2.0936
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40538232
-V(xc)+E(xc) XCENC = 1.54956927
PAW double counting = 10.36754157 -10.35202746
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54381053
---------------------------------------------------
free energy TOTEN = -22.38410947 eV
energy without entropy = -22.38410947
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 0.1741: real time 0.1741
HAMIL1: cpu time 16.4579: real time 16.4693
LRDIAG: cpu time 1.6249: real time 1.6262
LRDIIS: cpu time 49.5544: real time 49.6476
LRDIAG: cpu time 1.6128: real time 1.6141
MIXING: cpu time 0.0028: real time 0.0028
--------------------------------------------
LOOP: cpu time 72.5965: real time 72.7078
Broyden mixing:
rms(total) = 0.37139E-02 rms(broyden)= 0.37136E-02
rms(prec ) = 0.39870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1167
1.0592 3.0384 1.8664 2.5029
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41812164
-V(xc)+E(xc) XCENC = 1.56333640
PAW double counting = 10.14850913 -10.13306126
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54988722
---------------------------------------------------
free energy TOTEN = -22.38922459 eV
energy without entropy = -22.38922459
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 0.1745: real time 0.1749
HAMIL1: cpu time 16.3186: real time 16.3490
LRDIAG: cpu time 1.6268: real time 1.6281
LRDIIS: cpu time 48.7796: real time 48.8664
LRDIAG: cpu time 1.6185: real time 1.6196
MIXING: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 71.7084: real time 71.8714
Broyden mixing:
rms(total) = 0.68114E-03 rms(broyden)= 0.68101E-03
rms(prec ) = 0.79102E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8682
2.8464 2.4384 1.9564 1.1826 0.9174
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42199363
-V(xc)+E(xc) XCENC = 1.56990329
PAW double counting = 9.94417088 -9.92883292
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55590648
---------------------------------------------------
free energy TOTEN = -22.39265886 eV
energy without entropy = -22.39265886
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 0.1743: real time 0.1744
HAMIL1: cpu time 16.3922: real time 16.4043
LRDIAG: cpu time 1.6268: real time 1.6279
LRDIIS: cpu time 50.5613: real time 50.6817
LRDIAG: cpu time 1.6208: real time 1.6217
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 73.5850: real time 73.7225
Broyden mixing:
rms(total) = 0.20324E-03 rms(broyden)= 0.20320E-03
rms(prec ) = 0.23683E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9023
2.9073 2.4561 2.1028 1.9895 0.9791 0.9791
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42444504
-V(xc)+E(xc) XCENC = 1.57062669
PAW double counting = 9.96983387 -9.95448301
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55405652
---------------------------------------------------
free energy TOTEN = -22.39252400 eV
energy without entropy = -22.39252400
----------------------------------------- Iteration 1( 9) ---------------------------------------
POT+DIJ: cpu time 0.1754: real time 0.1756
HAMIL1: cpu time 16.2850: real time 16.4308
LRDIAG: cpu time 1.6255: real time 1.6273
LRDIIS: cpu time 51.5195: real time 51.5835
LRDIAG: cpu time 1.6572: real time 1.6584
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 74.5196: real time 74.7345
Broyden mixing:
rms(total) = 0.43653E-04 rms(broyden)= 0.43641E-04
rms(prec ) = 0.50706E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8259
2.8868 2.5031 2.3237 1.8929 1.2240 1.0222 0.9284
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42397567
-V(xc)+E(xc) XCENC = 1.57057136
PAW double counting = 9.97153830 -9.95617759
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55454484
---------------------------------------------------
free energy TOTEN = -22.39258843 eV
energy without entropy = -22.39258843
----------------------------------------- Iteration 1( 10) ---------------------------------------
POT+DIJ: cpu time 0.1741: real time 0.1741
HAMIL1: cpu time 16.3529: real time 16.3836
LRDIAG: cpu time 1.6237: real time 1.6250
LRDIIS: cpu time 53.7819: real time 53.8927
LRDIAG: cpu time 1.6604: real time 1.6613
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 76.8111: real time 76.9574
Broyden mixing:
rms(total) = 0.19991E-04 rms(broyden)= 0.19989E-04
rms(prec ) = 0.21876E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8763
2.9445 2.7014 2.4494 2.1518 1.8565 1.0037 0.9514 0.9514
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42400525
-V(xc)+E(xc) XCENC = 1.57055363
PAW double counting = 9.97147428 -9.95611474
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55449752
---------------------------------------------------
free energy TOTEN = -22.39258959 eV
energy without entropy = -22.39258959
----------------------------------------- Iteration 1( 11) ---------------------------------------
POT+DIJ: cpu time 0.1746: real time 0.1748
HAMIL1: cpu time 16.4407: real time 16.4943
LRDIAG: cpu time 1.6325: real time 1.6333
LRDIIS: cpu time 55.9219: real time 56.0635
LRDIAG: cpu time 1.6260: real time 1.6339
MIXING: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 78.9842: real time 79.1905
Broyden mixing:
rms(total) = 0.77335E-05 rms(broyden)= 0.77328E-05
rms(prec ) = 0.93414E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7810
2.9302 2.7305 2.4423 2.1901 1.9021 1.0272 1.0272 0.9587 0.8210
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42398541
-V(xc)+E(xc) XCENC = 1.57055979
PAW double counting = 9.97248088 -9.95712008
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55452780
---------------------------------------------------
free energy TOTEN = -22.39259262 eV
energy without entropy = -22.39259262
----------------------------------------- Iteration 1( 12) ---------------------------------------
POT+DIJ: cpu time 0.1744: real time 0.1747
HAMIL1: cpu time 16.4450: real time 16.4615
LRDIAG: cpu time 1.6241: real time 1.6248
LRDIIS: cpu time 59.1528: real time 59.2794
LRDIAG: cpu time 1.6161: real time 1.6167
MIXING: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 82.2028: real time 82.3499
Broyden mixing:
rms(total) = 0.15549E-05 rms(broyden)= 0.15545E-05
rms(prec ) = 0.17584E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7245
2.9482 2.7221 2.4358 2.1820 1.8838 1.2128 1.1210 0.9401 0.8996 0.8996
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42399480
-V(xc)+E(xc) XCENC = 1.57055981
PAW double counting = 9.97243416 -9.95707362
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55451788
---------------------------------------------------
free energy TOTEN = -22.39259233 eV
energy without entropy = -22.39259233
----------------------------------------- Iteration 1( 13) ---------------------------------------
POT+DIJ: cpu time 0.1741: real time 0.1746
HAMIL1: cpu time 16.3664: real time 16.4232
LRDIAG: cpu time 1.6224: real time 1.6234
LRDIIS: cpu time 60.3933: real time 60.5356
LRDIAG: cpu time 1.6439: real time 1.6454
MIXING: cpu time 0.0035: real time 0.0035
--------------------------------------------
LOOP: cpu time 83.3899: real time 83.5948
Broyden mixing:
rms(total) = 0.13229E-05 rms(broyden)= 0.13228E-05
rms(prec ) = 0.15537E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7091
2.9715 2.7322 2.4349 2.2448 1.8684 1.8684 1.0867 0.9695 0.9695 0.9484
0.7062
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42399592
-V(xc)+E(xc) XCENC = 1.57056044
PAW double counting = 9.97242757 -9.95706705
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55451750
---------------------------------------------------
free energy TOTEN = -22.39259246 eV
energy without entropy = -22.39259246
----------------------------------------- Iteration 1( 14) ---------------------------------------
POT+DIJ: cpu time 0.1750: real time 0.1752
HAMIL1: cpu time 16.4014: real time 16.4196
LRDIAG: cpu time 1.6283: real time 1.6291
LRDIIS: cpu time 62.1098: real time 62.2080
LRDIAG: cpu time 1.6161: real time 1.6168
MIXING: cpu time 0.0038: real time 0.0038
--------------------------------------------
LOOP: cpu time 85.1197: real time 85.2402
Broyden mixing:
rms(total) = 0.51965E-06 rms(broyden)= 0.51946E-06
rms(prec ) = 0.60050E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6673
2.9831 2.7662 2.4125 2.4125 1.9749 1.9749 1.0323 1.0118 1.0118 0.9537
0.7368 0.7368
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42399758
-V(xc)+E(xc) XCENC = 1.57056077
PAW double counting = 9.97243149 -9.95707101
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55451613
---------------------------------------------------
free energy TOTEN = -22.39259246 eV
energy without entropy = -22.39259246
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 44.388 -0.000 0.000
dielectric tensor component 1 : 7.013 -0.000 0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0562: real time 0.0563
FORNL : cpu time 19.7805: real time 19.9053
STRESS: cpu time 53.4602: real time 53.5837
FORCOR: cpu time 0.1223: real time 0.1223
OFIELD: cpu time 0.0007: real time 0.0007
FORLOC: cpu time 0.0556: real time 0.0556
FORNL : cpu time 19.8541: real time 19.8652
STRESS: cpu time 53.5015: real time 53.6370
FORCOR: cpu time 0.1222: real time 0.1222
OFIELD: cpu time 0.0007: real time 0.0007
FORNLD: cpu time 49.7255: real time 49.7750
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
-0.00112 0.00037 48.62063 ( -0.00002 0.00001 1.91575)
0.00039 0.00058 -0.00013 ( 0.00001 -0.00002 -0.00000)
48.62068 0.00004 0.00042 ( 1.91575 -0.00000 -0.00002)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.00001 0.00000 0.58314
0.00000 0.00001 -0.00000
0.58314 0.00000 0.00001
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.89144 2.52712 2.66052 0.00001 0.00000 ( 0.21276 4.00000)
1.54402 4.45720 7.58202 2.66053 0.00000 0.00000 ( 0.21276 4.00000)
0.00000 0.00000 10.10839 2.68412 -0.00000 0.00001 ( 0.21291 4.00000)
0.00000 10.69730 5.05349 2.68411 0.00000 -0.00000 ( 0.21291 4.00000)
0.00000 3.56577 2.52712 2.66053 0.00000 -0.00000 ( 0.21276 4.00000)
0.00000 1.78288 7.58202 2.66051 0.00002 -0.00001 ( 0.21276 4.00000)
1.54402 2.67433 10.10839 2.68414 -0.00000 0.00001 ( 0.21291 4.00000)
1.54402 2.67433 5.05349 2.68412 0.00000 -0.00000 ( 0.21291 4.00000)
1.54402 6.24010 2.52712 2.66052 -0.00000 0.00002 ( 0.21276 4.00000)
1.54402 9.80585 7.58202 2.66050 0.00001 0.00001 ( 0.21276 4.00000)
0.00000 5.34865 10.10839 2.68411 -0.00000 0.00000 ( 0.21291 4.00000)
0.00000 5.34865 5.05349 2.68413 0.00001 0.00000 ( 0.21291 4.00000)
0.00000 8.91442 2.52712 2.66051 -0.00000 0.00001 ( 0.21276 4.00000)
0.00000 7.13153 7.58202 2.66051 -0.00001 -0.00002 ( 0.21276 4.00000)
1.54402 8.02298 10.10839 2.68414 0.00000 -0.00001 ( 0.21291 4.00000)
1.54402 8.02298 5.05349 2.68412 -0.00000 0.00001 ( 0.21291 4.00000)
4.63208 0.89144 2.52712 2.66054 0.00000 -0.00000 ( 0.21276 4.00000)
4.63208 4.45720 7.58202 2.66050 -0.00000 0.00000 ( 0.21276 4.00000)
3.08805 0.00000 10.10839 2.68412 0.00002 0.00001 ( 0.21291 4.00000)
3.08805 10.69730 5.05349 2.68413 -0.00001 0.00000 ( 0.21291 4.00000)
3.08805 3.56577 2.52712 2.66051 0.00001 0.00002 ( 0.21276 4.00000)
3.08805 1.78288 7.58202 2.66051 0.00001 -0.00001 ( 0.21276 4.00000)
4.63208 2.67433 10.10839 2.68412 -0.00000 0.00003 ( 0.21291 4.00000)
4.63208 2.67433 5.05349 2.68412 -0.00000 -0.00000 ( 0.21291 4.00000)
4.63208 6.24010 2.52712 2.66052 -0.00001 0.00000 ( 0.21276 4.00000)
4.63208 9.80585 7.58202 2.66052 0.00001 -0.00001 ( 0.21276 4.00000)
3.08805 5.34865 10.10839 2.68412 0.00001 0.00000 ( 0.21291 4.00000)
3.08805 5.34865 5.05349 2.68411 0.00001 0.00000 ( 0.21291 4.00000)
3.08805 8.91442 2.52712 2.66052 -0.00001 0.00001 ( 0.21276 4.00000)
3.08805 7.13153 7.58202 2.66051 -0.00001 -0.00001 ( 0.21276 4.00000)
4.63208 8.02298 10.10839 2.68412 -0.00002 0.00000 ( 0.21291 4.00000)
4.63208 8.02298 5.05349 2.68412 0.00001 -0.00001 ( 0.21291 4.00000)
7.72012 0.89144 2.52712 2.66052 -0.00000 0.00000 ( 0.21276 4.00000)
7.72012 4.45720 7.58202 2.66051 0.00002 0.00001 ( 0.21276 4.00000)
6.17610 0.00000 10.10839 2.68414 -0.00001 0.00001 ( 0.21291 4.00000)
6.17610 10.69730 5.05349 2.68413 -0.00000 0.00000 ( 0.21291 4.00000)
6.17610 3.56577 2.52712 2.66053 -0.00000 -0.00001 ( 0.21276 4.00000)
6.17610 1.78288 7.58202 2.66052 -0.00001 -0.00000 ( 0.21276 4.00000)
7.72012 2.67433 10.10839 2.68413 0.00001 0.00001 ( 0.21291 4.00000)
7.72012 2.67433 5.05349 2.68411 0.00000 -0.00002 ( 0.21291 4.00000)
7.72012 6.24010 2.52712 2.66052 0.00001 -0.00000 ( 0.21276 4.00000)
7.72012 9.80585 7.58202 2.66051 -0.00000 0.00001 ( 0.21276 4.00000)
6.17610 5.34865 10.10839 2.68413 0.00001 0.00000 ( 0.21291 4.00000)
6.17610 5.34865 5.05349 2.68410 -0.00000 -0.00001 ( 0.21291 4.00000)
6.17610 8.91442 2.52712 2.66053 0.00001 -0.00000 ( 0.21276 4.00000)
6.17610 7.13153 7.58202 2.66051 0.00001 0.00001 ( 0.21276 4.00000)
7.72012 8.02298 10.10839 2.68412 0.00001 0.00000 ( 0.21291 4.00000)
7.72012 8.02298 5.05349 2.68412 0.00001 -0.00001 ( 0.21291 4.00000)
10.80818 0.89144 2.52712 2.66051 0.00001 0.00000 ( 0.21276 4.00000)
10.80818 4.45720 7.58202 2.66050 0.00000 -0.00000 ( 0.21276 4.00000)
9.26415 0.00000 10.10839 2.68413 0.00001 -0.00000 ( 0.21291 4.00000)
9.26415 10.69730 5.05349 2.68412 0.00001 -0.00001 ( 0.21291 4.00000)
9.26415 3.56577 2.52712 2.66052 -0.00000 0.00001 ( 0.21276 4.00000)
9.26415 1.78288 7.58202 2.66053 -0.00001 0.00002 ( 0.21276 4.00000)
10.80818 2.67433 10.10839 2.68410 -0.00000 -0.00001 ( 0.21291 4.00000)
10.80818 2.67433 5.05349 2.68411 -0.00001 0.00000 ( 0.21291 4.00000)
10.80818 6.24010 2.52712 2.66052 0.00001 -0.00003 ( 0.21276 4.00000)
10.80818 9.80585 7.58202 2.66051 -0.00000 0.00001 ( 0.21276 4.00000)
9.26415 5.34865 10.10839 2.68413 0.00001 0.00001 ( 0.21291 4.00000)
9.26415 5.34865 5.05349 2.68413 -0.00002 0.00001 ( 0.21291 4.00000)
9.26415 8.91442 2.52712 2.66052 -0.00001 -0.00000 ( 0.21276 4.00000)
9.26415 7.13153 7.58202 2.66052 0.00000 -0.00000 ( 0.21276 4.00000)
10.80818 8.02298 10.10839 2.68413 0.00001 0.00001 ( 0.21291 4.00000)
10.80818 8.02298 5.05349 2.68410 -0.00000 0.00001 ( 0.21291 4.00000)
1.54402 0.89146 4.44574 -2.69701 0.00002 0.00001 ( -0.08977 4.00000)
1.54402 4.45719 9.50064 -2.69702 -0.00000 -0.00000 ( -0.08977 4.00000)
0.00000 10.69730 1.87353 -2.64481 0.00002 -0.00003 ( -0.08945 4.00000)
0.00000 0.00000 6.92843 -2.64480 -0.00002 -0.00001 ( -0.08945 4.00000)
0.00000 3.56578 4.44574 -2.69702 -0.00001 -0.00001 ( -0.08977 4.00000)
0.00000 1.78287 9.50064 -2.69703 0.00003 -0.00001 ( -0.08977 4.00000)
1.54402 2.67433 1.87353 -2.64479 -0.00001 0.00001 ( -0.08945 4.00000)
1.54402 2.67433 6.92843 -2.64481 0.00001 -0.00000 ( -0.08945 4.00000)
1.54402 6.24011 4.44574 -2.69700 0.00000 0.00001 ( -0.08977 4.00000)
1.54402 9.80584 9.50064 -2.69705 -0.00002 -0.00001 ( -0.08977 4.00000)
0.00000 5.34865 1.87353 -2.64481 0.00001 0.00001 ( -0.08945 4.00000)
0.00000 5.34865 6.92843 -2.64481 0.00003 -0.00001 ( -0.08945 4.00000)
0.00000 8.91443 4.44574 -2.69699 0.00000 -0.00001 ( -0.08977 4.00000)
0.00000 7.13152 9.50064 -2.69702 -0.00001 -0.00002 ( -0.08977 4.00000)
1.54402 8.02298 1.87353 -2.64484 -0.00003 0.00000 ( -0.08945 4.00000)
1.54402 8.02298 6.92843 -2.64482 0.00002 0.00000 ( -0.08945 4.00000)
4.63208 0.89146 4.44574 -2.69700 -0.00002 0.00001 ( -0.08977 4.00000)
4.63208 4.45719 9.50064 -2.69702 0.00001 -0.00002 ( -0.08977 4.00000)
3.08805 10.69730 1.87353 -2.64483 0.00000 0.00000 ( -0.08945 4.00000)
3.08805 0.00000 6.92843 -2.64482 0.00003 -0.00000 ( -0.08945 4.00000)
3.08805 3.56578 4.44574 -2.69701 0.00003 -0.00002 ( -0.08977 4.00000)
3.08805 1.78287 9.50064 -2.69703 0.00000 0.00002 ( -0.08977 4.00000)
4.63208 2.67433 1.87353 -2.64480 0.00004 0.00000 ( -0.08945 4.00000)
4.63208 2.67433 6.92843 -2.64479 0.00003 0.00001 ( -0.08945 4.00000)
4.63208 6.24011 4.44574 -2.69702 -0.00000 -0.00002 ( -0.08977 4.00000)
4.63208 9.80584 9.50064 -2.69699 -0.00001 0.00001 ( -0.08977 4.00000)
3.08805 5.34865 1.87353 -2.64479 -0.00002 0.00001 ( -0.08945 4.00000)
3.08805 5.34865 6.92843 -2.64479 0.00001 -0.00000 ( -0.08945 4.00000)
3.08805 8.91443 4.44574 -2.69703 -0.00001 0.00001 ( -0.08977 4.00000)
3.08805 7.13152 9.50064 -2.69703 0.00001 -0.00001 ( -0.08977 4.00000)
4.63208 8.02298 1.87353 -2.64481 -0.00002 0.00000 ( -0.08945 4.00000)
4.63208 8.02298 6.92843 -2.64482 -0.00001 -0.00000 ( -0.08945 4.00000)
7.72012 0.89146 4.44574 -2.69702 -0.00000 -0.00000 ( -0.08977 4.00000)
7.72012 4.45719 9.50064 -2.69702 0.00001 -0.00003 ( -0.08977 4.00000)
6.17610 10.69730 1.87353 -2.64478 -0.00001 0.00001 ( -0.08945 4.00000)
6.17610 0.00000 6.92843 -2.64481 0.00001 -0.00001 ( -0.08945 4.00000)
6.17610 3.56578 4.44574 -2.69699 0.00002 -0.00001 ( -0.08977 4.00000)
6.17610 1.78287 9.50064 -2.69703 0.00001 0.00000 ( -0.08977 4.00000)
7.72012 2.67433 1.87353 -2.64483 0.00002 -0.00001 ( -0.08945 4.00000)
7.72012 2.67433 6.92843 -2.64481 -0.00001 0.00001 ( -0.08945 4.00000)
7.72012 6.24011 4.44574 -2.69703 0.00001 -0.00006 ( -0.08977 4.00000)
7.72012 9.80584 9.50064 -2.69704 0.00001 -0.00001 ( -0.08977 4.00000)
6.17610 5.34865 1.87353 -2.64482 0.00002 0.00000 ( -0.08945 4.00000)
6.17610 5.34865 6.92843 -2.64480 0.00001 -0.00002 ( -0.08945 4.00000)
6.17610 8.91443 4.44574 -2.69702 0.00003 -0.00000 ( -0.08977 4.00000)
6.17610 7.13152 9.50064 -2.69703 -0.00001 0.00001 ( -0.08977 4.00000)
7.72012 8.02298 1.87353 -2.64481 0.00003 -0.00002 ( -0.08945 4.00000)
7.72012 8.02298 6.92843 -2.64482 0.00000 -0.00001 ( -0.08945 4.00000)
10.80818 0.89146 4.44574 -2.69701 0.00001 -0.00002 ( -0.08977 4.00000)
10.80818 4.45719 9.50064 -2.69702 -0.00002 0.00003 ( -0.08977 4.00000)
9.26415 10.69730 1.87353 -2.64479 0.00002 0.00000 ( -0.08945 4.00000)
9.26415 0.00000 6.92843 -2.64478 0.00000 -0.00001 ( -0.08945 4.00000)
9.26415 3.56578 4.44574 -2.69701 -0.00001 0.00001 ( -0.08977 4.00000)
9.26415 1.78287 9.50064 -2.69701 -0.00003 -0.00002 ( -0.08977 4.00000)
10.80818 2.67433 1.87353 -2.64484 -0.00002 -0.00000 ( -0.08945 4.00000)
10.80818 2.67433 6.92843 -2.64482 0.00001 -0.00001 ( -0.08945 4.00000)
10.80818 6.24011 4.44574 -2.69704 -0.00000 0.00002 ( -0.08977 4.00000)
10.80818 9.80584 9.50064 -2.69707 0.00002 -0.00004 ( -0.08977 4.00000)
9.26415 5.34865 1.87353 -2.64479 0.00002 -0.00003 ( -0.08945 4.00000)
9.26415 5.34865 6.92843 -2.64481 -0.00000 0.00001 ( -0.08945 4.00000)
9.26415 8.91443 4.44574 -2.69700 0.00004 -0.00002 ( -0.08977 4.00000)
9.26415 7.13152 9.50064 -2.69702 0.00001 0.00000 ( -0.08977 4.00000)
10.80818 8.02298 1.87353 -2.64480 0.00001 0.00000 ( -0.08945 4.00000)
10.80818 8.02298 6.92843 -2.64480 -0.00001 -0.00001 ( -0.08945 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.08995 0.00040 -0.00019
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 0.1839: real time 0.1843
HAMIL1: cpu time 16.5175: real time 16.5295
LRDIAG: cpu time 1.6632: real time 1.6646
LRDIIS: cpu time 55.9667: real time 56.0235
LRDIAG: cpu time 1.6847: real time 1.6856
--------------------------------------------
LOOP: cpu time 76.0167: real time 76.0883
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 = -22.48980004
---------------------------------------------------
free energy TOTEN = -22.48980004 eV
energy without entropy = -22.48980004
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 0.1759: real time 0.1761
HAMIL1: cpu time 16.4808: real time 16.4954
LRDIAG: cpu time 1.6254: real time 1.6262
LRDIIS: cpu time 45.5755: real time 45.6225
LRDIAG: cpu time 1.7309: real time 1.7320
MIXING: cpu time 0.0027: real time 0.0026
--------------------------------------------
LOOP: cpu time 68.7894: real time 68.8557
Broyden mixing:
rms(total) = 0.69628E+00 rms(broyden)= 0.69598E+00
rms(prec ) = 0.82032E+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 = -23.07425558
---------------------------------------------------
free energy TOTEN = -23.07425558 eV
energy without entropy = -23.07425558
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 0.1752: real time 0.1756
HAMIL1: cpu time 16.3705: real time 16.4359
LRDIAG: cpu time 1.6689: real time 1.6709
LRDIIS: cpu time 47.0190: real time 47.1962
LRDIAG: cpu time 1.6140: real time 1.6149
MIXING: cpu time 0.0026: real time 0.0026
--------------------------------------------
LOOP: cpu time 70.0669: real time 70.3149
Broyden mixing:
rms(total) = 0.41116E+00 rms(broyden)= 0.41115E+00
rms(prec ) = 0.47824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3592
2.3592
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43800866
-V(xc)+E(xc) XCENC = 0.25278988
PAW double counting = 1.95296865 -1.95080652
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.24224117
---------------------------------------------------
free energy TOTEN = -22.42529782 eV
energy without entropy = -22.42529782
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 0.1760: real time 0.1762
HAMIL1: cpu time 16.4757: real time 16.4965
LRDIAG: cpu time 1.6245: real time 1.6251
LRDIIS: cpu time 47.5059: real time 47.6150
LRDIAG: cpu time 1.6158: real time 1.6177
MIXING: cpu time 0.0026: real time 0.0026
--------------------------------------------
LOOP: cpu time 70.5822: real time 70.7268
Broyden mixing:
rms(total) = 0.63964E-01 rms(broyden)= 0.63958E-01
rms(prec ) = 0.72651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2122
2.0426 2.3819
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.32769665
-V(xc)+E(xc) XCENC = 1.41794375
PAW double counting = 10.46263346 -10.44927243
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.43883601
---------------------------------------------------
free energy TOTEN = -22.33522788 eV
energy without entropy = -22.33522788
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 0.1748: real time 0.1750
HAMIL1: cpu time 16.5164: real time 16.5326
LRDIAG: cpu time 1.6282: real time 1.6295
LRDIIS: cpu time 48.0387: real time 48.0822
LRDIAG: cpu time 1.6155: real time 1.6165
MIXING: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 71.1310: real time 71.2344
Broyden mixing:
rms(total) = 0.78903E-02 rms(broyden)= 0.78886E-02
rms(prec ) = 0.85905E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0236
1.5100 2.4593 2.1014
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40551710
-V(xc)+E(xc) XCENC = 1.54950176
PAW double counting = 10.37116601 -10.35564822
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52988283
---------------------------------------------------
free energy TOTEN = -22.37038038 eV
energy without entropy = -22.37038038
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 0.2170: real time 0.2173
HAMIL1: cpu time 16.5621: real time 16.5750
LRDIAG: cpu time 1.6216: real time 1.6227
LRDIIS: cpu time 49.9039: real time 50.0610
LRDIAG: cpu time 1.6145: real time 1.6154
MIXING: cpu time 0.0028: real time 0.0028
--------------------------------------------
LOOP: cpu time 73.1255: real time 73.3008
Broyden mixing:
rms(total) = 0.37204E-02 rms(broyden)= 0.37199E-02
rms(prec ) = 0.39991E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1052
1.0523 2.9982 1.8647 2.5058
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41738665
-V(xc)+E(xc) XCENC = 1.56284380
PAW double counting = 10.14845244 -10.13300547
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53636305
---------------------------------------------------
free energy TOTEN = -22.37545892 eV
energy without entropy = -22.37545892
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 0.1749: real time 0.1749
HAMIL1: cpu time 16.4632: real time 16.4786
LRDIAG: cpu time 1.6250: real time 1.6268
LRDIIS: cpu time 48.5918: real time 48.6879
LRDIAG: cpu time 1.7505: real time 1.7518
MIXING: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 71.8096: real time 71.9270
Broyden mixing:
rms(total) = 0.66117E-03 rms(broyden)= 0.66091E-03
rms(prec ) = 0.77357E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8684
2.8276 2.4326 1.9611 0.9349 1.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42149148
-V(xc)+E(xc) XCENC = 1.56949313
PAW double counting = 9.94447135 -9.92913703
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54222322
---------------------------------------------------
free energy TOTEN = -22.37888725 eV
energy without entropy = -22.37888725
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 0.1749: real time 0.1752
HAMIL1: cpu time 16.4854: real time 16.5420
LRDIAG: cpu time 1.6249: real time 1.6259
LRDIIS: cpu time 50.2585: real time 50.3713
LRDIAG: cpu time 1.6166: real time 1.6176
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 73.3788: real time 73.5531
Broyden mixing:
rms(total) = 0.20747E-03 rms(broyden)= 0.20736E-03
rms(prec ) = 0.24127E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8744
2.9047 2.4596 1.9590 1.9590 0.9822 0.9822
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42401085
-V(xc)+E(xc) XCENC = 1.57029857
PAW double counting = 9.96874438 -9.95339734
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54041961
---------------------------------------------------
free energy TOTEN = -22.37878485 eV
energy without entropy = -22.37878485
----------------------------------------- Iteration 2( 9) ---------------------------------------
POT+DIJ: cpu time 0.1762: real time 0.1764
HAMIL1: cpu time 16.4813: real time 16.4975
LRDIAG: cpu time 1.6714: real time 1.6721
LRDIIS: cpu time 50.9659: real time 51.0569
LRDIAG: cpu time 1.6536: real time 1.6547
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 74.1311: real time 74.2426
Broyden mixing:
rms(total) = 0.51371E-04 rms(broyden)= 0.51347E-04
rms(prec ) = 0.57133E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8214
2.8835 2.4989 2.3232 1.8953 1.1918 1.0304 0.9266
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42353338
-V(xc)+E(xc) XCENC = 1.57024260
PAW double counting = 9.96878161 -9.95342663
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54091846
---------------------------------------------------
free energy TOTEN = -22.37885425 eV
energy without entropy = -22.37885425
----------------------------------------- Iteration 2( 10) ---------------------------------------
POT+DIJ: cpu time 0.1749: real time 0.1756
HAMIL1: cpu time 16.5248: real time 16.5403
LRDIAG: cpu time 1.6228: real time 1.6235
LRDIIS: cpu time 53.6541: real time 53.7210
LRDIAG: cpu time 1.6596: real time 1.6603
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 76.8261: real time 76.9129
Broyden mixing:
rms(total) = 0.19660E-04 rms(broyden)= 0.19655E-04
rms(prec ) = 0.21578E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8334
2.9209 2.5732 2.4589 2.0330 1.6960 1.0551 0.9652 0.9652
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42356782
-V(xc)+E(xc) XCENC = 1.57022962
PAW double counting = 9.96984945 -9.95449402
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54087206
---------------------------------------------------
free energy TOTEN = -22.37885483 eV
energy without entropy = -22.37885483
----------------------------------------- Iteration 2( 11) ---------------------------------------
POT+DIJ: cpu time 0.1749: real time 0.1752
HAMIL1: cpu time 16.4931: real time 16.5155
LRDIAG: cpu time 1.6234: real time 1.6245
LRDIIS: cpu time 55.8147: real time 55.8777
LRDIAG: cpu time 1.6156: real time 1.6165
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 78.9165: real time 79.0073
Broyden mixing:
rms(total) = 0.10142E-04 rms(broyden)= 0.10140E-04
rms(prec ) = 0.12229E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7911
2.9304 2.7217 2.4443 2.1297 1.9028 1.1342 1.0335 0.9655 0.8574
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42354687
-V(xc)+E(xc) XCENC = 1.57023697
PAW double counting = 9.97075767 -9.95540099
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54090500
---------------------------------------------------
free energy TOTEN = -22.37885821 eV
energy without entropy = -22.37885821
----------------------------------------- Iteration 2( 12) ---------------------------------------
POT+DIJ: cpu time 0.1758: real time 0.1762
HAMIL1: cpu time 16.4762: real time 16.4881
LRDIAG: cpu time 1.6255: real time 1.6274
LRDIIS: cpu time 58.2300: real time 58.3632
LRDIAG: cpu time 1.6220: real time 1.6233
MIXING: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 81.3494: real time 81.5097
Broyden mixing:
rms(total) = 0.13645E-05 rms(broyden)= 0.13622E-05
rms(prec ) = 0.14586E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7305
2.9399 2.6914 2.4385 2.1811 1.8774 1.1757 1.1757 0.9716 0.9271 0.9271
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42355795
-V(xc)+E(xc) XCENC = 1.57023565
PAW double counting = 9.97076372 -9.95540738
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54089216
---------------------------------------------------
free energy TOTEN = -22.37885813 eV
energy without entropy = -22.37885813
----------------------------------------- Iteration 2( 13) ---------------------------------------
POT+DIJ: cpu time 0.2160: real time 0.2161
HAMIL1: cpu time 16.5374: real time 16.5533
LRDIAG: cpu time 1.6236: real time 1.6246
LRDIIS: cpu time 59.6536: real time 59.7727
LRDIAG: cpu time 1.6143: real time 1.6164
MIXING: cpu time 0.0035: real time 0.0035
--------------------------------------------
LOOP: cpu time 82.8203: real time 82.9637
Broyden mixing:
rms(total) = 0.12704E-05 rms(broyden)= 0.12703E-05
rms(prec ) = 0.14957E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7062
2.9539 2.7124 2.4134 2.2906 1.8732 1.6404 1.1491 0.9903 0.9903 0.9663
0.7885
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42355801
-V(xc)+E(xc) XCENC = 1.57023631
PAW double counting = 9.97078136 -9.95542502
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54089290
---------------------------------------------------
free energy TOTEN = -22.37885826 eV
energy without entropy = -22.37885826
----------------------------------------- Iteration 2( 14) ---------------------------------------
POT+DIJ: cpu time 0.1746: real time 0.1752
HAMIL1: cpu time 16.5604: real time 16.5935
LRDIAG: cpu time 1.6256: real time 1.6285
LRDIIS: cpu time 60.7746: real time 60.9290
LRDIAG: cpu time 1.6149: real time 1.6161
MIXING: cpu time 0.0037: real time 0.0037
--------------------------------------------
LOOP: cpu time 83.9245: real time 84.1202
Broyden mixing:
rms(total) = 0.42672E-06 rms(broyden)= 0.42656E-06
rms(prec ) = 0.48031E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6643
2.9630 2.7285 2.3819 2.3819 1.8677 1.8677 1.1821 1.0175 1.0175 0.9686
0.7975 0.7975
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42355941
-V(xc)+E(xc) XCENC = 1.57023643
PAW double counting = 9.97078369 -9.95542738
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54089156
---------------------------------------------------
free energy TOTEN = -22.37885823 eV
energy without entropy = -22.37885823
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : -0.000 44.360 0.000
dielectric tensor component 2 : -0.000 7.009 0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0560: real time 0.0560
FORNL : cpu time 19.8968: real time 19.9348
STRESS: cpu time 53.6106: real time 53.6810
FORCOR: cpu time 0.1219: real time 0.1222
OFIELD: cpu time 0.0007: real time 0.0007
FORLOC: cpu time 0.0560: real time 0.0560
FORNL : cpu time 19.8546: real time 19.9364
STRESS: cpu time 53.7293: real time 53.7960
FORCOR: cpu time 0.1224: real time 0.1224
OFIELD: cpu time 0.0007: real time 0.0007
FORNLD: cpu time 49.6334: real time 49.6844
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
0.00040 0.00006 0.00004 ( 0.00000 -0.00000 0.00000)
0.00005 -0.00025 48.61988 ( -0.00000 -0.00001 1.91589)
0.00006 48.61998 0.00007 ( 0.00000 1.91589 -0.00001)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
0.00000 0.00000 0.00000
0.00000 -0.00000 0.58313
0.00000 0.58313 0.00000
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.89144 2.52712 -0.00000 2.66072 -0.00002 ( 0.21276 4.00000)
1.54402 4.45720 7.58202 -0.00000 2.66074 0.00003 ( 0.21276 4.00000)
0.00000 0.00000 10.10839 0.00000 2.68426 -0.00001 ( 0.21291 4.00000)
0.00000 10.69730 5.05349 -0.00000 2.68427 -0.00001 ( 0.21291 4.00000)
0.00000 3.56577 2.52712 0.00000 2.66071 0.00001 ( 0.21276 4.00000)
0.00000 1.78288 7.58202 -0.00000 2.66074 -0.00001 ( 0.21276 4.00000)
1.54402 2.67433 10.10839 0.00002 2.68428 -0.00001 ( 0.21291 4.00000)
1.54402 2.67433 5.05349 -0.00000 2.68427 -0.00000 ( 0.21291 4.00000)
1.54402 6.24010 2.52712 0.00000 2.66071 0.00001 ( 0.21276 4.00000)
1.54402 9.80585 7.58202 0.00000 2.66073 0.00001 ( 0.21276 4.00000)
0.00000 5.34865 10.10839 0.00001 2.68426 -0.00001 ( 0.21291 4.00000)
0.00000 5.34865 5.05349 0.00000 2.68427 0.00000 ( 0.21291 4.00000)
0.00000 8.91442 2.52712 0.00000 2.66070 -0.00001 ( 0.21276 4.00000)
0.00000 7.13153 7.58202 -0.00000 2.66073 0.00001 ( 0.21276 4.00000)
1.54402 8.02298 10.10839 0.00001 2.68426 0.00000 ( 0.21291 4.00000)
1.54402 8.02298 5.05349 -0.00000 2.68428 0.00000 ( 0.21291 4.00000)
4.63208 0.89144 2.52712 0.00000 2.66071 -0.00001 ( 0.21276 4.00000)
4.63208 4.45720 7.58202 -0.00000 2.66073 0.00003 ( 0.21276 4.00000)
3.08805 0.00000 10.10839 0.00000 2.68428 -0.00002 ( 0.21291 4.00000)
3.08805 10.69730 5.05349 0.00000 2.68427 -0.00001 ( 0.21291 4.00000)
3.08805 3.56577 2.52712 -0.00000 2.66070 -0.00002 ( 0.21276 4.00000)
3.08805 1.78288 7.58202 0.00001 2.66075 0.00000 ( 0.21276 4.00000)
4.63208 2.67433 10.10839 0.00000 2.68428 -0.00002 ( 0.21291 4.00000)
4.63208 2.67433 5.05349 -0.00000 2.68428 0.00000 ( 0.21291 4.00000)
4.63208 6.24010 2.52712 -0.00001 2.66071 -0.00000 ( 0.21276 4.00000)
4.63208 9.80585 7.58202 -0.00001 2.66071 0.00002 ( 0.21276 4.00000)
3.08805 5.34865 10.10839 -0.00001 2.68427 -0.00001 ( 0.21291 4.00000)
3.08805 5.34865 5.05349 0.00000 2.68428 -0.00001 ( 0.21291 4.00000)
3.08805 8.91442 2.52712 0.00000 2.66071 -0.00000 ( 0.21276 4.00000)
3.08805 7.13153 7.58202 -0.00000 2.66075 0.00001 ( 0.21276 4.00000)
4.63208 8.02298 10.10839 -0.00002 2.68427 -0.00001 ( 0.21291 4.00000)
4.63208 8.02298 5.05349 0.00000 2.68427 -0.00000 ( 0.21291 4.00000)
7.72012 0.89144 2.52712 0.00001 2.66071 -0.00000 ( 0.21276 4.00000)
7.72012 4.45720 7.58202 0.00000 2.66075 -0.00002 ( 0.21276 4.00000)
6.17610 0.00000 10.10839 0.00001 2.68426 -0.00002 ( 0.21291 4.00000)
6.17610 10.69730 5.05349 0.00001 2.68426 -0.00001 ( 0.21291 4.00000)
6.17610 3.56577 2.52712 0.00001 2.66071 -0.00000 ( 0.21276 4.00000)
6.17610 1.78288 7.58202 0.00001 2.66076 0.00000 ( 0.21276 4.00000)
7.72012 2.67433 10.10839 -0.00000 2.68425 -0.00001 ( 0.21291 4.00000)
7.72012 2.67433 5.05349 -0.00000 2.68427 0.00001 ( 0.21291 4.00000)
7.72012 6.24010 2.52712 -0.00001 2.66072 -0.00001 ( 0.21276 4.00000)
7.72012 9.80585 7.58202 0.00000 2.66073 0.00002 ( 0.21276 4.00000)
6.17610 5.34865 10.10839 0.00002 2.68426 -0.00001 ( 0.21291 4.00000)
6.17610 5.34865 5.05349 0.00001 2.68426 0.00000 ( 0.21291 4.00000)
6.17610 8.91442 2.52712 0.00001 2.66073 0.00001 ( 0.21276 4.00000)
6.17610 7.13153 7.58202 0.00000 2.66072 -0.00001 ( 0.21276 4.00000)
7.72012 8.02298 10.10839 0.00001 2.68429 -0.00002 ( 0.21291 4.00000)
7.72012 8.02298 5.05349 -0.00001 2.68429 0.00001 ( 0.21291 4.00000)
10.80818 0.89144 2.52712 0.00001 2.66071 -0.00002 ( 0.21276 4.00000)
10.80818 4.45720 7.58202 -0.00000 2.66074 -0.00001 ( 0.21276 4.00000)
9.26415 0.00000 10.10839 0.00001 2.68425 -0.00001 ( 0.21291 4.00000)
9.26415 10.69730 5.05349 0.00001 2.68428 0.00000 ( 0.21291 4.00000)
9.26415 3.56577 2.52712 -0.00000 2.66069 0.00001 ( 0.21276 4.00000)
9.26415 1.78288 7.58202 -0.00000 2.66074 0.00001 ( 0.21276 4.00000)
10.80818 2.67433 10.10839 0.00000 2.68426 -0.00002 ( 0.21291 4.00000)
10.80818 2.67433 5.05349 0.00000 2.68427 -0.00001 ( 0.21291 4.00000)
10.80818 6.24010 2.52712 0.00002 2.66071 -0.00002 ( 0.21276 4.00000)
10.80818 9.80585 7.58202 -0.00001 2.66075 0.00002 ( 0.21276 4.00000)
9.26415 5.34865 10.10839 -0.00000 2.68427 -0.00001 ( 0.21291 4.00000)
9.26415 5.34865 5.05349 0.00000 2.68427 0.00000 ( 0.21291 4.00000)
9.26415 8.91442 2.52712 0.00001 2.66071 -0.00001 ( 0.21276 4.00000)
9.26415 7.13153 7.58202 -0.00000 2.66072 -0.00000 ( 0.21276 4.00000)
10.80818 8.02298 10.10839 0.00001 2.68428 -0.00001 ( 0.21291 4.00000)
10.80818 8.02298 5.05349 0.00000 2.68428 -0.00000 ( 0.21291 4.00000)
1.54402 0.89146 4.44574 0.00000 -2.69656 0.00001 ( -0.08977 4.00000)
1.54402 4.45719 9.50064 0.00001 -2.69663 -0.00001 ( -0.08977 4.00000)
0.00000 10.69730 1.87353 -0.00001 -2.64425 -0.00002 ( -0.08945 4.00000)
0.00000 0.00000 6.92843 -0.00001 -2.64430 -0.00003 ( -0.08945 4.00000)
0.00000 3.56578 4.44574 0.00001 -2.69660 -0.00001 ( -0.08977 4.00000)
0.00000 1.78287 9.50064 -0.00001 -2.69664 0.00000 ( -0.08977 4.00000)
1.54402 2.67433 1.87353 0.00000 -2.64426 -0.00002 ( -0.08945 4.00000)
1.54402 2.67433 6.92843 -0.00001 -2.64431 0.00001 ( -0.08945 4.00000)
1.54402 6.24011 4.44574 0.00001 -2.69660 0.00004 ( -0.08977 4.00000)
1.54402 9.80584 9.50064 0.00003 -2.69659 0.00002 ( -0.08977 4.00000)
0.00000 5.34865 1.87353 -0.00000 -2.64429 -0.00002 ( -0.08945 4.00000)
0.00000 5.34865 6.92843 0.00001 -2.64432 0.00003 ( -0.08945 4.00000)
0.00000 8.91443 4.44574 0.00001 -2.69662 -0.00002 ( -0.08977 4.00000)
0.00000 7.13152 9.50064 0.00002 -2.69662 0.00000 ( -0.08977 4.00000)
1.54402 8.02298 1.87353 0.00000 -2.64428 -0.00001 ( -0.08945 4.00000)
1.54402 8.02298 6.92843 0.00001 -2.64424 0.00000 ( -0.08945 4.00000)
4.63208 0.89146 4.44574 -0.00001 -2.69658 -0.00004 ( -0.08977 4.00000)
4.63208 4.45719 9.50064 0.00002 -2.69660 0.00001 ( -0.08977 4.00000)
3.08805 10.69730 1.87353 0.00001 -2.64430 0.00001 ( -0.08945 4.00000)
3.08805 0.00000 6.92843 0.00003 -2.64431 -0.00002 ( -0.08945 4.00000)
3.08805 3.56578 4.44574 -0.00001 -2.69659 0.00000 ( -0.08977 4.00000)
3.08805 1.78287 9.50064 -0.00001 -2.69661 0.00001 ( -0.08977 4.00000)
4.63208 2.67433 1.87353 -0.00002 -2.64425 -0.00003 ( -0.08945 4.00000)
4.63208 2.67433 6.92843 0.00000 -2.64430 -0.00000 ( -0.08945 4.00000)
4.63208 6.24011 4.44574 -0.00002 -2.69658 -0.00001 ( -0.08977 4.00000)
4.63208 9.80584 9.50064 -0.00002 -2.69661 -0.00001 ( -0.08977 4.00000)
3.08805 5.34865 1.87353 -0.00001 -2.64429 0.00002 ( -0.08945 4.00000)
3.08805 5.34865 6.92843 -0.00002 -2.64428 0.00001 ( -0.08945 4.00000)
3.08805 8.91443 4.44574 0.00000 -2.69658 0.00000 ( -0.08977 4.00000)
3.08805 7.13152 9.50064 0.00000 -2.69661 0.00001 ( -0.08977 4.00000)
4.63208 8.02298 1.87353 -0.00002 -2.64426 0.00002 ( -0.08945 4.00000)
4.63208 8.02298 6.92843 0.00000 -2.64429 0.00002 ( -0.08945 4.00000)
7.72012 0.89146 4.44574 0.00002 -2.69659 0.00002 ( -0.08977 4.00000)
7.72012 4.45719 9.50064 -0.00001 -2.69657 0.00001 ( -0.08977 4.00000)
6.17610 10.69730 1.87353 0.00000 -2.64430 -0.00000 ( -0.08945 4.00000)
6.17610 0.00000 6.92843 0.00002 -2.64430 0.00002 ( -0.08945 4.00000)
6.17610 3.56578 4.44574 0.00003 -2.69663 -0.00002 ( -0.08977 4.00000)
6.17610 1.78287 9.50064 0.00003 -2.69662 -0.00000 ( -0.08977 4.00000)
7.72012 2.67433 1.87353 0.00000 -2.64427 -0.00003 ( -0.08945 4.00000)
7.72012 2.67433 6.92843 -0.00003 -2.64427 0.00004 ( -0.08945 4.00000)
7.72012 6.24011 4.44574 -0.00000 -2.69657 -0.00001 ( -0.08977 4.00000)
7.72012 9.80584 9.50064 0.00003 -2.69662 -0.00003 ( -0.08977 4.00000)
6.17610 5.34865 1.87353 0.00002 -2.64425 -0.00002 ( -0.08945 4.00000)
6.17610 5.34865 6.92843 0.00003 -2.64429 -0.00006 ( -0.08945 4.00000)
6.17610 8.91443 4.44574 0.00001 -2.69660 0.00003 ( -0.08977 4.00000)
6.17610 7.13152 9.50064 0.00001 -2.69661 -0.00001 ( -0.08977 4.00000)
7.72012 8.02298 1.87353 0.00000 -2.64426 -0.00002 ( -0.08945 4.00000)
7.72012 8.02298 6.92843 -0.00001 -2.64429 0.00002 ( -0.08945 4.00000)
10.80818 0.89146 4.44574 0.00001 -2.69658 0.00003 ( -0.08977 4.00000)
10.80818 4.45719 9.50064 0.00000 -2.69661 -0.00000 ( -0.08977 4.00000)
9.26415 10.69730 1.87353 -0.00001 -2.64429 0.00001 ( -0.08945 4.00000)
9.26415 0.00000 6.92843 0.00001 -2.64430 -0.00002 ( -0.08945 4.00000)
9.26415 3.56578 4.44574 -0.00001 -2.69660 0.00003 ( -0.08977 4.00000)
9.26415 1.78287 9.50064 0.00004 -2.69661 0.00001 ( -0.08977 4.00000)
10.80818 2.67433 1.87353 0.00001 -2.64428 0.00001 ( -0.08945 4.00000)
10.80818 2.67433 6.92843 -0.00000 -2.64427 0.00001 ( -0.08945 4.00000)
10.80818 6.24011 4.44574 0.00002 -2.69663 -0.00000 ( -0.08977 4.00000)
10.80818 9.80584 9.50064 -0.00002 -2.69664 -0.00002 ( -0.08977 4.00000)
9.26415 5.34865 1.87353 0.00002 -2.64426 0.00002 ( -0.08945 4.00000)
9.26415 5.34865 6.92843 0.00000 -2.64429 -0.00003 ( -0.08945 4.00000)
9.26415 8.91443 4.44574 0.00001 -2.69660 -0.00004 ( -0.08977 4.00000)
9.26415 7.13152 9.50064 -0.00000 -2.69662 0.00001 ( -0.08977 4.00000)
10.80818 8.02298 1.87353 -0.00000 -2.64426 -0.00006 ( -0.08945 4.00000)
10.80818 8.02298 6.92843 -0.00000 -2.64429 -0.00001 ( -0.08945 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00040 0.13144 -0.00030
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 0.1839: real time 0.1843
HAMIL1: cpu time 16.4266: real time 16.5437
LRDIAG: cpu time 1.6242: real time 1.6252
LRDIIS: cpu time 56.5602: real time 56.6245
LRDIAG: cpu time 1.6861: real time 1.6871
--------------------------------------------
LOOP: cpu time 76.4817: real time 76.6656
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 = -23.44108213
---------------------------------------------------
free energy TOTEN = -23.44108213 eV
energy without entropy = -23.44108213
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 0.1755: real time 0.1759
HAMIL1: cpu time 16.5295: real time 16.5559
LRDIAG: cpu time 1.6220: real time 1.6230
LRDIIS: cpu time 46.6732: real time 46.7341
LRDIAG: cpu time 1.6858: real time 1.6871
MIXING: cpu time 0.0026: real time 0.0026
--------------------------------------------
LOOP: cpu time 69.9290: real time 70.0211
Broyden mixing:
rms(total) = 0.70347E+00 rms(broyden)= 0.70306E+00
rms(prec ) = 0.82677E+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 = -24.15822392
---------------------------------------------------
free energy TOTEN = -24.15822392 eV
energy without entropy = -24.15822392
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 0.1744: real time 0.1748
HAMIL1: cpu time 16.4068: real time 16.4237
LRDIAG: cpu time 1.6649: real time 1.6659
LRDIIS: cpu time 46.8511: real time 46.9361
LRDIAG: cpu time 1.6424: real time 1.6466
MIXING: cpu time 0.0028: real time 0.0028
--------------------------------------------
LOOP: cpu time 69.9843: real time 70.0954
Broyden mixing:
rms(total) = 0.41516E+00 rms(broyden)= 0.41514E+00
rms(prec ) = 0.48128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3319
2.3319
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.44094875
-V(xc)+E(xc) XCENC = 0.25618180
PAW double counting = 1.99199472 -1.98963674
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.33435085
---------------------------------------------------
free energy TOTEN = -23.51675982 eV
energy without entropy = -23.51675982
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 0.1750: real time 0.1752
HAMIL1: cpu time 16.4835: real time 16.4982
LRDIAG: cpu time 1.6278: real time 1.6289
LRDIIS: cpu time 47.5705: real time 47.6475
LRDIAG: cpu time 1.6527: real time 1.6540
MIXING: cpu time 0.0028: real time 0.0028
--------------------------------------------
LOOP: cpu time 70.7274: real time 70.8240
Broyden mixing:
rms(total) = 0.66391E-01 rms(broyden)= 0.66385E-01
rms(prec ) = 0.75344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0212
1.6218 2.4206
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.28625861
-V(xc)+E(xc) XCENC = 1.40651873
PAW double counting = 10.58585393 -10.57168790
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.56418162
---------------------------------------------------
free energy TOTEN = -23.42975547 eV
energy without entropy = -23.42975547
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 0.1754: real time 0.1759
HAMIL1: cpu time 16.4568: real time 16.5139
LRDIAG: cpu time 1.6284: real time 1.6303
LRDIIS: cpu time 48.0253: real time 48.0936
LRDIAG: cpu time 1.6611: real time 1.6620
MIXING: cpu time 0.0027: real time 0.0027
--------------------------------------------
LOOP: cpu time 71.1424: real time 71.2735
Broyden mixing:
rms(total) = 0.17383E-01 rms(broyden)= 0.17382E-01
rms(prec ) = 0.19563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9522
1.2784 2.4040 2.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41618248
-V(xc)+E(xc) XCENC = 1.55327203
PAW double counting = 10.94719179 -10.93084740
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.61670688
---------------------------------------------------
free energy TOTEN = -23.46327294 eV
energy without entropy = -23.46327294
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 0.1748: real time 0.1753
HAMIL1: cpu time 16.3568: real time 16.4792
LRDIAG: cpu time 1.6342: real time 1.6350
LRDIIS: cpu time 49.4086: real time 49.4872
LRDIAG: cpu time 1.6617: real time 1.6626
MIXING: cpu time 0.0028: real time 0.0028
--------------------------------------------
LOOP: cpu time 72.4391: real time 72.6440
Broyden mixing:
rms(total) = 0.39480E-02 rms(broyden)= 0.39473E-02
rms(prec ) = 0.44074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8123
1.0639 2.3499 2.3499 1.4854
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42327066
-V(xc)+E(xc) XCENC = 1.57974023
PAW double counting = 10.66042861 -10.64378773
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64606349
---------------------------------------------------
free energy TOTEN = -23.47295303 eV
energy without entropy = -23.47295303
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 0.1754: real time 0.1759
HAMIL1: cpu time 16.4857: real time 16.4987
LRDIAG: cpu time 1.6263: real time 1.6274
LRDIIS: cpu time 49.2317: real time 49.4198
LRDIAG: cpu time 1.6201: real time 1.6216
MIXING: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 72.4164: real time 72.6230
Broyden mixing:
rms(total) = 0.18623E-02 rms(broyden)= 0.18620E-02
rms(prec ) = 0.20759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9006
2.7854 2.4814 0.9731 1.8859 1.3774
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43090575
-V(xc)+E(xc) XCENC = 1.58588094
PAW double counting = 10.56037682 -10.54380656
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64659318
---------------------------------------------------
free energy TOTEN = -23.47504773 eV
energy without entropy = -23.47504773
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 0.2156: real time 0.2159
HAMIL1: cpu time 16.4022: real time 16.4188
LRDIAG: cpu time 1.6262: real time 1.6271
LRDIIS: cpu time 50.3793: real time 50.4474
LRDIAG: cpu time 1.6145: real time 1.6449
MIXING: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 73.4299: real time 73.5500
Broyden mixing:
rms(total) = 0.30173E-03 rms(broyden)= 0.30160E-03
rms(prec ) = 0.40159E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7605
2.7812 2.4193 1.9457 0.9666 1.2250 1.2250
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43429698
-V(xc)+E(xc) XCENC = 1.58946547
PAW double counting = 10.47281262 -10.45630752
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64828969
---------------------------------------------------
free energy TOTEN = -23.47661609 eV
energy without entropy = -23.47661609
----------------------------------------- Iteration 3( 9) ---------------------------------------
POT+DIJ: cpu time 0.1744: real time 0.1749
HAMIL1: cpu time 16.4182: real time 16.4368
LRDIAG: cpu time 1.6261: real time 1.6271
LRDIIS: cpu time 51.3324: real time 51.4832
LRDIAG: cpu time 1.6587: real time 1.6600
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 74.3917: real time 74.5673
Broyden mixing:
rms(total) = 0.12121E-03 rms(broyden)= 0.12115E-03
rms(prec ) = 0.14294E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7885
2.8892 2.4408 2.0234 1.8603 1.1884 1.1884 0.9291
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43495630
-V(xc)+E(xc) XCENC = 1.58980021
PAW double counting = 10.47540178 -10.45889344
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64802156
---------------------------------------------------
free energy TOTEN = -23.47666931 eV
energy without entropy = -23.47666931
----------------------------------------- Iteration 3( 10) ---------------------------------------
POT+DIJ: cpu time 0.1851: real time 0.1887
HAMIL1: cpu time 16.3358: real time 16.3886
LRDIAG: cpu time 1.6643: real time 1.6653
LRDIIS: cpu time 53.2933: real time 53.4529
LRDIAG: cpu time 1.6151: real time 1.6159
MIXING: cpu time 0.0033: real time 0.0032
--------------------------------------------
LOOP: cpu time 76.2704: real time 76.4916
Broyden mixing:
rms(total) = 0.54672E-04 rms(broyden)= 0.54662E-04
rms(prec ) = 0.67664E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7614
2.9357 2.5717 2.4253 1.9405 1.2385 1.1632 0.9718 0.8444
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43494422
-V(xc)+E(xc) XCENC = 1.58986612
PAW double counting = 10.47524469 -10.45873487
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64814939
---------------------------------------------------
free energy TOTEN = -23.47671766 eV
energy without entropy = -23.47671766
----------------------------------------- Iteration 3( 11) ---------------------------------------
POT+DIJ: cpu time 0.1748: real time 0.1754
HAMIL1: cpu time 16.4393: real time 16.4506
LRDIAG: cpu time 1.6693: real time 1.6703
LRDIIS: cpu time 54.9933: real time 55.1520
LRDIAG: cpu time 1.6584: real time 1.6592
MIXING: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 78.1290: real time 78.3035
Broyden mixing:
rms(total) = 0.93374E-05 rms(broyden)= 0.93210E-05
rms(prec ) = 0.12268E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7175
2.9005 2.6651 2.4439 1.9284 1.4129 1.2500 1.1067 0.9567 0.7935
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43493641
-V(xc)+E(xc) XCENC = 1.58986643
PAW double counting = 10.47641775 -10.45990649
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64816478
---------------------------------------------------
free energy TOTEN = -23.47672350 eV
energy without entropy = -23.47672350
----------------------------------------- Iteration 3( 12) ---------------------------------------
POT+DIJ: cpu time 0.1749: real time 0.1752
HAMIL1: cpu time 16.3274: real time 16.3868
LRDIAG: cpu time 1.6253: real time 1.6265
LRDIIS: cpu time 58.1476: real time 58.2156
LRDIAG: cpu time 1.6170: real time 1.6181
MIXING: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 81.0923: real time 81.2242
Broyden mixing:
rms(total) = 0.48904E-05 rms(broyden)= 0.48899E-05
rms(prec ) = 0.59935E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7113
2.9773 2.7071 2.4453 1.9659 1.8182 1.2314 1.2314 0.9909 0.9573 0.7880
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43494107
-V(xc)+E(xc) XCENC = 1.58986636
PAW double counting = 10.47670122 -10.46018993
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64815925
---------------------------------------------------
free energy TOTEN = -23.47672267 eV
energy without entropy = -23.47672267
----------------------------------------- Iteration 3( 13) ---------------------------------------
POT+DIJ: cpu time 0.1758: real time 0.1759
HAMIL1: cpu time 16.3895: real time 16.4482
LRDIAG: cpu time 1.6555: real time 1.6573
LRDIIS: cpu time 59.8432: real time 59.9183
LRDIAG: cpu time 1.6463: real time 1.6473
MIXING: cpu time 0.0035: real time 0.0035
--------------------------------------------
LOOP: cpu time 82.9031: real time 83.0425
Broyden mixing:
rms(total) = 0.33614E-05 rms(broyden)= 0.33597E-05
rms(prec ) = 0.44036E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7058
3.0488 2.7975 2.4593 2.2737 1.9469 1.2595 1.2595 0.9634 0.9967 0.9967
0.7623
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43494091
-V(xc)+E(xc) XCENC = 1.58986730
PAW double counting = 10.47679473 -10.46028342
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64816115
---------------------------------------------------
free energy TOTEN = -23.47672346 eV
energy without entropy = -23.47672346
----------------------------------------- Iteration 3( 14) ---------------------------------------
POT+DIJ: cpu time 0.1748: real time 0.1750
HAMIL1: cpu time 16.4371: real time 16.4500
LRDIAG: cpu time 1.6615: real time 1.6620
LRDIIS: cpu time 61.0513: real time 61.1388
LRDIAG: cpu time 1.6129: real time 1.6135
MIXING: cpu time 0.0036: real time 0.0036
--------------------------------------------
LOOP: cpu time 84.0979: real time 84.2123
Broyden mixing:
rms(total) = 0.67180E-06 rms(broyden)= 0.67054E-06
rms(prec ) = 0.83619E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6529
3.0306 2.7479 2.4036 2.3379 1.9211 1.3186 1.3186 1.0898 1.0898 0.9141
0.9141 0.7491
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43494045
-V(xc)+E(xc) XCENC = 1.58986683
PAW double counting = 10.47680940 -10.46029818
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64816109
---------------------------------------------------
free energy TOTEN = -23.47672349 eV
energy without entropy = -23.47672349
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.000 -0.000 46.555
dielectric tensor component 3 : 0.000 -0.000 7.306
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0563: real time 0.0563
FORNL : cpu time 19.8664: real time 19.8835
STRESS: cpu time 53.7120: real time 53.7915
FORCOR: cpu time 0.1216: real time 0.1216
OFIELD: cpu time 0.0007: real time 0.0007
FORLOC: cpu time 0.0556: real time 0.0556
FORNL : cpu time 19.8153: real time 19.8688
STRESS: cpu time 53.7654: real time 53.8102
FORCOR: cpu time 0.1216: real time 0.1216
OFIELD: cpu time 0.0007: real time 0.0007
FORNLD: cpu time 49.6958: real time 49.8179
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
43.44276 0.00011 -0.00008 ( 1.94504 -0.00000 -0.00000)
0.00010 43.44432 -0.00023 ( -0.00000 1.94504 -0.00000)
-0.00004 -0.00011-81.63128 ( -0.00000 -0.00000 -3.82873)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.52103 0.00000 -0.00000
0.00000 0.52105 -0.00000
-0.00000 -0.00000 -0.97905
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.89144 2.52712 -0.00003 -0.00002 2.58654 ( 0.21276 4.00000)
1.54402 4.45720 7.58202 -0.00001 0.00001 2.58651 ( 0.21276 4.00000)
0.00000 0.00000 10.10839 0.00003 0.00000 2.94400 ( 0.21291 4.00000)
0.00000 10.69730 5.05349 0.00002 -0.00001 2.94400 ( 0.21291 4.00000)
0.00000 3.56577 2.52712 -0.00000 -0.00000 2.58653 ( 0.21276 4.00000)
0.00000 1.78288 7.58202 0.00001 -0.00000 2.58652 ( 0.21276 4.00000)
1.54402 2.67433 10.10839 -0.00000 0.00000 2.94397 ( 0.21291 4.00000)
1.54402 2.67433 5.05349 0.00000 0.00002 2.94399 ( 0.21291 4.00000)
1.54402 6.24010 2.52712 -0.00000 -0.00000 2.58652 ( 0.21276 4.00000)
1.54402 9.80585 7.58202 -0.00000 0.00000 2.58654 ( 0.21276 4.00000)
0.00000 5.34865 10.10839 0.00001 -0.00000 2.94400 ( 0.21291 4.00000)
0.00000 5.34865 5.05349 0.00001 0.00001 2.94401 ( 0.21291 4.00000)
0.00000 8.91442 2.52712 0.00000 0.00000 2.58653 ( 0.21276 4.00000)
0.00000 7.13153 7.58202 0.00003 0.00000 2.58652 ( 0.21276 4.00000)
1.54402 8.02298 10.10839 0.00001 0.00001 2.94400 ( 0.21291 4.00000)
1.54402 8.02298 5.05349 -0.00001 0.00001 2.94400 ( 0.21291 4.00000)
4.63208 0.89144 2.52712 0.00001 0.00001 2.58652 ( 0.21276 4.00000)
4.63208 4.45720 7.58202 -0.00002 -0.00001 2.58650 ( 0.21276 4.00000)
3.08805 0.00000 10.10839 -0.00000 0.00003 2.94399 ( 0.21291 4.00000)
3.08805 10.69730 5.05349 -0.00002 0.00001 2.94402 ( 0.21291 4.00000)
3.08805 3.56577 2.52712 0.00001 0.00002 2.58653 ( 0.21276 4.00000)
3.08805 1.78288 7.58202 0.00001 -0.00000 2.58651 ( 0.21276 4.00000)
4.63208 2.67433 10.10839 -0.00003 0.00001 2.94402 ( 0.21291 4.00000)
4.63208 2.67433 5.05349 -0.00000 0.00002 2.94403 ( 0.21291 4.00000)
4.63208 6.24010 2.52712 -0.00002 0.00000 2.58653 ( 0.21276 4.00000)
4.63208 9.80585 7.58202 0.00004 0.00000 2.58651 ( 0.21276 4.00000)
3.08805 5.34865 10.10839 0.00001 0.00000 2.94402 ( 0.21291 4.00000)
3.08805 5.34865 5.05349 -0.00000 0.00001 2.94403 ( 0.21291 4.00000)
3.08805 8.91442 2.52712 -0.00001 0.00001 2.58650 ( 0.21276 4.00000)
3.08805 7.13153 7.58202 -0.00000 0.00001 2.58650 ( 0.21276 4.00000)
4.63208 8.02298 10.10839 0.00001 -0.00001 2.94399 ( 0.21291 4.00000)
4.63208 8.02298 5.05349 -0.00000 -0.00000 2.94400 ( 0.21291 4.00000)
7.72012 0.89144 2.52712 -0.00001 0.00002 2.58656 ( 0.21276 4.00000)
7.72012 4.45720 7.58202 0.00001 0.00001 2.58653 ( 0.21276 4.00000)
6.17610 0.00000 10.10839 -0.00001 -0.00002 2.94398 ( 0.21291 4.00000)
6.17610 10.69730 5.05349 0.00001 0.00003 2.94403 ( 0.21291 4.00000)
6.17610 3.56577 2.52712 0.00000 0.00000 2.58652 ( 0.21276 4.00000)
6.17610 1.78288 7.58202 -0.00001 0.00000 2.58650 ( 0.21276 4.00000)
7.72012 2.67433 10.10839 -0.00000 -0.00002 2.94400 ( 0.21291 4.00000)
7.72012 2.67433 5.05349 0.00002 0.00001 2.94400 ( 0.21291 4.00000)
7.72012 6.24010 2.52712 -0.00001 0.00002 2.58656 ( 0.21276 4.00000)
7.72012 9.80585 7.58202 0.00001 -0.00001 2.58652 ( 0.21276 4.00000)
6.17610 5.34865 10.10839 0.00001 0.00002 2.94399 ( 0.21291 4.00000)
6.17610 5.34865 5.05349 -0.00000 -0.00001 2.94401 ( 0.21291 4.00000)
6.17610 8.91442 2.52712 -0.00001 -0.00000 2.58653 ( 0.21276 4.00000)
6.17610 7.13153 7.58202 -0.00001 -0.00001 2.58650 ( 0.21276 4.00000)
7.72012 8.02298 10.10839 0.00000 0.00002 2.94399 ( 0.21291 4.00000)
7.72012 8.02298 5.05349 0.00003 -0.00000 2.94402 ( 0.21291 4.00000)
10.80818 0.89144 2.52712 0.00001 0.00002 2.58652 ( 0.21276 4.00000)
10.80818 4.45720 7.58202 0.00002 -0.00001 2.58651 ( 0.21276 4.00000)
9.26415 0.00000 10.10839 -0.00002 -0.00000 2.94402 ( 0.21291 4.00000)
9.26415 10.69730 5.05349 -0.00001 0.00001 2.94401 ( 0.21291 4.00000)
9.26415 3.56577 2.52712 -0.00002 -0.00002 2.58651 ( 0.21276 4.00000)
9.26415 1.78288 7.58202 -0.00002 -0.00001 2.58650 ( 0.21276 4.00000)
10.80818 2.67433 10.10839 0.00002 0.00002 2.94402 ( 0.21291 4.00000)
10.80818 2.67433 5.05349 -0.00001 0.00001 2.94402 ( 0.21291 4.00000)
10.80818 6.24010 2.52712 -0.00001 0.00002 2.58653 ( 0.21276 4.00000)
10.80818 9.80585 7.58202 -0.00001 -0.00002 2.58649 ( 0.21276 4.00000)
9.26415 5.34865 10.10839 -0.00000 0.00001 2.94398 ( 0.21291 4.00000)
9.26415 5.34865 5.05349 -0.00002 0.00002 2.94399 ( 0.21291 4.00000)
9.26415 8.91442 2.52712 0.00001 0.00002 2.58653 ( 0.21276 4.00000)
9.26415 7.13153 7.58202 -0.00001 0.00002 2.58651 ( 0.21276 4.00000)
10.80818 8.02298 10.10839 -0.00001 0.00002 2.94400 ( 0.21291 4.00000)
10.80818 8.02298 5.05349 -0.00000 0.00001 2.94402 ( 0.21291 4.00000)
1.54402 0.89146 4.44574 -0.00002 -0.00002 -2.69831 ( -0.08977 4.00000)
1.54402 4.45719 9.50064 0.00001 -0.00001 -2.69829 ( -0.08977 4.00000)
0.00000 10.69730 1.87353 0.00002 -0.00002 -2.82922 ( -0.08945 4.00000)
0.00000 0.00000 6.92843 0.00004 0.00001 -2.82927 ( -0.08945 4.00000)
0.00000 3.56578 4.44574 0.00002 0.00003 -2.69827 ( -0.08977 4.00000)
0.00000 1.78287 9.50064 0.00001 -0.00003 -2.69832 ( -0.08977 4.00000)
1.54402 2.67433 1.87353 -0.00003 -0.00000 -2.82921 ( -0.08945 4.00000)
1.54402 2.67433 6.92843 -0.00001 -0.00001 -2.82923 ( -0.08945 4.00000)
1.54402 6.24011 4.44574 -0.00000 -0.00004 -2.69824 ( -0.08977 4.00000)
1.54402 9.80584 9.50064 -0.00006 -0.00000 -2.69825 ( -0.08977 4.00000)
0.00000 5.34865 1.87353 0.00003 0.00005 -2.82924 ( -0.08945 4.00000)
0.00000 5.34865 6.92843 0.00001 0.00000 -2.82922 ( -0.08945 4.00000)
0.00000 8.91443 4.44574 0.00001 0.00001 -2.69827 ( -0.08977 4.00000)
0.00000 7.13152 9.50064 0.00004 0.00001 -2.69826 ( -0.08977 4.00000)
1.54402 8.02298 1.87353 0.00001 -0.00001 -2.82922 ( -0.08945 4.00000)
1.54402 8.02298 6.92843 -0.00005 0.00004 -2.82922 ( -0.08945 4.00000)
4.63208 0.89146 4.44574 0.00001 0.00002 -2.69822 ( -0.08977 4.00000)
4.63208 4.45719 9.50064 -0.00003 -0.00003 -2.69825 ( -0.08977 4.00000)
3.08805 10.69730 1.87353 0.00001 -0.00000 -2.82920 ( -0.08945 4.00000)
3.08805 0.00000 6.92843 -0.00005 0.00000 -2.82922 ( -0.08945 4.00000)
3.08805 3.56578 4.44574 -0.00001 -0.00001 -2.69827 ( -0.08977 4.00000)
3.08805 1.78287 9.50064 0.00003 -0.00000 -2.69823 ( -0.08977 4.00000)
4.63208 2.67433 1.87353 -0.00001 -0.00002 -2.82920 ( -0.08945 4.00000)
4.63208 2.67433 6.92843 -0.00002 0.00002 -2.82926 ( -0.08945 4.00000)
4.63208 6.24011 4.44574 -0.00003 0.00005 -2.69826 ( -0.08977 4.00000)
4.63208 9.80584 9.50064 0.00005 0.00002 -2.69827 ( -0.08977 4.00000)
3.08805 5.34865 1.87353 -0.00002 0.00003 -2.82924 ( -0.08945 4.00000)
3.08805 5.34865 6.92843 0.00003 -0.00000 -2.82921 ( -0.08945 4.00000)
3.08805 8.91443 4.44574 0.00002 -0.00005 -2.69827 ( -0.08977 4.00000)
3.08805 7.13152 9.50064 -0.00000 0.00005 -2.69823 ( -0.08977 4.00000)
4.63208 8.02298 1.87353 0.00006 0.00001 -2.82926 ( -0.08945 4.00000)
4.63208 8.02298 6.92843 0.00002 0.00000 -2.82923 ( -0.08945 4.00000)
7.72012 0.89146 4.44574 -0.00002 -0.00002 -2.69821 ( -0.08977 4.00000)
7.72012 4.45719 9.50064 0.00001 0.00001 -2.69822 ( -0.08977 4.00000)
6.17610 10.69730 1.87353 0.00000 0.00003 -2.82921 ( -0.08945 4.00000)
6.17610 0.00000 6.92843 0.00001 -0.00001 -2.82918 ( -0.08945 4.00000)
6.17610 3.56578 4.44574 -0.00003 -0.00002 -2.69826 ( -0.08977 4.00000)
6.17610 1.78287 9.50064 0.00003 0.00006 -2.69828 ( -0.08977 4.00000)
7.72012 2.67433 1.87353 0.00003 0.00001 -2.82915 ( -0.08945 4.00000)
7.72012 2.67433 6.92843 0.00001 -0.00001 -2.82922 ( -0.08945 4.00000)
7.72012 6.24011 4.44574 0.00005 -0.00000 -2.69820 ( -0.08977 4.00000)
7.72012 9.80584 9.50064 0.00002 0.00000 -2.69823 ( -0.08977 4.00000)
6.17610 5.34865 1.87353 -0.00001 -0.00002 -2.82918 ( -0.08945 4.00000)
6.17610 5.34865 6.92843 -0.00003 0.00004 -2.82922 ( -0.08945 4.00000)
6.17610 8.91443 4.44574 -0.00003 -0.00003 -2.69828 ( -0.08977 4.00000)
6.17610 7.13152 9.50064 -0.00001 -0.00001 -2.69828 ( -0.08977 4.00000)
7.72012 8.02298 1.87353 -0.00001 -0.00002 -2.82920 ( -0.08945 4.00000)
7.72012 8.02298 6.92843 0.00003 0.00005 -2.82919 ( -0.08945 4.00000)
10.80818 0.89146 4.44574 -0.00004 -0.00005 -2.69823 ( -0.08977 4.00000)
10.80818 4.45719 9.50064 0.00002 0.00002 -2.69823 ( -0.08977 4.00000)
9.26415 10.69730 1.87353 -0.00006 0.00004 -2.82924 ( -0.08945 4.00000)
9.26415 0.00000 6.92843 -0.00001 0.00001 -2.82922 ( -0.08945 4.00000)
9.26415 3.56578 4.44574 -0.00004 -0.00006 -2.69831 ( -0.08977 4.00000)
9.26415 1.78287 9.50064 -0.00002 -0.00001 -2.69826 ( -0.08977 4.00000)
10.80818 2.67433 1.87353 0.00006 -0.00001 -2.82924 ( -0.08945 4.00000)
10.80818 2.67433 6.92843 0.00002 0.00005 -2.82925 ( -0.08945 4.00000)
10.80818 6.24011 4.44574 -0.00000 -0.00002 -2.69827 ( -0.08977 4.00000)
10.80818 9.80584 9.50064 -0.00001 -0.00003 -2.69821 ( -0.08977 4.00000)
9.26415 5.34865 1.87353 0.00001 0.00002 -2.82920 ( -0.08945 4.00000)
9.26415 5.34865 6.92843 -0.00002 -0.00002 -2.82923 ( -0.08945 4.00000)
9.26415 8.91443 4.44574 0.00000 0.00002 -2.69827 ( -0.08977 4.00000)
9.26415 7.13152 9.50064 0.00003 -0.00001 -2.69829 ( -0.08977 4.00000)
10.80818 8.02298 1.87353 -0.00003 -0.00001 -2.82916 ( -0.08945 4.00000)
10.80818 8.02298 6.92843 0.00000 0.00000 -2.82927 ( -0.08945 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00004 0.00041 0.09752
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.012664 -0.000010 0.000001
-0.000008 7.008951 -0.000012
0.000005 0.000007 7.306262
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.012664 -0.000010 0.000001
-0.000008 7.008951 -0.000012
0.000005 0.000007 7.306262
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00112 0.00058 0.00042 0.00039 0.00004 48.62063
y 0.00040 -0.00025 0.00007 0.00005 48.61998 0.00004
z 43.44276 43.44432 -81.63128 0.00010 -0.00011 -0.00008
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00001 0.00001 0.00001 0.00000 0.00000 0.58314
y 0.00000 -0.00000 0.00000 0.00000 0.58313 0.00000
z 0.52103 0.52105 -0.97905 0.00000 -0.00000 -0.00000
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 2.65981 0.00001 0.00001
2 -0.00000 2.65969 -0.00002
3 -0.00003 -0.00002 2.58578
ion 2
1 2.65982 0.00000 0.00000
2 -0.00001 2.65972 0.00003
3 -0.00001 0.00000 2.58575
ion 3
1 2.68342 -0.00000 0.00001
2 -0.00000 2.68324 -0.00001
3 0.00003 -0.00000 2.94324
ion 4
1 2.68341 0.00000 -0.00000
2 -0.00001 2.68324 -0.00001
3 0.00002 -0.00001 2.94324
ion 5
1 2.65982 -0.00000 -0.00000
2 -0.00000 2.65968 0.00002
3 -0.00000 -0.00000 2.58577
ion 6
1 2.65981 0.00001 -0.00001
2 -0.00000 2.65971 -0.00001
3 0.00001 -0.00001 2.58576
ion 7
1 2.68343 -0.00000 0.00001
2 0.00002 2.68326 -0.00001
3 -0.00000 0.00000 2.94320
ion 8
1 2.68342 -0.00000 -0.00000
2 -0.00001 2.68325 -0.00000
3 0.00000 0.00001 2.94323
ion 9
1 2.65981 -0.00001 0.00002
2 -0.00000 2.65968 0.00001
3 -0.00000 -0.00000 2.58576
ion 10
1 2.65980 0.00001 0.00002
2 -0.00000 2.65970 0.00001
3 -0.00000 0.00000 2.58578
ion 11
1 2.68341 -0.00000 0.00000
2 0.00001 2.68323 -0.00000
3 0.00001 -0.00000 2.94323
ion 12
1 2.68343 0.00000 0.00000
2 -0.00000 2.68325 0.00000
3 0.00001 0.00001 2.94325
ion 13
1 2.65981 -0.00001 0.00001
2 0.00000 2.65967 -0.00001
3 0.00000 -0.00000 2.58577
ion 14
1 2.65981 -0.00001 -0.00001
2 -0.00001 2.65970 0.00001
3 0.00003 -0.00000 2.58576
ion 15
1 2.68343 -0.00000 -0.00001
2 0.00001 2.68324 0.00000
3 0.00000 0.00001 2.94324
ion 16
1 2.68342 -0.00000 0.00001
2 -0.00000 2.68325 0.00000
3 -0.00001 0.00000 2.94324
ion 17
1 2.65983 -0.00000 0.00000
2 -0.00000 2.65969 -0.00000
3 0.00001 0.00001 2.58575
ion 18
1 2.65980 -0.00000 0.00001
2 -0.00001 2.65971 0.00003
3 -0.00002 -0.00002 2.58574
ion 19
1 2.68341 0.00001 0.00001
2 -0.00000 2.68326 -0.00001
3 -0.00000 0.00003 2.94323
ion 20
1 2.68343 -0.00002 0.00000
2 -0.00000 2.68324 -0.00001
3 -0.00002 0.00000 2.94326
ion 21
1 2.65981 0.00001 0.00002
2 -0.00001 2.65968 -0.00002
3 0.00001 0.00001 2.58577
ion 22
1 2.65980 0.00000 -0.00000
2 0.00000 2.65972 0.00001
3 0.00001 -0.00000 2.58575
ion 23
1 2.68342 -0.00001 0.00003
2 0.00000 2.68325 -0.00002
3 -0.00003 0.00001 2.94326
ion 24
1 2.68342 -0.00001 -0.00000
2 -0.00001 2.68325 0.00000
3 -0.00000 0.00001 2.94327
ion 25
1 2.65982 -0.00001 0.00001
2 -0.00002 2.65968 -0.00000
3 -0.00002 0.00000 2.58577
ion 26
1 2.65982 0.00001 -0.00001
2 -0.00001 2.65968 0.00003
3 0.00004 -0.00000 2.58575
ion 27
1 2.68342 0.00001 0.00000
2 -0.00002 2.68324 -0.00001
3 0.00001 -0.00000 2.94326
ion 28
1 2.68341 0.00001 0.00000
2 -0.00000 2.68325 -0.00001
3 -0.00000 0.00000 2.94327
ion 29
1 2.65982 -0.00001 0.00001
2 -0.00000 2.65968 -0.00000
3 -0.00001 0.00001 2.58574
ion 30
1 2.65981 -0.00001 -0.00000
2 -0.00001 2.65972 0.00001
3 -0.00000 0.00000 2.58574
ion 31
1 2.68342 -0.00002 0.00000
2 -0.00002 2.68324 -0.00001
3 0.00001 -0.00001 2.94323
ion 32
1 2.68342 0.00001 -0.00000
2 0.00000 2.68324 0.00000
3 -0.00000 -0.00001 2.94324
ion 33
1 2.65981 -0.00000 0.00000
2 0.00001 2.65968 0.00000
3 -0.00001 0.00001 2.58580
ion 34
1 2.65981 0.00002 0.00001
2 -0.00000 2.65972 -0.00001
3 0.00001 0.00001 2.58577
ion 35
1 2.68343 -0.00001 0.00001
2 0.00001 2.68323 -0.00001
3 -0.00001 -0.00003 2.94322
ion 36
1 2.68342 -0.00000 0.00000
2 0.00000 2.68323 -0.00001
3 0.00001 0.00003 2.94326
ion 37
1 2.65983 -0.00001 -0.00001
2 0.00001 2.65968 0.00000
3 0.00000 0.00000 2.58576
ion 38
1 2.65982 -0.00001 -0.00000
2 0.00000 2.65973 0.00001
3 -0.00001 0.00000 2.58574
ion 39
1 2.68343 0.00000 0.00001
2 -0.00001 2.68323 -0.00001
3 -0.00000 -0.00002 2.94324
ion 40
1 2.68341 0.00000 -0.00002
2 -0.00000 2.68325 0.00001
3 0.00002 0.00000 2.94324
ion 41
1 2.65982 0.00001 -0.00000
2 -0.00001 2.65969 -0.00001
3 -0.00001 0.00002 2.58579
ion 42
1 2.65981 -0.00000 0.00001
2 -0.00000 2.65970 0.00002
3 0.00001 -0.00001 2.58576
ion 43
1 2.68343 0.00000 0.00000
2 0.00001 2.68323 -0.00001
3 0.00000 0.00002 2.94323
ion 44
1 2.68340 -0.00001 -0.00001
2 0.00001 2.68323 0.00000
3 -0.00001 -0.00001 2.94325
ion 45
1 2.65983 0.00000 -0.00000
2 0.00001 2.65970 0.00001
3 -0.00001 -0.00001 2.58577
ion 46
1 2.65981 0.00001 0.00001
2 0.00000 2.65970 -0.00001
3 -0.00001 -0.00001 2.58574
ion 47
1 2.68342 0.00001 0.00000
2 0.00000 2.68326 -0.00002
3 0.00000 0.00002 2.94322
ion 48
1 2.68341 0.00001 -0.00001
2 -0.00001 2.68326 0.00001
3 0.00003 -0.00001 2.94326
ion 49
1 2.65981 0.00000 0.00000
2 0.00001 2.65968 -0.00001
3 0.00001 0.00002 2.58575
ion 50
1 2.65980 0.00000 -0.00000
2 -0.00001 2.65971 -0.00001
3 0.00002 -0.00002 2.58574
ion 51
1 2.68343 0.00001 0.00000
2 0.00001 2.68323 -0.00001
3 -0.00002 -0.00001 2.94326
ion 52
1 2.68342 0.00000 -0.00000
2 0.00001 2.68325 0.00001
3 -0.00001 0.00001 2.94325
ion 53
1 2.65982 -0.00001 0.00001
2 -0.00000 2.65967 0.00002
3 -0.00002 -0.00002 2.58575
ion 54
1 2.65983 -0.00001 0.00002
2 -0.00001 2.65971 0.00001
3 -0.00002 -0.00002 2.58574
ion 55
1 2.68340 -0.00001 -0.00001
2 -0.00000 2.68323 -0.00001
3 0.00002 0.00001 2.94325
ion 56
1 2.68341 -0.00001 0.00000
2 0.00000 2.68324 -0.00001
3 -0.00001 0.00001 2.94326
ion 57
1 2.65982 0.00001 -0.00003
2 0.00002 2.65968 -0.00001
3 -0.00001 0.00002 2.58577
ion 58
1 2.65981 -0.00001 0.00001
2 -0.00001 2.65972 0.00002
3 -0.00001 -0.00002 2.58573
ion 59
1 2.68343 0.00001 0.00001
2 -0.00001 2.68325 -0.00001
3 -0.00000 0.00001 2.94322
ion 60
1 2.68343 -0.00002 0.00001
2 -0.00000 2.68324 0.00001
3 -0.00002 0.00001 2.94323
ion 61
1 2.65982 -0.00001 -0.00000
2 0.00000 2.65968 -0.00001
3 0.00001 0.00001 2.58577
ion 62
1 2.65982 -0.00000 -0.00000
2 -0.00001 2.65970 0.00000
3 -0.00001 0.00002 2.58574
ion 63
1 2.68342 0.00001 0.00001
2 0.00001 2.68325 -0.00001
3 -0.00001 0.00002 2.94324
ion 64
1 2.68340 -0.00001 0.00001
2 0.00000 2.68325 0.00000
3 -0.00000 0.00001 2.94325
ion 65
1 -2.69771 0.00001 0.00002
2 -0.00000 -2.69758 0.00001
3 -0.00002 -0.00003 -2.69907
ion 66
1 -2.69772 -0.00001 -0.00000
2 0.00001 -2.69766 -0.00000
3 0.00001 -0.00001 -2.69905
ion 67
1 -2.64552 0.00002 -0.00002
2 -0.00002 -2.64528 -0.00002
3 0.00002 -0.00002 -2.82999
ion 68
1 -2.64550 -0.00002 -0.00001
2 -0.00001 -2.64533 -0.00003
3 0.00004 0.00001 -2.83004
ion 69
1 -2.69772 -0.00001 -0.00001
2 0.00001 -2.69763 -0.00001
3 0.00002 0.00002 -2.69903
ion 70
1 -2.69773 0.00003 -0.00001
2 -0.00001 -2.69767 0.00001
3 0.00001 -0.00003 -2.69908
ion 71
1 -2.64549 -0.00001 0.00001
2 -0.00000 -2.64528 -0.00002
3 -0.00003 -0.00001 -2.82997
ion 72
1 -2.64551 0.00001 -0.00000
2 -0.00001 -2.64534 0.00001
3 -0.00001 -0.00001 -2.83000
ion 73
1 -2.69770 -0.00000 0.00001
2 0.00000 -2.69763 0.00004
3 -0.00000 -0.00005 -2.69900
ion 74
1 -2.69775 -0.00002 -0.00000
2 0.00003 -2.69762 0.00003
3 -0.00006 -0.00001 -2.69901
ion 75
1 -2.64552 0.00001 0.00001
2 -0.00001 -2.64532 -0.00002
3 0.00003 0.00005 -2.83001
ion 76
1 -2.64551 0.00003 -0.00000
2 0.00001 -2.64534 0.00003
3 0.00001 0.00000 -2.82999
ion 77
1 -2.69769 -0.00000 -0.00001
2 0.00001 -2.69764 -0.00002
3 0.00001 0.00001 -2.69903
ion 78
1 -2.69773 -0.00002 -0.00002
2 0.00002 -2.69764 0.00000
3 0.00004 0.00000 -2.69902
ion 79
1 -2.64554 -0.00003 0.00000
2 0.00000 -2.64531 -0.00000
3 0.00001 -0.00001 -2.82998
ion 80
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ion 81
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ion 82
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ion 83
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ion 84
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ion 85
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ion 86
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ion 87
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ion 88
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ion 89
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ion 90
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ion 91
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ion 92
1 -2.64549 0.00001 -0.00000
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ion 93
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ion 94
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ion 95
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ion 96
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ion 100
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ion 101
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ion 102
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ion 103
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ion 104
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ion 105
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ion 106
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ion 108
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ion 109
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ion 110
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ion 111
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ion 112
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ion 113
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ion 114
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ion 115
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ion 116
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ion 117
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ion 118
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ion 119
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ion 120
1 -2.64552 0.00000 -0.00001
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ion 121
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ion 122
1 -2.69777 0.00001 -0.00004
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ion 123
1 -2.64550 0.00001 -0.00003
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3 0.00001 0.00002 -2.82996
ion 124
1 -2.64552 -0.00001 0.00001
2 -0.00000 -2.64532 -0.00003
3 -0.00002 -0.00003 -2.82999
ion 125
1 -2.69770 0.00003 -0.00002
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3 0.00000 0.00001 -2.69903
ion 126
1 -2.69772 0.00001 0.00000
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ion 127
1 -2.64550 0.00000 0.00001
2 -0.00000 -2.64529 -0.00006
3 -0.00003 -0.00002 -2.82992
ion 128
1 -2.64550 -0.00001 -0.00001
2 -0.00001 -2.64532 -0.00000
3 0.00000 0.00000 -2.83003
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 8868.8697: real time 8887.4416
4ORBIT: cpu time 0.0000: real time 0.0000
total amount of memory used by VASP MPI-rank0 220748. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 93327. kBytes
fftplans : 5705. kBytes
grid : 23210. kBytes
one-center: 393. kBytes
wavefun : 68113. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 8881.937
User time (sec): 8838.982
System time (sec): 42.955
Elapsed time (sec): 8900.839
Maximum memory used (kb): 629664.
Average memory used (kb): N/A
Minor page faults: 2293354
Major page faults: 2
Voluntary context switches: 10739
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