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ufo/test/raman-extract/0/10/OUTCAR
chn f871c28768 修改拉曼输出文件布局
2024-12-22 15:53:11 +08:00

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vasp.6.4.2 20Jul23 (build Jun 11 2024 05:00:41) complex
executed on LinuxNV date 2024.11.23 03:55:49
running 1 mpi-ranks, with 1 threads/rank, on 1 nodes
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
OpenACC runtime initialized ... 1 GPUs detected
--------------------------------------------------------------------------------------------------------
INCAR:
LWAVE = F
LCHARG = F
LELF = F
LEPSILON = T
LCALCEPS = F
PREC = Accurate
EDIFF = 1E-9
ISIF = 3
IBRION = -1
ISMEAR = 0
VOSKOWN = 1
ISYM = 0
LREAL = F
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
VRHFIN =Si: s2p2
LEXCH = PE
EATOM = 103.0669 eV, 7.5752 Ry
TITEL = PAW_PBE Si 05Jan2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 28.085; ZVAL = 4.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A)
ENMAX = 245.345; ENMIN = 184.009 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 322.069
DEXC = 0.000
RMAX = 1.950 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.993 radius for radial grids
RDEPT = 1.837 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -1785.8828 2.0000
2 0 0.50 -139.4969 2.0000
2 1 1.50 -95.5546 6.0000
3 0 0.50 -10.8127 2.0000
3 1 0.50 -4.0811 2.0000
3 2 1.50 -4.0817 0.0000
Description
l E TYP RCUT TYP RCUT
0 -10.8127223 23 1.900
0 -7.6451159 23 1.900
1 -4.0811372 23 1.900
1 2.4879257 23 1.900
2 -4.0817478 7 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
VRHFIN =C: s2p2
LEXCH = PE
EATOM = 147.1560 eV, 10.8157 Ry
TITEL = PAW_PBE C 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 12.011; ZVAL = 4.000 mass and valenz
RCORE = 1.500 outmost cutoff radius
RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 644.873
DEXC = 0.000
RMAX = 1.529 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.501 radius for radial grids
RDEPT = 1.300 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -273.3789 2.0000
2 0 0.50 -13.7508 2.0000
2 1 0.50 -5.2854 2.0000
3 2 1.50 -5.4423 0.0000
Description
l E TYP RCUT TYP RCUT
0 -13.7508458 23 1.200
0 -8.2022199 23 1.200
1 -5.2854383 23 1.500
1 34.0145650 23 1.500
2 -5.4423304 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: some random comment to make VASP happy
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
VTST: version 4.1, (05/19/21)
CHAIN: initializing optimizer
OPT: Using VASP Dynamics algorithm
CHAIN: Read ICHAIN 0
POSCAR: some random comment to make VASP happy
positions in direct lattice
No initial velocities read in
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.126 0.083 0.250- 83 1.89 71 1.89 67 1.89 65 1.90 19 3.08 4 3.09 21 3.09 5 3.09
17 3.09 49 3.09 29 3.09 13 3.09 8 3.09 7 3.09 20 3.10 3 3.11
2 0.124 0.417 0.750- 76 1.89 72 1.89 92 1.89 66 1.90 12 3.08 27 3.09 14 3.09 6 3.09
22 3.09 30 3.09 18 3.09 50 3.09 7 3.09 8 3.09 11 3.10 28 3.11
3 0.998 0.000 1.000- 122 1.89 70 1.89 74 1.89 67 1.90 49 3.08 58 3.09 55 3.09 63 3.09
7 3.09 15 3.09 51 3.09 19 3.09 6 3.09 13 3.09 10 3.10 1 3.11
4 0.002 0.000 0.500- 65 1.89 77 1.89 113 1.89 68 1.90 10 3.08 1 3.09 8 3.09 56 3.09
16 3.09 64 3.09 20 3.09 52 3.09 13 3.09 6 3.09 49 3.10 58 3.11
5 0.001 0.333 0.250- 71 1.89 75 1.89 119 1.89 69 1.90 7 3.08 56 3.09 49 3.09 1 3.09
57 3.09 9 3.09 53 3.09 21 3.09 12 3.09 11 3.09 8 3.10 55 3.11
6 0.999 0.167 0.750- 120 1.89 68 1.89 72 1.89 70 1.90 56 3.08 7 3.09 10 3.09 2 3.09
50 3.09 58 3.09 22 3.09 54 3.09 3 3.09 4 3.09 55 3.10 8 3.11
7 0.123 0.250 1.000- 70 1.89 66 1.89 86 1.89 71 1.90 5 3.08 6 3.09 19 3.09 27 3.09
3 3.09 11 3.09 23 3.09 55 3.09 2 3.09 1 3.09 22 3.10 21 3.11
8 0.127 0.250 0.500- 85 1.89 65 1.89 69 1.89 72 1.90 22 3.08 21 3.09 4 3.09 20 3.09
12 3.09 28 3.09 24 3.09 56 3.09 1 3.09 2 3.09 5 3.10 6 3.11
9 0.126 0.583 0.250- 91 1.89 79 1.89 75 1.89 73 1.90 27 3.08 12 3.09 21 3.09 29 3.09
13 3.09 5 3.09 25 3.09 57 3.09 16 3.09 15 3.09 28 3.10 11 3.11
10 0.124 0.917 0.750- 68 1.89 80 1.89 84 1.89 74 1.90 4 3.08 19 3.09 14 3.09 6 3.09
22 3.09 30 3.09 26 3.09 58 3.09 15 3.09 16 3.09 3 3.10 20 3.11
11 0.998 0.500 1.000- 114 1.89 78 1.89 66 1.89 75 1.90 57 3.08 50 3.09 55 3.09 63 3.09
7 3.09 15 3.09 59 3.09 27 3.09 14 3.09 5 3.09 2 3.10 9 3.11
12 0.002 0.500 0.500- 73 1.89 69 1.89 121 1.89 76 1.90 2 3.08 9 3.09 8 3.09 16 3.09
56 3.09 64 3.09 28 3.09 60 3.09 5 3.09 14 3.09 57 3.10 50 3.11
13 0.001 0.833 0.250- 79 1.89 67 1.89 127 1.89 77 1.90 15 3.08 64 3.09 57 3.09 9 3.09
61 3.09 49 3.09 1 3.09 29 3.09 4 3.09 3 3.09 16 3.10 63 3.11
14 0.999 0.667 0.750- 128 1.89 76 1.89 80 1.89 78 1.90 64 3.08 15 3.09 2 3.09 10 3.09
58 3.09 50 3.09 30 3.09 62 3.09 11 3.09 12 3.09 63 3.10 16 3.11
15 0.123 0.750 1.000- 78 1.89 74 1.89 94 1.89 79 1.90 13 3.08 14 3.09 19 3.09 27 3.09
3 3.09 11 3.09 31 3.09 63 3.09 10 3.09 9 3.09 30 3.10 29 3.11
16 0.127 0.750 0.500- 93 1.89 73 1.89 77 1.89 80 1.90 30 3.08 29 3.09 12 3.09 28 3.09
4 3.09 20 3.09 32 3.09 64 3.09 9 3.09 10 3.09 13 3.10 14 3.11
17 0.376 0.083 0.250- 99 1.89 87 1.89 83 1.89 81 1.90 35 3.08 20 3.09 21 3.09 37 3.09
1 3.09 33 3.09 29 3.09 45 3.09 24 3.09 23 3.09 36 3.10 19 3.11
18 0.374 0.417 0.750- 92 1.89 88 1.89 108 1.89 82 1.90 28 3.08 43 3.09 30 3.09 38 3.09
22 3.09 46 3.09 34 3.09 2 3.09 23 3.09 24 3.09 27 3.10 44 3.11
19 0.248 0.000 1.000- 74 1.89 86 1.89 90 1.89 83 1.90 1 3.08 10 3.09 7 3.09 15 3.09
23 3.09 31 3.09 35 3.09 3 3.09 22 3.09 29 3.09 26 3.10 17 3.11
20 0.252 0.000 0.500- 81 1.89 93 1.89 65 1.89 84 1.90 26 3.08 17 3.09 24 3.09 8 3.09
16 3.09 32 3.09 4 3.09 36 3.09 29 3.09 22 3.09 1 3.10 10 3.11
21 0.251 0.333 0.250- 87 1.89 91 1.89 71 1.89 85 1.90 23 3.08 8 3.09 17 3.09 1 3.09
9 3.09 25 3.09 37 3.09 5 3.09 28 3.09 27 3.09 24 3.10 7 3.11
22 0.249 0.167 0.750- 72 1.89 84 1.89 88 1.89 86 1.90 8 3.08 23 3.09 10 3.09 18 3.09
2 3.09 26 3.09 6 3.09 38 3.09 19 3.09 20 3.09 7 3.10 24 3.11
23 0.373 0.250 1.000- 86 1.89 82 1.89 102 1.89 87 1.90 21 3.08 22 3.09 19 3.09 27 3.09
35 3.09 43 3.09 39 3.09 7 3.09 18 3.09 17 3.09 38 3.10 37 3.11
24 0.377 0.250 0.500- 101 1.89 81 1.89 85 1.89 88 1.90 38 3.08 37 3.09 20 3.09 36 3.09
28 3.09 44 3.09 40 3.09 8 3.09 17 3.09 18 3.09 21 3.10 22 3.11
25 0.376 0.583 0.250- 107 1.89 95 1.89 91 1.89 89 1.90 43 3.08 28 3.09 29 3.09 37 3.09
21 3.09 45 3.09 9 3.09 41 3.09 32 3.09 31 3.09 44 3.10 27 3.11
26 0.374 0.917 0.750- 84 1.89 96 1.89 100 1.89 90 1.90 20 3.08 35 3.09 30 3.09 22 3.09
38 3.09 46 3.09 42 3.09 10 3.09 31 3.09 32 3.09 19 3.10 36 3.11
27 0.248 0.500 1.000- 66 1.89 94 1.89 82 1.89 91 1.90 9 3.08 2 3.09 7 3.09 15 3.09
23 3.09 31 3.09 43 3.09 11 3.09 30 3.09 21 3.09 18 3.10 25 3.11
28 0.252 0.500 0.500- 89 1.89 85 1.89 73 1.89 92 1.90 18 3.08 25 3.09 8 3.09 24 3.09
16 3.09 32 3.09 12 3.09 44 3.09 21 3.09 30 3.09 9 3.10 2 3.11
29 0.251 0.833 0.250- 95 1.89 83 1.89 79 1.89 93 1.90 31 3.08 16 3.09 25 3.09 9 3.09
45 3.09 17 3.09 1 3.09 13 3.09 20 3.09 19 3.09 32 3.10 15 3.11
30 0.249 0.667 0.750- 80 1.89 92 1.89 96 1.89 94 1.90 16 3.08 31 3.09 2 3.09 18 3.09
26 3.09 10 3.09 14 3.09 46 3.09 27 3.09 28 3.09 15 3.10 32 3.11
31 0.373 0.750 1.000- 94 1.89 90 1.89 110 1.89 95 1.90 29 3.08 30 3.09 19 3.09 27 3.09
35 3.09 43 3.09 15 3.09 47 3.09 26 3.09 25 3.09 46 3.10 45 3.11
32 0.377 0.750 0.500- 109 1.89 89 1.89 93 1.89 96 1.90 46 3.08 45 3.09 28 3.09 44 3.09
36 3.09 20 3.09 16 3.09 48 3.09 25 3.09 26 3.09 29 3.10 30 3.11
33 0.626 0.083 0.250- 115 1.89 103 1.89 99 1.89 97 1.90 51 3.08 36 3.09 37 3.09 53 3.09
17 3.09 49 3.09 45 3.09 61 3.09 40 3.09 39 3.09 52 3.10 35 3.11
34 0.624 0.417 0.750- 108 1.89 104 1.89 124 1.89 98 1.90 44 3.08 59 3.09 46 3.09 54 3.09
38 3.09 62 3.09 50 3.09 18 3.09 39 3.09 40 3.09 43 3.10 60 3.11
35 0.498 0.000 1.000- 90 1.89 102 1.89 106 1.89 99 1.90 17 3.08 26 3.09 23 3.09 31 3.09
39 3.09 47 3.09 19 3.09 51 3.09 38 3.09 45 3.09 42 3.10 33 3.11
36 0.502 0.000 0.500- 97 1.89 109 1.89 81 1.89 100 1.90 42 3.08 33 3.09 40 3.09 24 3.09
32 3.09 48 3.09 20 3.09 52 3.09 45 3.09 38 3.09 17 3.10 26 3.11
37 0.501 0.333 0.250- 103 1.89 107 1.89 87 1.89 101 1.90 39 3.08 24 3.09 33 3.09 17 3.09
25 3.09 41 3.09 21 3.09 53 3.09 44 3.09 43 3.09 40 3.10 23 3.11
38 0.499 0.167 0.750- 88 1.89 100 1.89 104 1.89 102 1.90 24 3.08 39 3.09 26 3.09 34 3.09
18 3.09 42 3.09 22 3.09 54 3.09 35 3.09 36 3.09 23 3.10 40 3.11
39 0.623 0.250 1.000- 102 1.89 98 1.89 118 1.89 103 1.90 37 3.08 38 3.09 35 3.09 43 3.09
51 3.09 59 3.09 55 3.09 23 3.09 34 3.09 33 3.09 54 3.10 53 3.11
40 0.627 0.250 0.500- 117 1.89 97 1.89 101 1.89 104 1.90 54 3.08 53 3.09 36 3.09 52 3.09
44 3.09 60 3.09 56 3.09 24 3.09 33 3.09 34 3.09 37 3.10 38 3.11
41 0.626 0.583 0.250- 123 1.89 111 1.89 107 1.89 105 1.90 59 3.08 44 3.09 45 3.09 53 3.09
37 3.09 61 3.09 25 3.09 57 3.09 48 3.09 47 3.09 60 3.10 43 3.11
42 0.624 0.917 0.750- 100 1.89 112 1.89 116 1.89 106 1.90 36 3.08 51 3.09 46 3.09 38 3.09
54 3.09 62 3.09 58 3.09 26 3.09 47 3.09 48 3.09 35 3.10 52 3.11
43 0.498 0.500 1.000- 82 1.89 110 1.89 98 1.89 107 1.90 25 3.08 18 3.09 23 3.09 31 3.09
39 3.09 47 3.09 27 3.09 59 3.09 46 3.09 37 3.09 34 3.10 41 3.11
44 0.502 0.500 0.500- 105 1.89 101 1.89 89 1.89 108 1.90 34 3.08 41 3.09 24 3.09 40 3.09
32 3.09 48 3.09 28 3.09 60 3.09 37 3.09 46 3.09 25 3.10 18 3.11
45 0.501 0.833 0.250- 111 1.89 99 1.89 95 1.89 109 1.90 47 3.08 32 3.09 41 3.09 25 3.09
29 3.09 61 3.09 33 3.09 17 3.09 36 3.09 35 3.09 48 3.10 31 3.11
46 0.499 0.667 0.750- 96 1.89 108 1.89 112 1.89 110 1.90 32 3.08 47 3.09 18 3.09 34 3.09
42 3.09 26 3.09 30 3.09 62 3.09 43 3.09 44 3.09 31 3.10 48 3.11
47 0.623 0.750 1.000- 110 1.89 106 1.89 126 1.89 111 1.90 45 3.08 46 3.09 35 3.09 43 3.09
51 3.09 59 3.09 31 3.09 63 3.09 42 3.09 41 3.09 62 3.10 61 3.11
48 0.627 0.750 0.500- 125 1.89 105 1.89 109 1.89 112 1.90 62 3.08 61 3.09 44 3.09 60 3.09
52 3.09 36 3.09 32 3.09 64 3.09 41 3.09 42 3.09 45 3.10 46 3.11
49 0.876 0.083 0.250- 67 1.89 119 1.89 115 1.89 113 1.90 3 3.08 52 3.09 5 3.09 53 3.09
13 3.09 1 3.09 33 3.09 61 3.09 56 3.09 55 3.09 4 3.10 51 3.11
50 0.874 0.417 0.750- 124 1.89 120 1.89 76 1.89 114 1.90 60 3.08 11 3.09 54 3.09 62 3.09
14 3.09 6 3.09 34 3.09 2 3.09 55 3.09 56 3.09 59 3.10 12 3.11
51 0.748 0.000 1.000- 106 1.89 118 1.89 122 1.89 115 1.90 33 3.08 42 3.09 39 3.09 47 3.09
55 3.09 63 3.09 3 3.09 35 3.09 54 3.09 61 3.09 58 3.10 49 3.11
52 0.752 0.000 0.500- 113 1.89 125 1.89 97 1.89 116 1.90 58 3.08 49 3.09 56 3.09 40 3.09
48 3.09 64 3.09 36 3.09 4 3.09 61 3.09 54 3.09 33 3.10 42 3.11
53 0.751 0.333 0.250- 119 1.89 123 1.89 103 1.89 117 1.90 55 3.08 40 3.09 49 3.09 33 3.09
41 3.09 57 3.09 5 3.09 37 3.09 60 3.09 59 3.09 56 3.10 39 3.11
54 0.749 0.167 0.750- 104 1.89 116 1.89 120 1.89 118 1.90 40 3.08 55 3.09 42 3.09 50 3.09
34 3.09 58 3.09 38 3.09 6 3.09 51 3.09 52 3.09 39 3.10 56 3.11
55 0.873 0.250 1.000- 118 1.89 114 1.89 70 1.89 119 1.90 53 3.08 54 3.09 3 3.09 11 3.09
51 3.09 59 3.09 7 3.09 39 3.09 50 3.09 49 3.09 6 3.10 5 3.11
56 0.877 0.250 0.500- 69 1.89 113 1.89 117 1.89 120 1.90 6 3.08 5 3.09 52 3.09 4 3.09
60 3.09 12 3.09 8 3.09 40 3.09 49 3.09 50 3.09 53 3.10 54 3.11
57 0.876 0.583 0.250- 75 1.89 127 1.89 123 1.89 121 1.90 11 3.08 60 3.09 13 3.09 5 3.09
53 3.09 61 3.09 41 3.09 9 3.09 64 3.09 63 3.09 12 3.10 59 3.11
58 0.874 0.917 0.750- 116 1.89 128 1.89 68 1.89 122 1.90 52 3.08 3 3.09 54 3.09 62 3.09
14 3.09 6 3.09 42 3.09 10 3.09 63 3.09 64 3.09 51 3.10 4 3.11
59 0.748 0.500 1.000- 98 1.89 126 1.89 114 1.89 123 1.90 41 3.08 34 3.09 39 3.09 47 3.09
55 3.09 63 3.09 11 3.09 43 3.09 62 3.09 53 3.09 50 3.10 57 3.11
60 0.752 0.500 0.500- 121 1.89 117 1.89 105 1.89 124 1.90 50 3.08 57 3.09 40 3.09 56 3.09
48 3.09 64 3.09 44 3.09 12 3.09 53 3.09 62 3.09 41 3.10 34 3.11
61 0.751 0.833 0.250- 127 1.89 115 1.89 111 1.89 125 1.90 63 3.08 48 3.09 57 3.09 41 3.09
13 3.09 45 3.09 33 3.09 49 3.09 52 3.09 51 3.09 64 3.10 47 3.11
62 0.749 0.667 0.750- 112 1.89 124 1.89 128 1.89 126 1.90 48 3.08 63 3.09 34 3.09 50 3.09
58 3.09 42 3.09 46 3.09 14 3.09 59 3.09 60 3.09 47 3.10 64 3.11
63 0.873 0.750 1.000- 126 1.89 122 1.89 78 1.89 127 1.90 61 3.08 62 3.09 3 3.09 11 3.09
51 3.09 59 3.09 15 3.09 47 3.09 58 3.09 57 3.09 14 3.10 13 3.11
64 0.877 0.750 0.500- 77 1.89 121 1.89 125 1.89 128 1.90 14 3.08 13 3.09 60 3.09 12 3.09
52 3.09 4 3.09 16 3.09 48 3.09 57 3.09 58 3.09 61 3.10 62 3.11
65 0.127 0.083 0.438- 4 1.89 8 1.89 20 1.89 1 1.90
66 0.123 0.417 0.938- 27 1.89 7 1.89 11 1.89 2 1.90
67 0.000 0.000 0.187- 49 1.89 13 1.89 1 1.89 3 1.90
68 1.000 0.000 0.687- 10 1.89 6 1.89 58 1.89 4 1.90
69 0.002 0.333 0.438- 56 1.89 12 1.89 8 1.89 5 1.90
70 0.998 0.167 0.938- 7 1.89 3 1.89 55 1.89 6 1.90
71 0.125 0.250 0.187- 5 1.89 1 1.89 21 1.89 7 1.90
72 0.125 0.250 0.687- 22 1.89 2 1.89 6 1.89 8 1.90
73 0.127 0.583 0.438- 12 1.89 16 1.89 28 1.89 9 1.90
74 0.123 0.917 0.938- 19 1.89 15 1.89 3 1.89 10 1.90
75 0.000 0.500 0.187- 57 1.89 5 1.89 9 1.89 11 1.90
76 1.000 0.500 0.687- 2 1.89 14 1.89 50 1.89 12 1.90
77 0.002 0.833 0.438- 64 1.89 4 1.89 16 1.89 13 1.90
78 0.998 0.667 0.938- 15 1.89 11 1.89 63 1.89 14 1.90
79 0.125 0.750 0.187- 13 1.89 9 1.89 29 1.89 15 1.90
80 0.125 0.750 0.687- 30 1.89 10 1.89 14 1.89 16 1.90
81 0.377 0.083 0.438- 20 1.89 24 1.89 36 1.89 17 1.90
82 0.373 0.417 0.938- 43 1.89 23 1.89 27 1.89 18 1.90
83 0.250 0.000 0.187- 1 1.89 29 1.89 17 1.89 19 1.90
84 0.250 0.000 0.687- 26 1.89 22 1.89 10 1.89 20 1.90
85 0.252 0.333 0.438- 8 1.89 28 1.89 24 1.89 21 1.90
86 0.248 0.167 0.938- 23 1.89 19 1.89 7 1.89 22 1.90
87 0.375 0.250 0.187- 21 1.89 17 1.89 37 1.89 23 1.90
88 0.375 0.250 0.687- 38 1.89 18 1.89 22 1.89 24 1.90
89 0.377 0.583 0.438- 28 1.89 32 1.89 44 1.89 25 1.90
90 0.373 0.917 0.938- 35 1.89 31 1.89 19 1.89 26 1.90
91 0.250 0.500 0.187- 9 1.89 21 1.89 25 1.89 27 1.90
92 0.250 0.500 0.687- 18 1.89 30 1.89 2 1.89 28 1.90
93 0.252 0.833 0.438- 16 1.89 20 1.89 32 1.89 29 1.90
94 0.248 0.667 0.938- 31 1.89 27 1.89 15 1.89 30 1.90
95 0.375 0.750 0.187- 29 1.89 25 1.89 45 1.89 31 1.90
96 0.375 0.750 0.687- 46 1.89 26 1.89 30 1.89 32 1.90
97 0.627 0.083 0.438- 36 1.89 40 1.89 52 1.89 33 1.90
98 0.623 0.417 0.938- 59 1.89 39 1.89 43 1.89 34 1.90
99 0.500 0.000 0.187- 17 1.89 45 1.89 33 1.89 35 1.90
100 0.500 0.000 0.687- 42 1.89 38 1.89 26 1.89 36 1.90
101 0.502 0.333 0.438- 24 1.89 44 1.89 40 1.89 37 1.90
102 0.498 0.167 0.938- 39 1.89 35 1.89 23 1.89 38 1.90
103 0.625 0.250 0.187- 37 1.89 33 1.89 53 1.89 39 1.90
104 0.625 0.250 0.687- 54 1.89 34 1.89 38 1.89 40 1.90
105 0.627 0.583 0.438- 44 1.89 48 1.89 60 1.89 41 1.90
106 0.623 0.917 0.938- 51 1.89 47 1.89 35 1.89 42 1.90
107 0.500 0.500 0.187- 25 1.89 37 1.89 41 1.89 43 1.90
108 0.500 0.500 0.687- 34 1.89 46 1.89 18 1.89 44 1.90
109 0.502 0.833 0.438- 32 1.89 36 1.89 48 1.89 45 1.90
110 0.498 0.667 0.938- 47 1.89 43 1.89 31 1.89 46 1.90
111 0.625 0.750 0.187- 45 1.89 41 1.89 61 1.89 47 1.90
112 0.625 0.750 0.687- 62 1.89 42 1.89 46 1.89 48 1.90
113 0.877 0.083 0.438- 52 1.89 56 1.89 4 1.89 49 1.90
114 0.873 0.417 0.938- 11 1.89 55 1.89 59 1.89 50 1.90
115 0.750 0.000 0.187- 33 1.89 61 1.89 49 1.89 51 1.90
116 0.750 0.000 0.687- 58 1.89 54 1.89 42 1.89 52 1.90
117 0.752 0.333 0.438- 40 1.89 60 1.89 56 1.89 53 1.90
118 0.748 0.167 0.938- 55 1.89 51 1.89 39 1.89 54 1.90
119 0.875 0.250 0.187- 53 1.89 49 1.89 5 1.89 55 1.90
120 0.875 0.250 0.687- 6 1.89 50 1.89 54 1.89 56 1.90
121 0.877 0.583 0.438- 60 1.89 64 1.89 12 1.89 57 1.90
122 0.873 0.917 0.938- 3 1.89 63 1.89 51 1.89 58 1.90
123 0.750 0.500 0.187- 41 1.89 53 1.89 57 1.89 59 1.90
124 0.750 0.500 0.687- 50 1.89 62 1.89 34 1.89 60 1.90
125 0.752 0.833 0.438- 48 1.89 52 1.89 64 1.89 61 1.90
126 0.748 0.667 0.938- 63 1.89 59 1.89 47 1.89 62 1.90
127 0.875 0.750 0.187- 61 1.89 57 1.89 13 1.89 63 1.90
128 0.875 0.750 0.687- 14 1.89 58 1.89 62 1.89 64 1.90
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1335.8603
direct lattice vectors reciprocal lattice vectors
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
length of vectors
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
position of ions in fractional coordinates (direct lattice)
0.125756000 0.083333500 0.249905000
0.124244000 0.416667000 0.749905000
0.998380850 0.000000000 0.999848000
0.001619150 0.000000130 0.499848000
0.000755804 0.333333000 0.249905000
0.999244196 0.166667000 0.749905000
0.123381000 0.250000000 0.999848000
0.126619000 0.250000000 0.499848000
0.125756000 0.583333000 0.249905000
0.124244000 0.916667000 0.749905000
0.998380850 0.500000000 0.999848000
0.001619150 0.500000000 0.499848000
0.000755804 0.833333000 0.249905000
0.999244196 0.666667000 0.749905000
0.123381000 0.750000000 0.999848000
0.126619000 0.750000000 0.499848000
0.375756000 0.083333500 0.249905000
0.374244000 0.416667000 0.749905000
0.248381000 0.000000000 0.999848000
0.251619000 0.000000130 0.499848000
0.250756000 0.333333000 0.249905000
0.249244000 0.166667000 0.749905000
0.373381000 0.250000000 0.999848000
0.376619000 0.250000000 0.499848000
0.375756000 0.583333000 0.249905000
0.374244000 0.916667000 0.749905000
0.248381000 0.500000000 0.999848000
0.251619000 0.500000000 0.499848000
0.250756000 0.833333000 0.249905000
0.249244000 0.666667000 0.749905000
0.373381000 0.750000000 0.999848000
0.376619000 0.750000000 0.499848000
0.625756000 0.083333500 0.249905000
0.624244000 0.416667000 0.749905000
0.498381000 0.000000000 0.999848000
0.501619000 0.000000130 0.499848000
0.500756000 0.333333000 0.249905000
0.499244000 0.166667000 0.749905000
0.623381000 0.250000000 0.999848000
0.626619000 0.250000000 0.499848000
0.625756000 0.583333000 0.249905000
0.624244000 0.916667000 0.749905000
0.498381000 0.500000000 0.999848000
0.501619000 0.500000000 0.499848000
0.500756000 0.833333000 0.249905000
0.499244000 0.666667000 0.749905000
0.623381000 0.750000000 0.999848000
0.626619000 0.750000000 0.499848000
0.875756000 0.083333500 0.249905000
0.874244000 0.416667000 0.749905000
0.748381000 0.000000000 0.999848000
0.751619000 0.000000130 0.499848000
0.750756000 0.333333000 0.249905000
0.749244000 0.166667000 0.749905000
0.873381000 0.250000000 0.999848000
0.876619000 0.250000000 0.499848000
0.875756000 0.583333000 0.249905000
0.874244000 0.916667000 0.749905000
0.748381000 0.500000000 0.999848000
0.751619000 0.500000000 0.499848000
0.750756000 0.833333000 0.249905000
0.749244000 0.666667000 0.749905000
0.873381000 0.750000000 0.999848000
0.876619000 0.750000000 0.499848000
0.126605000 0.083333500 0.437941000
0.123395000 0.416667000 0.937941000
0.000488183 0.000000000 0.187296000
0.999511817 0.000000006 0.687296000
0.001605360 0.333333000 0.437941000
0.998394640 0.166667000 0.937941000
0.125488000 0.250000000 0.187296000
0.124512000 0.250000000 0.687296000
0.126605000 0.583333000 0.437941000
0.123395000 0.916667000 0.937941000
0.000488183 0.500000000 0.187296000
0.999511817 0.500000000 0.687296000
0.001605360 0.833333000 0.437941000
0.998394640 0.666667000 0.937941000
0.125488000 0.750000000 0.187296000
0.124512000 0.750000000 0.687296000
0.376605000 0.083333500 0.437941000
0.373395000 0.416667000 0.937941000
0.250488000 0.000000000 0.187296000
0.249512000 0.000000006 0.687296000
0.251605000 0.333333000 0.437941000
0.248395000 0.166667000 0.937941000
0.375488000 0.250000000 0.187296000
0.374512000 0.250000000 0.687296000
0.376605000 0.583333000 0.437941000
0.373395000 0.916667000 0.937941000
0.250488000 0.500000000 0.187296000
0.249512000 0.500000000 0.687296000
0.251605000 0.833333000 0.437941000
0.248395000 0.666667000 0.937941000
0.375488000 0.750000000 0.187296000
0.374512000 0.750000000 0.687296000
0.626605000 0.083333500 0.437941000
0.623395000 0.416667000 0.937941000
0.500488000 0.000000000 0.187296000
0.499512000 0.000000006 0.687296000
0.501605000 0.333333000 0.437941000
0.498395000 0.166667000 0.937941000
0.625488000 0.250000000 0.187296000
0.624512000 0.250000000 0.687296000
0.626605000 0.583333000 0.437941000
0.623395000 0.916667000 0.937941000
0.500488000 0.500000000 0.187296000
0.499512000 0.500000000 0.687296000
0.501605000 0.833333000 0.437941000
0.498395000 0.666667000 0.937941000
0.625488000 0.750000000 0.187296000
0.624512000 0.750000000 0.687296000
0.876605000 0.083333500 0.437941000
0.873395000 0.416667000 0.937941000
0.750488000 0.000000000 0.187296000
0.749512000 0.000000006 0.687296000
0.751605000 0.333333000 0.437941000
0.748395000 0.166667000 0.937941000
0.875488000 0.250000000 0.187296000
0.874512000 0.250000000 0.687296000
0.876605000 0.583333000 0.437941000
0.873395000 0.916667000 0.937941000
0.750488000 0.500000000 0.187296000
0.749512000 0.500000000 0.687296000
0.751605000 0.833333000 0.437941000
0.748395000 0.666667000 0.937941000
0.875488000 0.750000000 0.187296000
0.874512000 0.750000000 0.687296000
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
----------------------------------------------------------------------------------------
KPOINTS: some comment make VASP happy
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.026985746 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.031160511 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.032971308 0.000000000 0.000000000 0.333333333
Length of vectors
0.026985746 0.031160511 0.032971308
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 14 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
0.000000 0.000000 0.333333 2.000000
0.333333 0.000000 0.333333 2.000000
-0.333333 0.000000 0.333333 2.000000
0.000000 0.333333 0.333333 2.000000
0.000000 -0.333333 0.333333 2.000000
0.333333 0.333333 0.333333 2.000000
-0.333333 -0.333333 0.333333 2.000000
-0.333333 0.333333 -0.333333 2.000000
0.333333 -0.333333 -0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.026986 0.000000 0.000000 2.000000
0.000000 0.031161 0.000000 2.000000
0.026986 0.031161 0.000000 2.000000
-0.026986 0.031161 0.000000 2.000000
0.000000 0.000000 0.032971 2.000000
0.026986 0.000000 0.032971 2.000000
-0.026986 0.000000 0.032971 2.000000
0.000000 0.031161 0.032971 2.000000
0.000000 -0.031161 0.032971 2.000000
0.026986 0.031161 0.032971 2.000000
-0.026986 -0.031161 0.032971 2.000000
-0.026986 0.031161 -0.032971 2.000000
0.026986 -0.031161 -0.032971 2.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 27 k-points in 1st BZ
the following 27 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.03703704 1 t-inv F
0.333333 0.000000 0.000000 0.03703704 2 t-inv F
0.000000 0.333333 0.000000 0.03703704 3 t-inv F
0.333333 0.333333 0.000000 0.03703704 4 t-inv F
-0.333333 0.333333 0.000000 0.03703704 5 t-inv F
0.000000 0.000000 0.333333 0.03703704 6 t-inv F
0.333333 0.000000 0.333333 0.03703704 7 t-inv F
-0.333333 0.000000 0.333333 0.03703704 8 t-inv F
0.000000 0.333333 0.333333 0.03703704 9 t-inv F
0.000000 -0.333333 0.333333 0.03703704 10 t-inv F
0.333333 0.333333 0.333333 0.03703704 11 t-inv F
-0.333333 -0.333333 0.333333 0.03703704 12 t-inv F
-0.333333 0.333333 -0.333333 0.03703704 13 t-inv F
0.333333 -0.333333 -0.333333 0.03703704 14 t-inv F
-0.333333 -0.000000 -0.000000 0.03703704 2 t-inv T
-0.000000 -0.333333 -0.000000 0.03703704 3 t-inv T
-0.333333 -0.333333 -0.000000 0.03703704 4 t-inv T
0.333333 -0.333333 -0.000000 0.03703704 5 t-inv T
-0.000000 -0.000000 -0.333333 0.03703704 6 t-inv T
-0.333333 -0.000000 -0.333333 0.03703704 7 t-inv T
0.333333 -0.000000 -0.333333 0.03703704 8 t-inv T
-0.000000 -0.333333 -0.333333 0.03703704 9 t-inv T
-0.000000 0.333333 -0.333333 0.03703704 10 t-inv T
-0.333333 -0.333333 -0.333333 0.03703704 11 t-inv T
0.333333 0.333333 -0.333333 0.03703704 12 t-inv T
0.333333 -0.333333 0.333333 0.03703704 13 t-inv T
-0.333333 0.333333 0.333333 0.03703704 14 t-inv T
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 321
number of dos NEDOS = 301 number of ions NIONS = 128
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 411600
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 10500
dimension x,y,z NGX = 84 NGY = 70 NGZ = 70
dimension x,y,z NGXF= 168 NGYF= 140 NGZF= 140
support grid NGXF= 168 NGYF= 140 NGZF= 140
ions per type = 64 64
NGX,Y,Z is equivalent to a cutoff of 11.31, 10.88, 11.51 a.u.
NGXF,Y,Z is equivalent to a cutoff of 22.61, 21.76, 23.02 a.u.
SYSTEM = unknown system
POSCAR = some random comment to make VASP happy
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 0 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 20.14 17.44 16.49*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-08 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000
Ionic relaxation
EDIFFG = 0.1E-07 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.349E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 12.01
Ionic Valenz
ZVAL = 4.00 4.00
Atomic Wigner-Seitz radii
RWIGS = -1.00 -1.00
virtual crystal weights
VCA = 1.00 1.00
NELECT = 512.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 0; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.78E-12 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 10.44 70.43
Fermi-wavevector in a.u.,A,eV,Ry = 1.189171 2.247208 19.240389 1.414129
Thomas-Fermi vector in A = 2.325285
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= T determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 65
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1335.86
direct lattice vectors reciprocal lattice vectors
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
length of vectors
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
old parameters found on file WAVECAR:
energy-cutoff : 400.00
volume of cell : 1325.19
direct lattice vectors reciprocal lattice vectors
12.319600105 0.000000000 0.000000000 0.081171466 0.000000000 0.000000000
0.000000000 10.669086456 0.000000000 0.000000000 0.093728737 0.000000000
0.000000000 0.000000000 10.082200050 0.000000000 0.000000000 0.099184701
length of vectors
k-points in units of 2pi/SCALE and weight: some comment make VASP happy
0.00000000 0.00000000 0.00000000 0.037
0.02698575 0.00000000 0.00000000 0.074
0.00000000 0.03116051 0.00000000 0.074
0.02698575 0.03116051 0.00000000 0.074
-0.02698575 0.03116051 0.00000000 0.074
0.00000000 0.00000000 0.03297131 0.074
0.02698575 0.00000000 0.03297131 0.074
-0.02698575 0.00000000 0.03297131 0.074
0.00000000 0.03116051 0.03297131 0.074
0.00000000 -0.03116051 0.03297131 0.074
0.02698575 0.03116051 0.03297131 0.074
-0.02698575 -0.03116051 0.03297131 0.074
-0.02698575 0.03116051 -0.03297131 0.074
0.02698575 -0.03116051 -0.03297131 0.074
k-points in reciprocal lattice and weights: some comment make VASP happy
0.00000000 0.00000000 0.00000000 0.037
0.33333333 0.00000000 0.00000000 0.074
0.00000000 0.33333333 0.00000000 0.074
0.33333333 0.33333333 0.00000000 0.074
-0.33333333 0.33333333 0.00000000 0.074
0.00000000 0.00000000 0.33333333 0.074
0.33333333 0.00000000 0.33333333 0.074
-0.33333333 0.00000000 0.33333333 0.074
0.00000000 0.33333333 0.33333333 0.074
0.00000000 -0.33333333 0.33333333 0.074
0.33333333 0.33333333 0.33333333 0.074
-0.33333333 -0.33333333 0.33333333 0.074
-0.33333333 0.33333333 -0.33333333 0.074
0.33333333 -0.33333333 -0.33333333 0.074
position of ions in fractional coordinates (direct lattice)
0.12575600 0.08333350 0.24990500
0.12424400 0.41666700 0.74990500
0.99838085 0.00000000 0.99984800
0.00161915 0.00000013 0.49984800
0.00075580 0.33333300 0.24990500
0.99924420 0.16666700 0.74990500
0.12338100 0.25000000 0.99984800
0.12661900 0.25000000 0.49984800
0.12575600 0.58333300 0.24990500
0.12424400 0.91666700 0.74990500
0.99838085 0.50000000 0.99984800
0.00161915 0.50000000 0.49984800
0.00075580 0.83333300 0.24990500
0.99924420 0.66666700 0.74990500
0.12338100 0.75000000 0.99984800
0.12661900 0.75000000 0.49984800
0.37575600 0.08333350 0.24990500
0.37424400 0.41666700 0.74990500
0.24838100 0.00000000 0.99984800
0.25161900 0.00000013 0.49984800
0.25075600 0.33333300 0.24990500
0.24924400 0.16666700 0.74990500
0.37338100 0.25000000 0.99984800
0.37661900 0.25000000 0.49984800
0.37575600 0.58333300 0.24990500
0.37424400 0.91666700 0.74990500
0.24838100 0.50000000 0.99984800
0.25161900 0.50000000 0.49984800
0.25075600 0.83333300 0.24990500
0.24924400 0.66666700 0.74990500
0.37338100 0.75000000 0.99984800
0.37661900 0.75000000 0.49984800
0.62575600 0.08333350 0.24990500
0.62424400 0.41666700 0.74990500
0.49838100 0.00000000 0.99984800
0.50161900 0.00000013 0.49984800
0.50075600 0.33333300 0.24990500
0.49924400 0.16666700 0.74990500
0.62338100 0.25000000 0.99984800
0.62661900 0.25000000 0.49984800
0.62575600 0.58333300 0.24990500
0.62424400 0.91666700 0.74990500
0.49838100 0.50000000 0.99984800
0.50161900 0.50000000 0.49984800
0.50075600 0.83333300 0.24990500
0.49924400 0.66666700 0.74990500
0.62338100 0.75000000 0.99984800
0.62661900 0.75000000 0.49984800
0.87575600 0.08333350 0.24990500
0.87424400 0.41666700 0.74990500
0.74838100 0.00000000 0.99984800
0.75161900 0.00000013 0.49984800
0.75075600 0.33333300 0.24990500
0.74924400 0.16666700 0.74990500
0.87338100 0.25000000 0.99984800
0.87661900 0.25000000 0.49984800
0.87575600 0.58333300 0.24990500
0.87424400 0.91666700 0.74990500
0.74838100 0.50000000 0.99984800
0.75161900 0.50000000 0.49984800
0.75075600 0.83333300 0.24990500
0.74924400 0.66666700 0.74990500
0.87338100 0.75000000 0.99984800
0.87661900 0.75000000 0.49984800
0.12660500 0.08333350 0.43794100
0.12339500 0.41666700 0.93794100
0.00048818 0.00000000 0.18729600
0.99951182 0.00000001 0.68729600
0.00160536 0.33333300 0.43794100
0.99839464 0.16666700 0.93794100
0.12548800 0.25000000 0.18729600
0.12451200 0.25000000 0.68729600
0.12660500 0.58333300 0.43794100
0.12339500 0.91666700 0.93794100
0.00048818 0.50000000 0.18729600
0.99951182 0.50000000 0.68729600
0.00160536 0.83333300 0.43794100
0.99839464 0.66666700 0.93794100
0.12548800 0.75000000 0.18729600
0.12451200 0.75000000 0.68729600
0.37660500 0.08333350 0.43794100
0.37339500 0.41666700 0.93794100
0.25048800 0.00000000 0.18729600
0.24951200 0.00000001 0.68729600
0.25160500 0.33333300 0.43794100
0.24839500 0.16666700 0.93794100
0.37548800 0.25000000 0.18729600
0.37451200 0.25000000 0.68729600
0.37660500 0.58333300 0.43794100
0.37339500 0.91666700 0.93794100
0.25048800 0.50000000 0.18729600
0.24951200 0.50000000 0.68729600
0.25160500 0.83333300 0.43794100
0.24839500 0.66666700 0.93794100
0.37548800 0.75000000 0.18729600
0.37451200 0.75000000 0.68729600
0.62660500 0.08333350 0.43794100
0.62339500 0.41666700 0.93794100
0.50048800 0.00000000 0.18729600
0.49951200 0.00000001 0.68729600
0.50160500 0.33333300 0.43794100
0.49839500 0.16666700 0.93794100
0.62548800 0.25000000 0.18729600
0.62451200 0.25000000 0.68729600
0.62660500 0.58333300 0.43794100
0.62339500 0.91666700 0.93794100
0.50048800 0.50000000 0.18729600
0.49951200 0.50000000 0.68729600
0.50160500 0.83333300 0.43794100
0.49839500 0.66666700 0.93794100
0.62548800 0.75000000 0.18729600
0.62451200 0.75000000 0.68729600
0.87660500 0.08333350 0.43794100
0.87339500 0.41666700 0.93794100
0.75048800 0.00000000 0.18729600
0.74951200 0.00000001 0.68729600
0.75160500 0.33333300 0.43794100
0.74839500 0.16666700 0.93794100
0.87548800 0.25000000 0.18729600
0.87451200 0.25000000 0.68729600
0.87660500 0.58333300 0.43794100
0.87339500 0.91666700 0.93794100
0.75048800 0.50000000 0.18729600
0.74951200 0.50000000 0.68729600
0.75160500 0.83333300 0.43794100
0.74839500 0.66666700 0.93794100
0.87548800 0.75000000 0.18729600
0.87451200 0.75000000 0.68729600
position of ions in cartesian coordinates (Angst):
1.55336326 0.89144345 2.52648957
1.53468674 4.45721190 7.58138957
12.33219994 0.00000000 10.10826331
0.02000006 0.00000139 5.05336331
0.00933584 3.56576310 2.52648957
12.34286416 1.78288690 7.58138957
1.52402679 2.67432500 10.10826331
1.56402321 2.67432500 5.05336331
1.55336326 6.24008810 2.52648957
1.53468674 9.80586190 7.58138957
12.33219994 5.34865000 10.10826331
0.02000006 5.34865000 5.05336331
0.00933584 8.91441310 2.52648957
12.34286416 7.13153690 7.58138957
1.52402679 8.02297500 10.10826331
1.56402321 8.02297500 5.05336331
4.64141326 0.89144345 2.52648957
4.62273674 4.45721190 7.58138957
3.06805179 0.00000000 10.10826331
3.10804821 0.00000139 5.05336331
3.09738826 3.56576310 2.52648957
3.07871174 1.78288690 7.58138957
4.61207679 2.67432500 10.10826331
4.65207321 2.67432500 5.05336331
4.64141326 6.24008810 2.52648957
4.62273674 9.80586190 7.58138957
3.06805179 5.34865000 10.10826331
3.10804821 5.34865000 5.05336331
3.09738826 8.91441310 2.52648957
3.07871174 7.13153690 7.58138957
4.61207679 8.02297500 10.10826331
4.65207321 8.02297500 5.05336331
7.72946326 0.89144345 2.52648957
7.71078674 4.45721190 7.58138957
6.15610179 0.00000000 10.10826331
6.19609821 0.00000139 5.05336331
6.18543826 3.56576310 2.52648957
6.16676174 1.78288690 7.58138957
7.70012679 2.67432500 10.10826331
7.74012321 2.67432500 5.05336331
7.72946326 6.24008810 2.52648957
7.71078674 9.80586190 7.58138957
6.15610179 5.34865000 10.10826331
6.19609821 5.34865000 5.05336331
6.18543826 8.91441310 2.52648957
6.16676174 7.13153690 7.58138957
7.70012679 8.02297500 10.10826331
7.74012321 8.02297500 5.05336331
10.81751326 0.89144345 2.52648957
10.79883674 4.45721190 7.58138957
9.24415179 0.00000000 10.10826331
9.28414821 0.00000139 5.05336331
9.27348826 3.56576310 2.52648957
9.25481174 1.78288690 7.58138957
10.78817679 2.67432500 10.10826331
10.82817321 2.67432500 5.05336331
10.81751326 6.24008810 2.52648957
10.79883674 9.80586190 7.58138957
9.24415179 5.34865000 10.10826331
9.28414821 5.34865000 5.05336331
9.27348826 8.91441310 2.52648957
9.25481174 7.13153690 7.58138957
10.78817679 8.02297500 10.10826331
10.82817321 8.02297500 5.05336331
1.56385028 0.89144345 4.42749592
1.52419972 4.45721190 9.48239592
0.00603013 0.00000000 1.89352510
12.34616987 0.00000007 6.94842510
0.01982973 3.56576310 4.42749592
12.33237027 1.78288690 9.48239592
1.55005287 2.67432500 1.89352510
1.53799713 2.67432500 6.94842510
1.56385028 6.24008810 4.42749592
1.52419972 9.80586190 9.48239592
0.00603013 5.34865000 1.89352510
12.34616987 5.34865000 6.94842510
0.01982973 8.91441310 4.42749592
12.33237027 7.13153690 9.48239592
1.55005287 8.02297500 1.89352510
1.53799713 8.02297500 6.94842510
4.65190028 0.89144345 4.42749592
4.61224972 4.45721190 9.48239592
3.09407787 0.00000000 1.89352510
3.08202213 0.00000007 6.94842510
3.10787528 3.56576310 4.42749592
3.06822472 1.78288690 9.48239592
4.63810287 2.67432500 1.89352510
4.62604713 2.67432500 6.94842510
4.65190028 6.24008810 4.42749592
4.61224972 9.80586190 9.48239592
3.09407787 5.34865000 1.89352510
3.08202213 5.34865000 6.94842510
3.10787528 8.91441310 4.42749592
3.06822472 7.13153690 9.48239592
4.63810287 8.02297500 1.89352510
4.62604713 8.02297500 6.94842510
7.73995028 0.89144345 4.42749592
7.70029972 4.45721190 9.48239592
6.18212787 0.00000000 1.89352510
6.17007213 0.00000007 6.94842510
6.19592528 3.56576310 4.42749592
6.15627472 1.78288690 9.48239592
7.72615287 2.67432500 1.89352510
7.71409713 2.67432500 6.94842510
7.73995028 6.24008810 4.42749592
7.70029972 9.80586190 9.48239592
6.18212787 5.34865000 1.89352510
6.17007213 5.34865000 6.94842510
6.19592528 8.91441310 4.42749592
6.15627472 7.13153690 9.48239592
7.72615287 8.02297500 1.89352510
7.71409713 8.02297500 6.94842510
10.82800028 0.89144345 4.42749592
10.78834972 4.45721190 9.48239592
9.27017787 0.00000000 1.89352510
9.25812213 0.00000007 6.94842510
9.28397528 3.56576310 4.42749592
9.24432472 1.78288690 9.48239592
10.81420287 2.67432500 1.89352510
10.80214713 2.67432500 6.94842510
10.82800028 6.24008810 4.42749592
10.78834972 9.80586190 9.48239592
9.27017787 5.34865000 1.89352510
9.25812213 5.34865000 6.94842510
9.28397528 8.91441310 4.42749592
9.24432472 7.13153690 9.48239592
10.81420287 8.02297500 1.89352510
10.80214713 8.02297500 6.94842510
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 24247
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 24248
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 24261
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 24297
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 24297
k-point 6 : 0.0000 0.0000 0.3333 plane waves: 24299
k-point 7 : 0.3333 0.0000 0.3333 plane waves: 24272
k-point 8 : -0.3333 0.0000 0.3333 plane waves: 24272
k-point 9 : 0.0000 0.3333 0.3333 plane waves: 24251
k-point 10 : 0.0000-0.3333 0.3333 plane waves: 24251
k-point 11 : 0.3333 0.3333 0.3333 plane waves: 24258
k-point 12 : -0.3333-0.3333 0.3333 plane waves: 24258
k-point 13 : -0.3333 0.3333-0.3333 plane waves: 24258
k-point 14 : 0.3333-0.3333-0.3333 plane waves: 24258
maximum and minimum number of plane-waves per node : 24299 24247
maximum number of plane-waves: 24299
maximum index in each direction:
IXMAX= 20 IYMAX= 17 IZMAX= 16
IXMIN= -20 IYMIN= -17 IZMIN= -16
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 2261005. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 93308. kBytes
fftplans : 113644. kBytes
grid : 202836. kBytes
one-center: 393. kBytes
wavefun : 1820824. kBytes
INWAV: cpu time 1.2206: real time 3.9209
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 10000 (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 0.0753: real time 0.0753
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0679: real time 0.0683
SETDIJ: cpu time 0.0821: real time 0.0824
EDDAV: cpu time 17.8372: real time 17.8861
DOS: cpu time 0.0059: real time 0.0060
CHARGE: cpu time 0.7795: real time 0.7802
MIXING: cpu time 0.0459: real time 0.0461
--------------------------------------------
LOOP: cpu time 18.8187: real time 18.8691
eigenvalue-minimisations : 10462
total energy-change (2. order) :-0.9528668E+03 (-0.1153513E+03)
number of electron 512.0000049 magnetization
augmentation part -8.0681429 magnetization
Broyden mixing:
rms(total) = 0.19655E+01 rms(broyden)= 0.19654E+01
rms(prec ) = 0.19912E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.49295031
-Hartree energ DENC = -2058.63498696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.04351493
PAW double counting = 84563.57577611 -83484.94787240
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1106.04992103
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.86680006 eV
energy without entropy = -952.86680006 energy(sigma->0) = -952.86680006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
POTLOK: cpu time 0.0389: real time 0.0389
SETDIJ: cpu time 0.0811: real time 0.0813
EDDAV: cpu time 17.9618: real time 18.0129
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7667: real time 0.7671
MIXING: cpu time 0.0286: real time 0.0287
--------------------------------------------
LOOP: cpu time 18.8824: real time 18.9343
eigenvalue-minimisations : 10696
total energy-change (2. order) :-0.1145030E+02 (-0.1215375E+02)
number of electron 512.0000051 magnetization
augmentation part -7.8044568 magnetization
Broyden mixing:
rms(total) = 0.15574E+01 rms(broyden)= 0.15574E+01
rms(prec ) = 0.15698E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6563
1.6563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.49295031
-Hartree energ DENC = -2039.88739223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.74086044
PAW double counting = 80037.54577284 -78958.76900928
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1077.00581727
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.31710374 eV
energy without entropy = -964.31710374 energy(sigma->0) = -964.31710374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
POTLOK: cpu time 0.0553: real time 0.0554
SETDIJ: cpu time 0.0804: real time 0.0805
EDDAV: cpu time 17.6763: real time 17.7124
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7411: real time 0.7419
MIXING: cpu time 0.0338: real time 0.0338
--------------------------------------------
LOOP: cpu time 18.5923: real time 18.6293
eigenvalue-minimisations : 10550
total energy-change (2. order) : 0.1147822E+00 (-0.2719714E+00)
number of electron 512.0000050 magnetization
augmentation part -7.8939223 magnetization
Broyden mixing:
rms(total) = 0.58938E+00 rms(broyden)= 0.58938E+00
rms(prec ) = 0.59046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7442
0.9733 2.5150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.49295031
-Hartree energ DENC = -2060.02207496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.23382213
PAW double counting = 71068.34532093 -69989.94014247
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1096.13390556
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.20232158 eV
energy without entropy = -964.20232158 energy(sigma->0) = -964.20232158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
POTLOK: cpu time 0.0470: real time 0.0470
SETDIJ: cpu time 0.0806: real time 0.0807
EDDAV: cpu time 18.0572: real time 18.1106
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.7054: real time 0.7056
MIXING: cpu time 0.0228: real time 0.0229
--------------------------------------------
LOOP: cpu time 18.9181: real time 18.9719
eigenvalue-minimisations : 10928
total energy-change (2. order) :-0.2637225E-01 (-0.3031940E-01)
number of electron 512.0000050 magnetization
augmentation part -7.9155329 magnetization
Broyden mixing:
rms(total) = 0.76946E-01 rms(broyden)= 0.76942E-01
rms(prec ) = 0.89793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6542
2.3640 0.9617 1.6370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.49295031
-Hartree energ DENC = -2062.27967874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.40271996
PAW double counting = 65894.56235141 -64816.36219050
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1098.40125682
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.22869384 eV
energy without entropy = -964.22869384 energy(sigma->0) = -964.22869384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
POTLOK: cpu time 0.0317: real time 0.0318
SETDIJ: cpu time 0.0755: real time 0.0756
EDDAV: cpu time 17.3494: real time 17.3904
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.8474: real time 0.8481
MIXING: cpu time 0.0431: real time 0.0431
--------------------------------------------
LOOP: cpu time 18.3526: real time 18.3944
eigenvalue-minimisations : 10343
total energy-change (2. order) : 0.1357450E-01 (-0.9296285E-02)
number of electron 512.0000050 magnetization
augmentation part -7.8712743 magnetization
Broyden mixing:
rms(total) = 0.33314E-01 rms(broyden)= 0.33307E-01
rms(prec ) = 0.35378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5868
2.5901 0.9711 1.3931 1.3931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.49295031
-Hartree energ DENC = -2056.53405112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.96681997
PAW double counting = 66021.55852447 -64943.32936826
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1093.07610837
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21511933 eV
energy without entropy = -964.21511933 energy(sigma->0) = -964.21511933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0630: real time 0.0630
SETDIJ: cpu time 0.0823: real time 0.0823
EDDAV: cpu time 17.5023: real time 17.5493
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7759: real time 0.7761
MIXING: cpu time 0.0425: real time 0.0427
--------------------------------------------
LOOP: cpu time 18.4714: real time 18.5187
eigenvalue-minimisations : 10375
total energy-change (2. order) : 0.1010418E-03 (-0.1148768E-02)
number of electron 512.0000050 magnetization
augmentation part -7.8824166 magnetization
Broyden mixing:
rms(total) = 0.99759E-02 rms(broyden)= 0.99745E-02
rms(prec ) = 0.10864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4887
2.5214 1.3979 1.0131 1.2555 1.2555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.49295031
-Hartree energ DENC = -2058.48325806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11347208
PAW double counting = 65790.64845024 -64712.42962298
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.88909320
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21501829 eV
energy without entropy = -964.21501829 energy(sigma->0) = -964.21501829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0547: real time 0.0546
SETDIJ: cpu time 0.0804: real time 0.0804
EDDAV: cpu time 17.7810: real time 17.8156
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7452: real time 0.7460
MIXING: cpu time 0.0411: real time 0.0411
--------------------------------------------
LOOP: cpu time 18.7076: real time 18.7430
eigenvalue-minimisations : 10728
total energy-change (2. order) : 0.7437452E-04 (-0.7943039E-04)
number of electron 512.0000050 magnetization
augmentation part -7.8820195 magnetization
Broyden mixing:
rms(total) = 0.33103E-02 rms(broyden)= 0.33099E-02
rms(prec ) = 0.34758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4715
2.5498 1.7635 1.2988 1.2988 0.8774 1.0409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.49295031
-Hartree energ DENC = -2058.18762610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09250690
PAW double counting = 65848.62939593 -64770.40495693
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.60888905
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21494392 eV
energy without entropy = -964.21494392 energy(sigma->0) = -964.21494392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0531: real time 0.0533
SETDIJ: cpu time 0.0797: real time 0.0796
EDDAV: cpu time 17.6963: real time 17.7348
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.8336: real time 0.8350
MIXING: cpu time 0.0551: real time 0.0551
--------------------------------------------
LOOP: cpu time 18.7233: real time 18.7632
eigenvalue-minimisations : 10488
total energy-change (2. order) :-0.6347702E-05 (-0.8586318E-05)
number of electron 512.0000050 magnetization
augmentation part -7.8817625 magnetization
Broyden mixing:
rms(total) = 0.14255E-02 rms(broyden)= 0.14253E-02
rms(prec ) = 0.15446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4227
2.5456 1.6432 1.6432 0.9854 0.9854 1.0782 1.0782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.49295031
-Hartree energ DENC = -2058.15396037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09039591
PAW double counting = 65846.24800510 -64768.02189617
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.57565803
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21495027 eV
energy without entropy = -964.21495027 energy(sigma->0) = -964.21495027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0508: real time 0.0509
SETDIJ: cpu time 0.0801: real time 0.0802
EDDAV: cpu time 17.9588: real time 18.0100
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7372: real time 0.7379
MIXING: cpu time 0.0522: real time 0.0524
--------------------------------------------
LOOP: cpu time 18.8844: real time 18.9367
eigenvalue-minimisations : 10743
total energy-change (2. order) : 0.1541538E-05 (-0.7917771E-06)
number of electron 512.0000050 magnetization
augmentation part -7.8818606 magnetization
Broyden mixing:
rms(total) = 0.64146E-03 rms(broyden)= 0.64145E-03
rms(prec ) = 0.68339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4401
2.5631 1.8500 1.8500 1.1953 1.1953 0.9094 0.9787 0.9787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.49295031
-Hartree energ DENC = -2058.16694516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09167430
PAW double counting = 65852.64986734 -64774.42298110
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.58658866
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21494872 eV
energy without entropy = -964.21494872 energy(sigma->0) = -964.21494872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0499: real time 0.0500
SETDIJ: cpu time 0.0797: real time 0.0798
EDDAV: cpu time 17.8057: real time 17.8446
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7413: real time 0.7421
MIXING: cpu time 0.0667: real time 0.0667
--------------------------------------------
LOOP: cpu time 18.7487: real time 18.7885
eigenvalue-minimisations : 10752
total energy-change (2. order) :-0.1040582E-06 (-0.2407508E-06)
number of electron 512.0000050 magnetization
augmentation part -7.8817430 magnetization
Broyden mixing:
rms(total) = 0.28594E-03 rms(broyden)= 0.28588E-03
rms(prec ) = 0.29669E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4743
2.5734 2.5734 1.4856 1.4856 1.1245 1.1245 0.9391 0.9814 0.9814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.49295031
-Hartree energ DENC = -2058.15456775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09095858
PAW double counting = 65855.12888918 -64776.90147219
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.57439614
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21494883 eV
energy without entropy = -964.21494883 energy(sigma->0) = -964.21494883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0500: real time 0.0501
SETDIJ: cpu time 0.0800: real time 0.0801
EDDAV: cpu time 18.0870: real time 18.1365
DOS: cpu time 0.0053: real time 0.0054
CHARGE: cpu time 0.7707: real time 0.7714
MIXING: cpu time 0.0340: real time 0.0340
--------------------------------------------
LOOP: cpu time 19.0270: real time 19.0776
eigenvalue-minimisations : 10783
total energy-change (2. order) : 0.2078150E-07 (-0.1580588E-07)
number of electron 512.0000050 magnetization
augmentation part -7.8816740 magnetization
Broyden mixing:
rms(total) = 0.92962E-04 rms(broyden)= 0.92940E-04
rms(prec ) = 0.10218E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4880
2.7444 2.5510 1.6488 1.6488 1.2048 1.2048 0.9484 0.9484 0.9904 0.9904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.49295031
-Hartree energ DENC = -2058.14566081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09042380
PAW double counting = 65857.88704726 -64779.65927627
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.56566999
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21494881 eV
energy without entropy = -964.21494881 energy(sigma->0) = -964.21494881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0636: real time 0.0637
SETDIJ: cpu time 0.0795: real time 0.0795
EDDAV: cpu time 19.5706: real time 19.6528
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7356: real time 0.7365
MIXING: cpu time 0.0516: real time 0.0516
--------------------------------------------
LOOP: cpu time 20.5062: real time 20.5897
eigenvalue-minimisations : 10759
total energy-change (2. order) : 0.4032995E-07 (-0.5831383E-08)
number of electron 512.0000050 magnetization
augmentation part -7.8816897 magnetization
Broyden mixing:
rms(total) = 0.29043E-04 rms(broyden)= 0.29042E-04
rms(prec ) = 0.31551E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4326
2.7157 2.5333 1.7145 1.7145 1.1918 1.1918 1.0367 1.0367 0.9647 0.9647
0.6950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.49295031
-Hartree energ DENC = -2058.14843535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09065543
PAW double counting = 65857.50756047 -64779.27982264
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.56824609
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21494877 eV
energy without entropy = -964.21494877 energy(sigma->0) = -964.21494877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0402: real time 0.0403
SETDIJ: cpu time 0.0815: real time 0.0817
EDDAV: cpu time 16.7197: real time 16.7599
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.7421: real time 0.7430
MIXING: cpu time 0.0479: real time 0.0481
--------------------------------------------
LOOP: cpu time 17.6368: real time 17.6782
eigenvalue-minimisations : 9958
total energy-change (2. order) : 0.9199539E-08 (-0.1206960E-08)
number of electron 512.0000050 magnetization
augmentation part -7.8816940 magnetization
Broyden mixing:
rms(total) = 0.17634E-04 rms(broyden)= 0.17630E-04
rms(prec ) = 0.19659E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4551
2.7861 2.5098 2.1584 1.5969 1.1933 1.1933 1.2991 1.0109 1.0109 0.9053
0.8985 0.8985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.49295031
-Hartree energ DENC = -2058.14937297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09072644
PAW double counting = 65857.37981755 -64779.15210362
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.56913662
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21494876 eV
energy without entropy = -964.21494876 energy(sigma->0) = -964.21494876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.0467: real time 0.0467
SETDIJ: cpu time 0.0809: real time 0.0809
EDDAV: cpu time 12.9607: real time 12.9852
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7852: real time 0.7856
MIXING: cpu time 0.0627: real time 0.0627
--------------------------------------------
LOOP: cpu time 13.9415: real time 13.9665
eigenvalue-minimisations : 6804
total energy-change (2. order) : 0.2049569E-07 (-0.2376068E-09)
number of electron 512.0000050 magnetization
augmentation part -7.8816990 magnetization
Broyden mixing:
rms(total) = 0.73318E-05 rms(broyden)= 0.73307E-05
rms(prec ) = 0.81775E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4353
2.7551 2.4689 2.2737 1.6952 1.2255 1.2255 1.1041 1.1041 1.1421 0.9385
0.9893 0.9893 0.7484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.49295031
-Hartree energ DENC = -2058.15006007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09077984
PAW double counting = 65857.33071643 -64779.10301681
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.56978465
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21494874 eV
energy without entropy = -964.21494874 energy(sigma->0) = -964.21494874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.0521: real time 0.0522
SETDIJ: cpu time 0.0814: real time 0.0814
EDDAV: cpu time 11.7149: real time 11.7445
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.7368: real time 0.7373
MIXING: cpu time 0.0884: real time 0.0885
--------------------------------------------
LOOP: cpu time 12.6790: real time 12.7093
eigenvalue-minimisations : 5741
total energy-change (2. order) :-0.2701427E-08 (-0.5464769E-10)
number of electron 512.0000050 magnetization
augmentation part -7.8816983 magnetization
Broyden mixing:
rms(total) = 0.31480E-05 rms(broyden)= 0.31476E-05
rms(prec ) = 0.35324E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4605
2.6241 2.6241 2.5260 1.5204 1.5204 1.2690 1.2690 1.2333 1.2333 0.9372
0.9372 0.9790 0.9519 0.8227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.49295031
-Hartree energ DENC = -2058.14976559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09075682
PAW double counting = 65857.31554084 -64779.08784294
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.56951489
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21494874 eV
energy without entropy = -964.21494874 energy(sigma->0) = -964.21494874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.0696: real time 0.0697
SETDIJ: cpu time 0.0843: real time 0.0844
EDDAV: cpu time 11.8291: real time 11.8572
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7373: real time 0.7385
MIXING: cpu time 0.0630: real time 0.0632
--------------------------------------------
LOOP: cpu time 12.7887: real time 12.8183
eigenvalue-minimisations : 5752
total energy-change (2. order) :-0.1276021E-08 (-0.2610151E-10)
number of electron 512.0000050 magnetization
augmentation part -7.8816972 magnetization
Broyden mixing:
rms(total) = 0.87220E-06 rms(broyden)= 0.87122E-06
rms(prec ) = 0.98182E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4284
2.6709 2.6709 2.5117 1.6216 1.6216 1.2456 1.2456 1.2008 1.2008 0.9827
0.9827 0.9828 0.9184 0.7846 0.7846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.49295031
-Hartree energ DENC = -2058.14970081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09075153
PAW double counting = 65857.31495100 -64779.08725475
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.56945706
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21494874 eV
energy without entropy = -964.21494874 energy(sigma->0) = -964.21494874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.0584: real time 0.0586
SETDIJ: cpu time 0.0950: real time 0.0963
EDDAV: cpu time 11.5822: real time 11.6342
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.6516: real time 0.6521
MIXING: cpu time 0.0318: real time 0.0319
--------------------------------------------
LOOP: cpu time 12.4245: real time 12.4785
eigenvalue-minimisations : 5677
total energy-change (2. order) : 0.1137323E-08 (-0.1058412E-10)
number of electron 512.0000050 magnetization
augmentation part -7.8816970 magnetization
Broyden mixing:
rms(total) = 0.10751E-05 rms(broyden)= 0.10748E-05
rms(prec ) = 0.12227E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4314
2.6923 2.6923 2.5025 1.8456 1.6185 1.2632 1.2632 1.1658 1.1658 1.1676
1.0804 0.9930 0.9190 0.8726 0.8726 0.7873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.49295031
-Hartree energ DENC = -2058.14969075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09075095
PAW double counting = 65857.31730178 -64779.08960471
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.56944677
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21494874 eV
energy without entropy = -964.21494874 energy(sigma->0) = -964.21494874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.0307: real time 0.0307
SETDIJ: cpu time 0.0752: real time 0.0753
EDDAV: cpu time 11.4275: real time 11.4543
DOS: cpu time 0.0054: real time 0.0054
--------------------------------------------
LOOP: cpu time 11.5387: real time 11.5657
eigenvalue-minimisations : 5623
total energy-change (2. order) : 0.6721166E-09 (-0.4387800E-11)
number of electron 512.0000050 magnetization
augmentation part -7.8816970 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.49295031
-Hartree energ DENC = -2058.14970068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09075174
PAW double counting = 65857.31901712 -64779.09131963
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.56945548
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21494874 eV
energy without entropy = -964.21494874 energy(sigma->0) = -964.21494874
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991
(the norm of the test charge is 1.0000)
1 -80.5167 2 -80.5168 3 -80.4749 4 -80.4749 5 -80.5168
6 -80.5167 7 -80.4749 8 -80.4749 9 -80.5167 10 -80.5168
11 -80.4749 12 -80.4749 13 -80.5167 14 -80.5167 15 -80.4749
16 -80.4749 17 -80.5167 18 -80.5168 19 -80.4749 20 -80.4749
21 -80.5168 22 -80.5168 23 -80.4749 24 -80.4749 25 -80.5167
26 -80.5168 27 -80.4749 28 -80.4749 29 -80.5167 30 -80.5168
31 -80.4749 32 -80.4749 33 -80.5167 34 -80.5167 35 -80.4749
36 -80.4749 37 -80.5168 38 -80.5167 39 -80.4749 40 -80.4749
41 -80.5168 42 -80.5167 43 -80.4749 44 -80.4749 45 -80.5167
46 -80.5167 47 -80.4749 48 -80.4749 49 -80.5167 50 -80.5167
51 -80.4749 52 -80.4749 53 -80.5168 54 -80.5167 55 -80.4749
56 -80.4749 57 -80.5168 58 -80.5167 59 -80.4749 60 -80.4749
61 -80.5167 62 -80.5167 63 -80.4749 64 -80.4749 65 -44.9023
66 -44.9023 67 -44.9632 68 -44.9632 69 -44.9023 70 -44.9023
71 -44.9632 72 -44.9632 73 -44.9023 74 -44.9023 75 -44.9632
76 -44.9632 77 -44.9023 78 -44.9023 79 -44.9632 80 -44.9632
81 -44.9023 82 -44.9023 83 -44.9632 84 -44.9632 85 -44.9023
86 -44.9023 87 -44.9632 88 -44.9632 89 -44.9023 90 -44.9023
91 -44.9632 92 -44.9632 93 -44.9023 94 -44.9023 95 -44.9632
96 -44.9632 97 -44.9023 98 -44.9023 99 -44.9632 100 -44.9632
101 -44.9023 102 -44.9023 103 -44.9632 104 -44.9632 105 -44.9023
106 -44.9023 107 -44.9632 108 -44.9632 109 -44.9023 110 -44.9023
111 -44.9632 112 -44.9632 113 -44.9023 114 -44.9023 115 -44.9632
116 -44.9632 117 -44.9023 118 -44.9023 119 -44.9632 120 -44.9632
121 -44.9023 122 -44.9023 123 -44.9632 124 -44.9632 125 -44.9023
126 -44.9023 127 -44.9632 128 -44.9632
E-fermi : 8.9830 XC(G=0): -11.3153 alpha+bet :-16.2924
Fermi energy: 8.9830139320
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -7.3375 2.00000
2 -6.5392 2.00000
3 -6.5392 2.00000
4 -6.2796 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
18.077 25.218 -0.000 0.001 -0.000 -0.000 0.001 -0.000
25.218 35.186 -0.000 0.001 -0.000 -0.000 0.001 -0.001
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total augmentation occupancy for first ion, spin component: 1
7.934 -3.577 -0.000 -0.041 0.021 0.000 0.016 -0.008
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 1.3190: real time 1.3205
FORLOC: cpu time 0.0147: real time 0.0148
FORNL : cpu time 6.1876: real time 6.1889
STRESS: cpu time 14.8977: real time 14.9205
FORCOR: cpu time 0.0397: real time 0.0398
FORHAR: cpu time 0.0124: real time 0.0124
MIXING: cpu time 0.0514: real time 0.0514
OFIELD: cpu time 0.0001: real time 0.0001
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 -6077.89788 -6078.32003 -6004.44276 -16.83427 -0.00035 0.00001
Hartree 671.78814 671.75355 714.60803 -5.66534 -0.00003 -0.00000
E(xc) -1819.51997 -1819.52146 -1817.87767 0.04910 0.00000 -0.00000
Local -1292.49439 -1292.07067 -1399.96717 22.79324 0.00035 -0.00001
n-local 2163.23831 2163.19010 2149.37881 -0.95651 -0.00005 0.00000
augment -367.27696 -367.27777 -366.60534 0.10149 0.00000 -0.00000
Kinetic 6012.46884 6012.64492 6015.16835 -1.96721 0.00006 -0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.49581 0.58835 0.45197 -2.47948 -0.00001 0.00000
in kB 0.59466 0.70564 0.54208 -2.97379 -0.00002 0.00000
external pressure = 0.61 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
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.112E-04 0.758E-04 -.132E+02 -.412E-12 -.237E-12 -.124E-13 0.103E-04 -.767E-04 0.132E+02 0.700E-07 -.118E-07 0.866E-07
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.55336 0.89144 2.52649 -0.037939 0.000780 0.000567
1.53469 4.45721 7.58139 0.037939 -0.000894 0.000576
12.33220 0.00000 10.10826 0.081224 -0.000078 0.001340
0.02000 0.00000 5.05336 -0.081224 0.000088 0.001309
0.00934 3.56576 2.52649 -0.037878 0.000917 0.000584
12.34286 1.78289 7.58139 0.037878 -0.000896 0.000576
1.52403 2.67433 10.10826 0.081153 -0.000090 0.001320
1.56402 2.67433 5.05336 -0.081153 0.000116 0.001347
1.55336 6.24009 2.52649 -0.037939 0.000911 0.000576
1.53469 9.80586 7.58139 0.037939 -0.000894 0.000577
12.33220 5.34865 10.10826 0.081224 -0.000075 0.001328
0.02000 5.34865 5.05336 -0.081224 0.000076 0.001328
0.00934 8.91441 2.52649 -0.037878 0.000917 0.000574
12.34286 7.13154 7.58139 0.037878 -0.000900 0.000576
1.52403 8.02298 10.10826 0.081153 -0.000089 0.001332
1.56402 8.02298 5.05336 -0.081153 0.000067 0.001329
4.64141 0.89144 2.52649 -0.037957 0.000771 0.000567
4.62274 4.45721 7.58139 0.037958 -0.000903 0.000576
3.06805 0.00000 10.10826 0.081183 -0.000081 0.001343
3.10805 0.00000 5.05336 -0.081183 0.000086 0.001306
3.09739 3.56576 2.52649 -0.037963 0.000918 0.000584
3.07871 1.78289 7.58139 0.037963 -0.000896 0.000577
4.61208 2.67433 10.10826 0.081186 -0.000075 0.001319
4.65207 2.67433 5.05336 -0.081186 0.000131 0.001347
4.64141 6.24009 2.52649 -0.037958 0.000902 0.000575
4.62274 9.80586 7.58139 0.037958 -0.000903 0.000578
3.06805 5.34865 10.10826 0.081183 -0.000078 0.001331
3.10805 5.34865 5.05336 -0.081183 0.000074 0.001324
3.09739 8.91441 2.52649 -0.037963 0.000917 0.000574
3.07871 7.13154 7.58139 0.037963 -0.000900 0.000577
4.61208 8.02298 10.10826 0.081186 -0.000075 0.001331
4.65207 8.02298 5.05336 -0.081186 0.000082 0.001329
7.72946 0.89144 2.52649 -0.037957 0.000773 0.000569
7.71079 4.45721 7.58139 0.037958 -0.000902 0.000574
6.15610 0.00000 10.10826 0.081186 -0.000079 0.001340
6.19610 0.00000 5.05336 -0.081186 0.000088 0.001309
6.18544 3.56576 2.52649 -0.037957 0.000918 0.000584
6.16676 1.78289 7.58139 0.037957 -0.000896 0.000576
7.70013 2.67433 10.10826 0.081186 -0.000078 0.001316
7.74012 2.67433 5.05336 -0.081186 0.000128 0.001350
7.72946 6.24009 2.52649 -0.037958 0.000904 0.000577
7.71079 9.80586 7.58139 0.037958 -0.000902 0.000576
6.15610 5.34865 10.10826 0.081186 -0.000076 0.001328
6.19610 5.34865 5.05336 -0.081186 0.000076 0.001327
6.18544 8.91441 2.52649 -0.037957 0.000917 0.000575
6.16676 7.13154 7.58139 0.037957 -0.000900 0.000576
7.70013 8.02298 10.10826 0.081186 -0.000078 0.001328
7.74012 8.02298 5.05336 -0.081186 0.000079 0.001333
10.81751 0.89144 2.52649 -0.037938 0.000763 0.000569
10.79884 4.45721 7.58139 0.037939 -0.000911 0.000574
9.24415 0.00000 10.10826 0.081183 -0.000077 0.001337
9.28415 0.00000 5.05336 -0.081183 0.000090 0.001312
9.27349 3.56576 2.52649 -0.037963 0.000917 0.000585
9.25481 1.78289 7.58139 0.037963 -0.000896 0.000575
10.78818 2.67433 10.10826 0.081152 -0.000063 0.001316
10.82817 2.67433 5.05336 -0.081153 0.000142 0.001350
10.81751 6.24009 2.52649 -0.037939 0.000894 0.000577
10.79884 9.80586 7.58139 0.037939 -0.000911 0.000576
9.24415 5.34865 10.10826 0.081183 -0.000074 0.001324
9.28415 5.34865 5.05336 -0.081183 0.000078 0.001331
9.27349 8.91441 2.52649 -0.037963 0.000917 0.000575
9.25481 7.13154 7.58139 0.037963 -0.000900 0.000576
10.78818 8.02298 10.10826 0.081153 -0.000063 0.001328
10.82817 8.02298 5.05336 -0.081153 0.000094 0.001333
1.56385 0.89144 4.42750 -0.034326 0.000250 -0.001186
1.52420 4.45721 9.48240 0.034327 -0.000337 -0.001187
0.00603 0.00000 1.89353 -0.010462 -0.000368 -0.000697
12.34617 0.00000 6.94843 0.010461 0.000415 -0.000720
0.01983 3.56576 4.42750 -0.034449 0.000354 -0.001189
12.33237 1.78289 9.48240 0.034448 -0.000342 -0.001185
1.55005 2.67433 1.89353 -0.010413 -0.000361 -0.000737
1.53800 2.67433 6.94843 0.010412 0.000418 -0.000714
1.56385 6.24009 4.42750 -0.034327 0.000356 -0.001185
1.52420 9.80586 9.48240 0.034327 -0.000336 -0.001195
0.00603 5.34865 1.89353 -0.010461 -0.000418 -0.000719
12.34617 5.34865 6.94843 0.010461 0.000413 -0.000717
0.01983 8.91441 4.42750 -0.034448 0.000368 -0.001185
12.33237 7.13154 9.48240 0.034448 -0.000346 -0.001188
1.55005 8.02298 1.89353 -0.010413 -0.000414 -0.000718
1.53800 8.02298 6.94843 0.010412 0.000415 -0.000717
4.65190 0.89144 4.42750 -0.034341 0.000241 -0.001188
4.61225 4.45721 9.48240 0.034341 -0.000345 -0.001185
3.09408 0.00000 1.89353 -0.010391 -0.000367 -0.000695
3.08202 0.00000 6.94843 0.010390 0.000416 -0.000722
3.10788 3.56576 4.42750 -0.034334 0.000353 -0.001184
3.06822 1.78289 9.48240 0.034334 -0.000344 -0.001190
4.63810 2.67433 1.89353 -0.010394 -0.000363 -0.000738
4.62605 2.67433 6.94843 0.010393 0.000416 -0.000714
4.65190 6.24009 4.42750 -0.034341 0.000348 -0.001187
4.61225 9.80586 9.48240 0.034341 -0.000345 -0.001193
3.09408 5.34865 1.89353 -0.010390 -0.000417 -0.000717
3.08202 5.34865 6.94843 0.010390 0.000414 -0.000718
3.10788 8.91441 4.42750 -0.034334 0.000366 -0.001180
3.06822 7.13154 9.48240 0.034334 -0.000348 -0.001192
4.63810 8.02298 1.89353 -0.010393 -0.000417 -0.000718
4.62605 8.02298 6.94843 0.010393 0.000413 -0.000717
7.73995 0.89144 4.42750 -0.034341 0.000241 -0.001190
7.70030 4.45721 9.48240 0.034341 -0.000346 -0.001184
6.18213 0.00000 1.89353 -0.010394 -0.000368 -0.000697
6.17007 0.00000 6.94843 0.010393 0.000415 -0.000720
6.19593 3.56576 4.42750 -0.034339 0.000354 -0.001189
6.15627 1.78289 9.48240 0.034339 -0.000342 -0.001185
7.72615 2.67433 1.89353 -0.010394 -0.000363 -0.000737
7.71410 2.67433 6.94843 0.010393 0.000416 -0.000714
7.73995 6.24009 4.42750 -0.034341 0.000347 -0.001189
7.70030 9.80586 9.48240 0.034341 -0.000345 -0.001191
6.18213 5.34865 1.89353 -0.010393 -0.000418 -0.000719
6.17007 5.34865 6.94843 0.010393 0.000414 -0.000716
6.19593 8.91441 4.42750 -0.034339 0.000368 -0.001185
6.15627 7.13154 9.48240 0.034339 -0.000346 -0.001187
7.72615 8.02298 1.89353 -0.010393 -0.000416 -0.000718
7.71410 8.02298 6.94843 0.010393 0.000414 -0.000718
10.82800 0.89144 4.42750 -0.034326 0.000233 -0.001192
10.78835 4.45721 9.48240 0.034327 -0.000354 -0.001181
9.27018 0.00000 1.89353 -0.010391 -0.000369 -0.000698
9.25812 0.00000 6.94843 0.010390 0.000414 -0.000719
9.28398 3.56576 4.42750 -0.034334 0.000356 -0.001194
9.24432 1.78289 9.48240 0.034334 -0.000341 -0.001180
10.81420 2.67433 1.89353 -0.010412 -0.000365 -0.000737
10.80215 2.67433 6.94843 0.010413 0.000414 -0.000714
10.82800 6.24009 4.42750 -0.034327 0.000339 -0.001191
10.78835 9.80586 9.48240 0.034327 -0.000353 -0.001189
9.27018 5.34865 1.89353 -0.010390 -0.000419 -0.000720
9.25812 5.34865 6.94843 0.010390 0.000413 -0.000715
9.28398 8.91441 4.42750 -0.034334 0.000369 -0.001190
9.24432 7.13154 9.48240 0.034334 -0.000344 -0.001182
10.81420 8.02298 1.89353 -0.010412 -0.000418 -0.000718
10.80215 8.02298 6.94843 0.010413 0.000412 -0.000717
-----------------------------------------------------------------------------------
total drift: -0.000001 -0.000001 0.004798
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -964.21494874 eV
energy without entropy= -964.21494874 energy(sigma->0) = -964.21494874
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.1651: real time 0.1652
--------------------------------------------------------------------------------------------------------
stress matrix after NEB project (eV)
0.49581 -2.47948 0.00000
-2.47948 0.58835 -0.00001
0.00000 -0.00001 0.45197
FORCES: max atom, RMS 0.081235 0.048279
FORCE total and by dimension 0.546215 0.081224
Stress total and by dimension 3.618279 2.479484
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
HAMIL1: cpu time 550.2067: real time 550.9613
LRDIAG: cpu time 5.1878: real time 5.2095
LRDIIS: cpu time 22.3782: real time 22.4067
--------------------------------------------
LOOP: cpu time 577.7730: real time 578.5777
free energy TOTEN = -2651.61096467 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
HAMIL1: cpu time 550.4221: real time 550.9691
LRDIAG: cpu time 5.2802: real time 5.2839
LRDIIS: cpu time 13.5994: real time 13.6218
--------------------------------------------
LOOP: cpu time 569.3018: real time 569.8748
free energy TOTEN = -1860.01732419 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
HAMIL1: cpu time 556.1173: real time 556.8522
LRDIAG: cpu time 3.1651: real time 3.1661
LRDIIS: cpu time 14.3490: real time 14.3756
--------------------------------------------
LOOP: cpu time 573.6314: real time 574.3939
free energy TOTEN = -1863.94322996 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
LRDIAG: cpu time 3.2863: real time 3.2918
LRDIIS: cpu time 14.9970: real time 15.0274
--------------------------------------------
LOOP: cpu time 18.2831: real time 18.3190
free energy TOTEN = -1864.11117098 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
LRDIAG: cpu time 3.5869: real time 3.5929
LRDIIS: cpu time 16.0794: real time 16.1089
--------------------------------------------
LOOP: cpu time 19.6665: real time 19.7020
free energy TOTEN = -1864.10810971 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
LRDIAG: cpu time 3.4088: real time 3.4130
LRDIIS: cpu time 17.4128: real time 17.4443
--------------------------------------------
LOOP: cpu time 20.8214: real time 20.8572
free energy TOTEN = -1864.09951397 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
LRDIAG: cpu time 3.1484: real time 3.1516
LRDIIS: cpu time 17.5664: real time 17.5977
--------------------------------------------
LOOP: cpu time 20.7148: real time 20.7493
free energy TOTEN = -1864.10239863 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
LRDIAG: cpu time 3.4181: real time 3.4226
LRDIIS: cpu time 19.4635: real time 19.4992
--------------------------------------------
LOOP: cpu time 22.8816: real time 22.9218
free energy TOTEN = -1864.10039889 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
LRDIAG: cpu time 3.9751: real time 3.9794
LRDIIS: cpu time 18.7289: real time 18.7684
--------------------------------------------
LOOP: cpu time 22.7040: real time 22.7478
free energy TOTEN = -1864.10389704 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
HAMIL1: cpu time 547.0326: real time 547.8897
LRDIAG: cpu time 4.9655: real time 4.9736
LRDIIS: cpu time 22.3829: real time 22.4268
--------------------------------------------
LOOP: cpu time 574.3812: real time 575.2903
free energy TOTEN = -2637.45537740 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
HAMIL1: cpu time 548.4063: real time 549.2609
LRDIAG: cpu time 5.3309: real time 5.3374
LRDIIS: cpu time 17.5647: real time 17.6654
--------------------------------------------
LOOP: cpu time 571.3018: real time 572.2635
free energy TOTEN = -1860.58669683 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
HAMIL1: cpu time 554.0116: real time 554.7014
LRDIAG: cpu time 3.3997: real time 3.4010
LRDIIS: cpu time 14.6640: real time 14.6799
--------------------------------------------
LOOP: cpu time 572.0754: real time 572.7824
free energy TOTEN = -1864.53228253 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
LRDIAG: cpu time 3.2020: real time 3.2029
LRDIIS: cpu time 14.4691: real time 14.4933
--------------------------------------------
LOOP: cpu time 17.6710: real time 17.6960
free energy TOTEN = -1864.72003423 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
LRDIAG: cpu time 2.6278: real time 2.6294
LRDIIS: cpu time 15.2862: real time 15.3069
--------------------------------------------
LOOP: cpu time 17.9140: real time 17.9363
free energy TOTEN = -1864.71251595 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
LRDIAG: cpu time 3.3753: real time 3.3772
LRDIIS: cpu time 17.6272: real time 17.6584
--------------------------------------------
LOOP: cpu time 21.0025: real time 21.0356
free energy TOTEN = -1864.71268395 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
LRDIAG: cpu time 3.3511: real time 3.3548
LRDIIS: cpu time 18.4706: real time 18.4973
--------------------------------------------
LOOP: cpu time 21.8218: real time 21.8522
free energy TOTEN = -1864.71314278 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
LRDIAG: cpu time 3.1846: real time 3.1872
LRDIIS: cpu time 18.3153: real time 18.3447
--------------------------------------------
LOOP: cpu time 21.4998: real time 21.5317
free energy TOTEN = -1864.71485564 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
LRDIAG: cpu time 3.7920: real time 3.7948
LRDIIS: cpu time 19.2716: real time 19.3006
--------------------------------------------
LOOP: cpu time 23.0637: real time 23.0954
free energy TOTEN = -1864.71433699 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
HAMIL1: cpu time 724.6575: real time 727.4847
LRDIAG: cpu time 4.0054: real time 4.0093
LRDIIS: cpu time 22.6383: real time 22.6834
--------------------------------------------
LOOP: cpu time 751.3014: real time 754.1775
free energy TOTEN = -2786.66897766 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
HAMIL1: cpu time 558.8896: real time 559.7344
LRDIAG: cpu time 4.4977: real time 4.5038
LRDIIS: cpu time 14.0110: real time 14.0269
--------------------------------------------
LOOP: cpu time 577.3985: real time 578.2652
free energy TOTEN = -1859.55205082 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
HAMIL1: cpu time 553.3731: real time 554.1336
LRDIAG: cpu time 3.0790: real time 3.0813
LRDIIS: cpu time 14.1346: real time 14.1577
--------------------------------------------
LOOP: cpu time 570.5867: real time 571.3725
free energy TOTEN = -1863.00794351 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
LRDIAG: cpu time 3.0252: real time 3.0281
LRDIIS: cpu time 14.5158: real time 14.5386
--------------------------------------------
LOOP: cpu time 17.5409: real time 17.5666
free energy TOTEN = -1863.04160367 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
LRDIAG: cpu time 3.7456: real time 3.7476
LRDIIS: cpu time 15.3394: real time 15.3629
--------------------------------------------
LOOP: cpu time 19.0850: real time 19.1106
free energy TOTEN = -1863.07022087 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
LRDIAG: cpu time 3.2010: real time 3.2038
LRDIIS: cpu time 16.5623: real time 16.5892
--------------------------------------------
LOOP: cpu time 19.7634: real time 19.7931
free energy TOTEN = -1863.07612991 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
LRDIAG: cpu time 3.2391: real time 3.2426
LRDIIS: cpu time 17.6112: real time 17.6419
--------------------------------------------
LOOP: cpu time 20.8502: real time 20.8844
free energy TOTEN = -1863.07189235 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
LRDIAG: cpu time 3.2749: real time 3.2782
LRDIIS: cpu time 18.7852: real time 18.8156
--------------------------------------------
LOOP: cpu time 22.0602: real time 22.0938
free energy TOTEN = -1863.06950175 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
LRDIAG: cpu time 3.5701: real time 3.5741
LRDIIS: cpu time 19.4527: real time 19.4846
--------------------------------------------
LOOP: cpu time 23.0229: real time 23.0587
free energy TOTEN = -1863.06949157 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 4.4604: real time 4.4698
HAMIL1: cpu time 7.0064: real time 7.0226
LRDIAG: cpu time 3.9270: real time 3.9328
LRDIIS: cpu time 16.2480: real time 16.2755
LRDIAG: cpu time 4.7486: real time 4.7535
--------------------------------------------
LOOP: cpu time 36.3906: real time 36.4545
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 = -22.48053568
---------------------------------------------------
free energy TOTEN = -22.48053568 eV
energy without entropy = -22.48053568
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 3.9375: real time 3.9456
HAMIL1: cpu time 6.1091: real time 6.1194
LRDIAG: cpu time 3.7169: real time 3.7212
LRDIIS: cpu time 15.4293: real time 15.4687
LRDIAG: cpu time 4.5925: real time 4.5974
--------------------------------------------
LOOP: cpu time 33.7856: real time 33.8525
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 = -23.07237675
---------------------------------------------------
free energy TOTEN = -23.07237675 eV
energy without entropy = -23.07237675
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 4.4030: real time 4.4100
HAMIL1: cpu time 6.9171: real time 6.9296
LRDIAG: cpu time 3.9122: real time 3.9163
LRDIIS: cpu time 14.5989: real time 14.6290
LRDIAG: cpu time 3.3697: real time 3.3729
--------------------------------------------
LOOP: cpu time 33.2010: real time 33.2580
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 = -23.08161558
---------------------------------------------------
free energy TOTEN = -23.08161558 eV
energy without entropy = -23.08161558
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 4.1149: real time 4.1232
HAMIL1: cpu time 6.4625: real time 6.4743
LRDIAG: cpu time 3.9594: real time 3.9625
LRDIIS: cpu time 15.1520: real time 15.1829
LRDIAG: cpu time 3.6132: real time 3.6163
--------------------------------------------
LOOP: cpu time 33.3022: real time 33.3593
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 = -23.08201564
---------------------------------------------------
free energy TOTEN = -23.08201564 eV
energy without entropy = -23.08201564
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 4.4916: real time 4.4977
HAMIL1: cpu time 6.9354: real time 6.9473
LRDIAG: cpu time 3.6584: real time 3.6620
LRDIIS: cpu time 14.4469: real time 14.4748
LRDIAG: cpu time 3.3198: real time 3.3224
--------------------------------------------
LOOP: cpu time 32.8524: real time 32.9044
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 = -23.08204458
---------------------------------------------------
free energy TOTEN = -23.08204458 eV
energy without entropy = -23.08204458
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 3.7278: real time 3.7331
HAMIL1: cpu time 6.9658: real time 6.9792
LRDIAG: cpu time 3.9231: real time 3.9269
LRDIIS: cpu time 16.1946: real time 16.2292
LRDIAG: cpu time 3.5691: real time 3.5722
--------------------------------------------
LOOP: cpu time 34.3809: real time 34.4410
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 = -23.08204632
---------------------------------------------------
free energy TOTEN = -23.08204632 eV
energy without entropy = -23.08204632
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 4.3687: real time 4.3751
HAMIL1: cpu time 6.2675: real time 6.2783
LRDIAG: cpu time 3.2114: real time 3.2166
LRDIIS: cpu time 16.6036: real time 16.6370
LRDIAG: cpu time 2.7710: real time 2.7729
--------------------------------------------
LOOP: cpu time 33.2225: real time 33.2803
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 = -23.08204733
---------------------------------------------------
free energy TOTEN = -23.08204733 eV
energy without entropy = -23.08204733
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 4.4217: real time 4.4288
HAMIL1: cpu time 6.9588: real time 6.9722
LRDIAG: cpu time 3.9211: real time 3.9265
LRDIIS: cpu time 17.0334: real time 17.0619
LRDIAG: cpu time 3.3783: real time 3.3811
--------------------------------------------
LOOP: cpu time 35.7135: real time 35.7706
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 = -23.08204774
---------------------------------------------------
free energy TOTEN = -23.08204774 eV
energy without entropy = -23.08204774
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 46.162 0.042 0.000
dielectric tensor component 1 : 7.253 0.006 0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 4.1798: real time 4.1890
HAMIL1: cpu time 6.6199: real time 6.6309
LRDIAG: cpu time 3.8850: real time 3.8889
LRDIIS: cpu time 16.3182: real time 16.3493
LRDIAG: cpu time 5.0560: real time 5.0611
--------------------------------------------
LOOP: cpu time 36.0592: real time 36.1194
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 = -22.47127610
---------------------------------------------------
free energy TOTEN = -22.47127610 eV
energy without entropy = -22.47127610
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 4.1401: real time 4.1475
HAMIL1: cpu time 6.9556: real time 6.9721
LRDIAG: cpu time 3.6219: real time 3.6275
LRDIIS: cpu time 14.2091: real time 14.2379
LRDIAG: cpu time 4.7079: real time 4.7145
--------------------------------------------
LOOP: cpu time 33.6348: real time 33.6998
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 = -23.05533606
---------------------------------------------------
free energy TOTEN = -23.05533606 eV
energy without entropy = -23.05533606
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 4.3975: real time 4.4048
HAMIL1: cpu time 6.8832: real time 6.8950
LRDIAG: cpu time 3.8956: real time 3.9007
LRDIIS: cpu time 14.8050: real time 14.8326
LRDIAG: cpu time 2.6386: real time 2.6400
--------------------------------------------
LOOP: cpu time 32.6200: real time 32.6732
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 = -23.06444407
---------------------------------------------------
free energy TOTEN = -23.06444407 eV
energy without entropy = -23.06444407
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 4.4283: real time 4.4342
HAMIL1: cpu time 6.8828: real time 6.8937
LRDIAG: cpu time 3.6697: real time 3.6761
LRDIIS: cpu time 14.8626: real time 14.8889
LRDIAG: cpu time 3.5741: real time 3.5791
--------------------------------------------
LOOP: cpu time 33.4177: real time 33.4722
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 = -23.06484159
---------------------------------------------------
free energy TOTEN = -23.06484159 eV
energy without entropy = -23.06484159
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 4.2157: real time 4.2216
HAMIL1: cpu time 5.9409: real time 5.9538
LRDIAG: cpu time 3.2480: real time 3.2497
LRDIIS: cpu time 15.6429: real time 15.6671
LRDIAG: cpu time 3.5223: real time 3.5250
--------------------------------------------
LOOP: cpu time 32.5700: real time 32.6172
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 = -23.06487082
---------------------------------------------------
free energy TOTEN = -23.06487082 eV
energy without entropy = -23.06487082
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 4.2484: real time 4.2564
HAMIL1: cpu time 6.3468: real time 6.3583
LRDIAG: cpu time 3.5982: real time 3.6017
LRDIIS: cpu time 15.8632: real time 15.8875
LRDIAG: cpu time 3.5700: real time 3.5723
--------------------------------------------
LOOP: cpu time 33.6269: real time 33.6763
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 = -23.06487271
---------------------------------------------------
free energy TOTEN = -23.06487271 eV
energy without entropy = -23.06487271
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 3.7523: real time 3.7584
HAMIL1: cpu time 6.8780: real time 6.8895
LRDIAG: cpu time 3.9340: real time 3.9382
LRDIIS: cpu time 16.7622: real time 16.7959
LRDIAG: cpu time 4.0844: real time 4.0863
--------------------------------------------
LOOP: cpu time 35.4110: real time 35.4684
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 = -23.06487251
---------------------------------------------------
free energy TOTEN = -23.06487251 eV
energy without entropy = -23.06487251
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 3.7361: real time 3.7409
HAMIL1: cpu time 6.4709: real time 6.4820
LRDIAG: cpu time 3.5478: real time 3.5506
LRDIIS: cpu time 16.9589: real time 16.9879
LRDIAG: cpu time 3.4478: real time 3.4512
--------------------------------------------
LOOP: cpu time 34.1616: real time 34.2127
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 = -23.06487350
---------------------------------------------------
free energy TOTEN = -23.06487350 eV
energy without entropy = -23.06487350
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.042 46.129 -0.000
dielectric tensor component 2 : 0.006 7.248 -0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 4.4342: real time 4.4391
HAMIL1: cpu time 6.7987: real time 6.8107
LRDIAG: cpu time 3.5709: real time 3.5745
LRDIIS: cpu time 16.0736: real time 16.1043
LRDIAG: cpu time 4.8886: real time 4.8932
--------------------------------------------
LOOP: cpu time 35.7661: real time 35.8220
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 = -23.42203723
---------------------------------------------------
free energy TOTEN = -23.42203723 eV
energy without entropy = -23.42203723
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 4.3636: real time 4.3704
HAMIL1: cpu time 6.9370: real time 6.9512
LRDIAG: cpu time 3.8528: real time 3.8564
LRDIIS: cpu time 14.5868: real time 14.6048
LRDIAG: cpu time 5.7281: real time 5.7355
--------------------------------------------
LOOP: cpu time 35.4684: real time 35.5184
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 = -24.13851465
---------------------------------------------------
free energy TOTEN = -24.13851465 eV
energy without entropy = -24.13851465
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 4.2721: real time 4.2853
HAMIL1: cpu time 6.5241: real time 6.5378
LRDIAG: cpu time 3.2955: real time 3.3062
LRDIIS: cpu time 21.7200: real time 21.8200
LRDIAG: cpu time 3.1646: real time 3.1766
--------------------------------------------
LOOP: cpu time 38.9767: real time 39.1262
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 = -24.14935896
---------------------------------------------------
free energy TOTEN = -24.14935896 eV
energy without entropy = -24.14935896
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 6.4793: real time 6.5088
HAMIL1: cpu time 7.5988: real time 7.6285
LRDIAG: cpu time 3.6469: real time 3.6629
LRDIIS: cpu time 21.9682: real time 22.0690
LRDIAG: cpu time 3.1785: real time 3.1895
--------------------------------------------
LOOP: cpu time 42.8719: real time 43.0589
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 = -24.14976489
---------------------------------------------------
free energy TOTEN = -24.14976489 eV
energy without entropy = -24.14976489
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 5.6078: real time 5.6301
HAMIL1: cpu time 8.0966: real time 8.1333
LRDIAG: cpu time 3.0251: real time 3.0273
LRDIIS: cpu time 14.2814: real time 14.3032
LRDIAG: cpu time 3.2041: real time 3.2055
--------------------------------------------
LOOP: cpu time 34.2152: real time 34.2997
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 = -24.14979704
---------------------------------------------------
free energy TOTEN = -24.14979704 eV
energy without entropy = -24.14979704
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 4.2083: real time 4.2132
HAMIL1: cpu time 5.6887: real time 5.6972
LRDIAG: cpu time 3.5154: real time 3.5175
LRDIIS: cpu time 15.5029: real time 15.5207
LRDIAG: cpu time 3.1998: real time 3.2015
--------------------------------------------
LOOP: cpu time 32.1153: real time 32.1503
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 = -24.14979827
---------------------------------------------------
free energy TOTEN = -24.14979827 eV
energy without entropy = -24.14979827
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 4.0508: real time 4.0568
HAMIL1: cpu time 6.4112: real time 6.4208
LRDIAG: cpu time 3.4533: real time 3.4570
LRDIIS: cpu time 16.0509: real time 16.0780
LRDIAG: cpu time 2.9687: real time 2.9707
--------------------------------------------
LOOP: cpu time 32.9353: real time 32.9837
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 = -24.14979847
---------------------------------------------------
free energy TOTEN = -24.14979847 eV
energy without entropy = -24.14979847
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 3.9520: real time 3.9575
HAMIL1: cpu time 6.0019: real time 6.0079
LRDIAG: cpu time 2.4535: real time 2.4547
LRDIIS: cpu time 15.9383: real time 15.9676
LRDIAG: cpu time 3.0161: real time 3.0176
--------------------------------------------
LOOP: cpu time 31.3621: real time 31.4055
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 = -24.14979906
---------------------------------------------------
free energy TOTEN = -24.14979906 eV
energy without entropy = -24.14979906
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.000 -0.000 48.297
dielectric tensor component 3 : 0.000 -0.000 7.542
--------------------------------------------------------------------------------------------------------
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
------------------------------------------------------
7.253032 0.005744 0.000002
0.005736 7.248491 -0.000043
0.000002 -0.000018 7.542231
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
POT+DIJ: cpu time 3.8536: real time 3.8580
HAMIL1: cpu time 6.1913: real time 6.1989
LRDIAG: cpu time 3.2586: real time 3.2614
LRDIIS: cpu time 16.1836: real time 16.2512
LRDIAG: cpu time 5.4241: real time 5.4273
--------------------------------------------
LOOP: cpu time 34.9116: real time 34.9972
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 = -22.48053568
---------------------------------------------------
free energy TOTEN = -22.48053568 eV
energy without entropy = -22.48053568
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 5.1243: real time 5.1309
HAMIL1: cpu time 7.8655: real time 7.8818
LRDIAG: cpu time 4.7538: real time 4.7620
LRDIIS: cpu time 15.7193: real time 15.7564
LRDIAG: cpu time 6.1775: real time 6.1864
MIXING: cpu time 0.0618: real time 0.0619
--------------------------------------------
LOOP: cpu time 43.6830: real time 43.7665
Broyden mixing:
rms(total) = 0.69592E+00 rms(broyden)= 0.69581E+00
rms(prec ) = 0.82041E+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 = -23.07237675
---------------------------------------------------
free energy TOTEN = -23.07237675 eV
energy without entropy = -23.07237675
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 3.8839: real time 3.8937
HAMIL1: cpu time 6.8952: real time 6.9132
LRDIAG: cpu time 3.8938: real time 3.9005
LRDIIS: cpu time 14.8583: real time 14.8902
LRDIAG: cpu time 3.2849: real time 3.2893
MIXING: cpu time 0.0680: real time 0.0681
--------------------------------------------
LOOP: cpu time 35.2292: real time 35.3034
Broyden mixing:
rms(total) = 0.41096E+00 rms(broyden)= 0.41095E+00
rms(prec ) = 0.47819E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3586
2.3586
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43847295
-V(xc)+E(xc) XCENC = 0.25238439
PAW double counting = 1.95156641 -1.94940783
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.23799924
---------------------------------------------------
free energy TOTEN = -22.42192921 eV
energy without entropy = -22.42192921
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 4.5013: real time 4.5109
HAMIL1: cpu time 6.9780: real time 6.9936
LRDIAG: cpu time 3.9787: real time 3.9854
LRDIIS: cpu time 14.9828: real time 15.0152
LRDIAG: cpu time 3.5594: real time 3.5647
MIXING: cpu time 0.0661: real time 0.0663
--------------------------------------------
LOOP: cpu time 37.2407: real time 37.3159
Broyden mixing:
rms(total) = 0.64139E-01 rms(broyden)= 0.64137E-01
rms(prec ) = 0.72874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2176
2.0590 2.3761
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33009458
-V(xc)+E(xc) XCENC = 1.41694922
PAW double counting = 10.44258148 -10.42926203
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.43091428
---------------------------------------------------
free energy TOTEN = -22.33074019 eV
energy without entropy = -22.33074019
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 4.4363: real time 4.4452
HAMIL1: cpu time 6.9679: real time 6.9841
LRDIAG: cpu time 3.8710: real time 3.8772
LRDIIS: cpu time 14.9901: real time 15.0216
LRDIAG: cpu time 3.5610: real time 3.5651
MIXING: cpu time 0.0586: real time 0.0586
--------------------------------------------
LOOP: cpu time 37.1301: real time 37.2024
Broyden mixing:
rms(total) = 0.77362E-02 rms(broyden)= 0.77351E-02
rms(prec ) = 0.84543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0206
1.4947 2.4727 2.0944
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40566196
-V(xc)+E(xc) XCENC = 1.54785854
PAW double counting = 10.35522528 -10.33974671
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52437476
---------------------------------------------------
free energy TOTEN = -22.36669960 eV
energy without entropy = -22.36669960
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 4.5099: real time 4.5189
HAMIL1: cpu time 6.9447: real time 6.9588
LRDIAG: cpu time 3.5463: real time 3.5515
LRDIIS: cpu time 15.0451: real time 15.0792
LRDIAG: cpu time 3.5797: real time 3.5861
MIXING: cpu time 0.0622: real time 0.0625
--------------------------------------------
LOOP: cpu time 36.9033: real time 36.9792
Broyden mixing:
rms(total) = 0.37098E-02 rms(broyden)= 0.37095E-02
rms(prec ) = 0.39825E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0937
1.0485 1.8582 2.9576 2.5103
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41877067
-V(xc)+E(xc) XCENC = 1.56204899
PAW double counting = 10.15298628 -10.13754251
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53057441
---------------------------------------------------
free energy TOTEN = -22.37185232 eV
energy without entropy = -22.37185232
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 4.3109: real time 4.3212
HAMIL1: cpu time 5.9936: real time 6.0083
LRDIAG: cpu time 3.9028: real time 3.9096
LRDIIS: cpu time 15.4082: real time 15.4406
LRDIAG: cpu time 3.3413: real time 3.3454
MIXING: cpu time 0.0677: real time 0.0679
--------------------------------------------
LOOP: cpu time 35.6720: real time 35.7446
Broyden mixing:
rms(total) = 0.72331E-03 rms(broyden)= 0.72318E-03
rms(prec ) = 0.86523E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8735
2.8150 2.4276 1.9869 0.9483 1.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42189662
-V(xc)+E(xc) XCENC = 1.56818492
PAW double counting = 9.95746648 -9.94211450
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53681634
---------------------------------------------------
free energy TOTEN = -22.37517605 eV
energy without entropy = -22.37517605
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 4.4060: real time 4.4149
HAMIL1: cpu time 6.9008: real time 6.9170
LRDIAG: cpu time 3.8592: real time 3.8650
LRDIIS: cpu time 15.7390: real time 15.7745
LRDIAG: cpu time 3.6768: real time 3.6810
MIXING: cpu time 0.0514: real time 0.0515
--------------------------------------------
LOOP: cpu time 37.7897: real time 37.8650
Broyden mixing:
rms(total) = 0.22541E-03 rms(broyden)= 0.22537E-03
rms(prec ) = 0.26529E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8049
2.8890 2.4514 1.9373 1.6303 0.9607 0.9607
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42476035
-V(xc)+E(xc) XCENC = 1.56909896
PAW double counting = 9.97842114 -9.96306274
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53480135
---------------------------------------------------
free energy TOTEN = -22.37510434 eV
energy without entropy = -22.37510434
----------------------------------------- Iteration 1( 9) ---------------------------------------
POT+DIJ: cpu time 4.4712: real time 4.4799
HAMIL1: cpu time 6.5756: real time 6.5859
LRDIAG: cpu time 3.8059: real time 3.8098
LRDIIS: cpu time 16.2956: real time 16.3278
LRDIAG: cpu time 3.2644: real time 3.2667
MIXING: cpu time 0.0705: real time 0.0707
--------------------------------------------
LOOP: cpu time 37.0680: real time 37.1303
Broyden mixing:
rms(total) = 0.70715E-04 rms(broyden)= 0.70705E-04
rms(prec ) = 0.76513E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8236
2.8681 2.4819 2.2518 1.8671 1.3387 1.0152 0.9429
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42431218
-V(xc)+E(xc) XCENC = 1.56906338
PAW double counting = 9.97720110 -9.96183692
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53528988
---------------------------------------------------
free energy TOTEN = -22.37517451 eV
energy without entropy = -22.37517451
----------------------------------------- Iteration 1( 10) ---------------------------------------
POT+DIJ: cpu time 4.4692: real time 4.4797
HAMIL1: cpu time 7.0180: real time 7.0352
LRDIAG: cpu time 3.9367: real time 3.9441
LRDIIS: cpu time 17.5306: real time 17.5652
LRDIAG: cpu time 3.6108: real time 3.6145
MIXING: cpu time 0.0228: real time 0.0229
--------------------------------------------
LOOP: cpu time 39.6286: real time 39.7063
Broyden mixing:
rms(total) = 0.22830E-04 rms(broyden)= 0.22828E-04
rms(prec ) = 0.25719E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7579
2.8982 2.4963 2.4187 1.9671 0.9605 0.9605 1.1811 1.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42426997
-V(xc)+E(xc) XCENC = 1.56903836
PAW double counting = 9.97914509 -9.96377844
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53531906
---------------------------------------------------
free energy TOTEN = -22.37518401 eV
energy without entropy = -22.37518401
----------------------------------------- Iteration 1( 11) ---------------------------------------
POT+DIJ: cpu time 4.0853: real time 4.0928
HAMIL1: cpu time 6.8116: real time 6.8225
LRDIAG: cpu time 3.7461: real time 3.7511
LRDIIS: cpu time 18.6037: real time 18.6361
LRDIAG: cpu time 3.6379: real time 3.6398
MIXING: cpu time 0.0477: real time 0.0478
--------------------------------------------
LOOP: cpu time 40.0709: real time 40.1315
Broyden mixing:
rms(total) = 0.83631E-05 rms(broyden)= 0.83622E-05
rms(prec ) = 0.95253E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7712
2.8950 2.6233 2.4799 2.0245 1.8803 1.1399 1.0575 0.9451 0.8949
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42425268
-V(xc)+E(xc) XCENC = 1.56904798
PAW double counting = 9.97988355 -9.96451570
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53535071
---------------------------------------------------
free energy TOTEN = -22.37518756 eV
energy without entropy = -22.37518756
----------------------------------------- Iteration 1( 12) ---------------------------------------
POT+DIJ: cpu time 4.4866: real time 4.4924
HAMIL1: cpu time 6.8263: real time 6.8326
LRDIAG: cpu time 3.9448: real time 3.9493
LRDIIS: cpu time 19.2689: real time 19.2980
LRDIAG: cpu time 3.6121: real time 3.6165
MIXING: cpu time 0.0607: real time 0.0608
--------------------------------------------
LOOP: cpu time 41.3944: real time 41.4504
Broyden mixing:
rms(total) = 0.16623E-05 rms(broyden)= 0.16618E-05
rms(prec ) = 0.19086E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7103
2.9188 2.6962 2.4462 2.1209 1.8927 1.2450 1.0938 0.9166 0.9166 0.8567
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42425984
-V(xc)+E(xc) XCENC = 1.56905000
PAW double counting = 9.98012386 -9.96475610
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53534658
---------------------------------------------------
free energy TOTEN = -22.37518866 eV
energy without entropy = -22.37518866
----------------------------------------- Iteration 1( 13) ---------------------------------------
POT+DIJ: cpu time 4.4065: real time 4.4149
HAMIL1: cpu time 6.9393: real time 6.9512
LRDIAG: cpu time 3.7213: real time 3.7239
LRDIIS: cpu time 19.3550: real time 19.3839
LRDIAG: cpu time 2.8703: real time 2.8721
MIXING: cpu time 0.0726: real time 0.0728
--------------------------------------------
LOOP: cpu time 40.1171: real time 40.1745
Broyden mixing:
rms(total) = 0.10716E-05 rms(broyden)= 0.10713E-05
rms(prec ) = 0.12331E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6497
2.9178 2.7023 2.4421 2.1598 1.9039 1.1985 1.1985 0.9548 0.9548 0.9220
0.7917
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42425866
-V(xc)+E(xc) XCENC = 1.56904937
PAW double counting = 9.98013082 -9.96476307
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53534723
---------------------------------------------------
free energy TOTEN = -22.37518878 eV
energy without entropy = -22.37518878
----------------------------------------- Iteration 1( 14) ---------------------------------------
POT+DIJ: cpu time 4.0287: real time 4.0355
HAMIL1: cpu time 6.4401: real time 6.4498
LRDIAG: cpu time 3.4507: real time 3.4531
LRDIIS: cpu time 19.6358: real time 19.6657
LRDIAG: cpu time 3.2262: real time 3.2278
MIXING: cpu time 0.0551: real time 0.0553
--------------------------------------------
LOOP: cpu time 39.6139: real time 39.6670
Broyden mixing:
rms(total) = 0.54567E-06 rms(broyden)= 0.54555E-06
rms(prec ) = 0.59077E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6094
2.9220 2.7204 2.4423 2.1874 1.8945 1.3582 1.3582 1.0341 1.0341 0.9269
0.8462 0.5887
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42425964
-V(xc)+E(xc) XCENC = 1.56904948
PAW double counting = 9.98012364 -9.96475590
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53534631
---------------------------------------------------
free energy TOTEN = -22.37518873 eV
energy without entropy = -22.37518873
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 44.351 0.030 -0.000
dielectric tensor component 1 : 7.008 0.004 -0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0149: real time 0.0150
FORNL : cpu time 5.7932: real time 5.7950
STRESS: cpu time 13.1926: real time 13.2112
FORCOR: cpu time 0.0394: real time 0.0395
OFIELD: cpu time 0.0037: real time 0.0037
FORLOC: cpu time 0.0208: real time 0.0207
FORNL : cpu time 5.8175: real time 5.8182
STRESS: cpu time 13.4291: real time 13.4494
FORCOR: cpu time 0.0369: real time 0.0370
OFIELD: cpu time 0.0086: real time 0.0086
FORNLD: cpu time 900.8804: real time 901.8673
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
0.00004 -0.00038 48.54055 ( -0.00002 0.00001 1.91252)
-0.00036 0.00044 0.10232 ( 0.00001 -0.00002 -0.00455)
48.54052 0.10225 0.00003 ( 1.91252 -0.00455 -0.00002)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
0.00000 -0.00000 0.58218
-0.00000 0.00001 0.00123
0.58218 0.00123 0.00000
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.55336 0.89144 2.52649 2.66989 -0.00301 -0.00634 ( 0.21283 4.00000)
1.53469 4.45721 7.58139 2.66994 -0.00303 0.00631 ( 0.21283 4.00000)
12.33220 0.00000 10.10826 2.67781 0.00247 0.00377 ( 0.21277 4.00000)
0.02000 0.00000 5.05336 2.67783 0.00241 -0.00383 ( 0.21277 4.00000)
0.00934 3.56576 2.52649 2.66990 -0.00305 -0.00635 ( 0.21283 4.00000)
12.34286 1.78289 7.58139 2.66994 -0.00301 0.00635 ( 0.21283 4.00000)
1.52403 2.67433 10.10826 2.67782 0.00242 0.00380 ( 0.21277 4.00000)
1.56402 2.67433 5.05336 2.67787 0.00248 -0.00383 ( 0.21277 4.00000)
1.55336 6.24009 2.52649 2.66989 -0.00302 -0.00634 ( 0.21283 4.00000)
1.53469 9.80586 7.58139 2.66996 -0.00308 0.00631 ( 0.21283 4.00000)
12.33220 5.34865 10.10826 2.67782 0.00251 0.00380 ( 0.21277 4.00000)
0.02000 5.34865 5.05336 2.67782 0.00245 -0.00386 ( 0.21277 4.00000)
0.00934 8.91441 2.52649 2.66988 -0.00304 -0.00627 ( 0.21283 4.00000)
12.34286 7.13154 7.58139 2.66992 -0.00304 0.00636 ( 0.21283 4.00000)
1.52403 8.02298 10.10826 2.67777 0.00242 0.00382 ( 0.21277 4.00000)
1.56402 8.02298 5.05336 2.67786 0.00244 -0.00383 ( 0.21277 4.00000)
4.64141 0.89144 2.52649 2.66991 -0.00306 -0.00637 ( 0.21283 4.00000)
4.62274 4.45721 7.58139 2.66991 -0.00303 0.00629 ( 0.21283 4.00000)
3.06805 0.00000 10.10826 2.67781 0.00249 0.00384 ( 0.21277 4.00000)
3.10805 0.00000 5.05336 2.67778 0.00242 -0.00380 ( 0.21277 4.00000)
3.09739 3.56576 2.52649 2.66985 -0.00308 -0.00629 ( 0.21283 4.00000)
3.07871 1.78289 7.58139 2.66994 -0.00305 0.00638 ( 0.21283 4.00000)
4.61208 2.67433 10.10826 2.67778 0.00248 0.00383 ( 0.21277 4.00000)
4.65207 2.67433 5.05336 2.67783 0.00249 -0.00383 ( 0.21277 4.00000)
4.64141 6.24009 2.52649 2.66990 -0.00300 -0.00631 ( 0.21283 4.00000)
4.62274 9.80586 7.58139 2.66993 -0.00309 0.00631 ( 0.21283 4.00000)
3.06805 5.34865 10.10826 2.67780 0.00250 0.00381 ( 0.21277 4.00000)
3.10805 5.34865 5.05336 2.67783 0.00244 -0.00384 ( 0.21277 4.00000)
3.09739 8.91441 2.52649 2.66989 -0.00301 -0.00634 ( 0.21283 4.00000)
3.07871 7.13154 7.58139 2.66988 -0.00309 0.00632 ( 0.21283 4.00000)
4.61208 8.02298 10.10826 2.67783 0.00247 0.00388 ( 0.21277 4.00000)
4.65207 8.02298 5.05336 2.67781 0.00249 -0.00378 ( 0.21277 4.00000)
7.72946 0.89144 2.52649 2.66990 -0.00306 -0.00631 ( 0.21283 4.00000)
7.71079 4.45721 7.58139 2.66994 -0.00300 0.00627 ( 0.21283 4.00000)
6.15610 0.00000 10.10826 2.67784 0.00249 0.00384 ( 0.21277 4.00000)
6.19610 0.00000 5.05336 2.67785 0.00247 -0.00380 ( 0.21277 4.00000)
6.18544 3.56576 2.52649 2.66988 -0.00306 -0.00630 ( 0.21283 4.00000)
6.16676 1.78289 7.58139 2.66992 -0.00303 0.00632 ( 0.21283 4.00000)
7.70013 2.67433 10.10826 2.67779 0.00245 0.00378 ( 0.21277 4.00000)
7.74012 2.67433 5.05336 2.67783 0.00245 -0.00379 ( 0.21277 4.00000)
7.72946 6.24009 2.52649 2.66991 -0.00302 -0.00631 ( 0.21283 4.00000)
7.71079 9.80586 7.58139 2.66991 -0.00304 0.00630 ( 0.21283 4.00000)
6.15610 5.34865 10.10826 2.67780 0.00250 0.00378 ( 0.21277 4.00000)
6.19610 5.34865 5.05336 2.67782 0.00246 -0.00382 ( 0.21277 4.00000)
6.18544 8.91441 2.52649 2.66990 -0.00305 -0.00632 ( 0.21283 4.00000)
6.16676 7.13154 7.58139 2.66993 -0.00305 0.00634 ( 0.21283 4.00000)
7.70013 8.02298 10.10826 2.67778 0.00240 0.00384 ( 0.21277 4.00000)
7.74012 8.02298 5.05336 2.67787 0.00244 -0.00381 ( 0.21277 4.00000)
10.81751 0.89144 2.52649 2.66991 -0.00306 -0.00634 ( 0.21283 4.00000)
10.79884 4.45721 7.58139 2.66987 -0.00303 0.00633 ( 0.21283 4.00000)
9.24415 0.00000 10.10826 2.67781 0.00245 0.00381 ( 0.21277 4.00000)
9.28415 0.00000 5.05336 2.67778 0.00248 -0.00380 ( 0.21277 4.00000)
9.27349 3.56576 2.52649 2.66988 -0.00304 -0.00632 ( 0.21283 4.00000)
9.25481 1.78289 7.58139 2.66992 -0.00307 0.00633 ( 0.21283 4.00000)
10.78818 2.67433 10.10826 2.67778 0.00250 0.00376 ( 0.21277 4.00000)
10.82817 2.67433 5.05336 2.67785 0.00247 -0.00381 ( 0.21277 4.00000)
10.81751 6.24009 2.52649 2.66990 -0.00304 -0.00629 ( 0.21283 4.00000)
10.79884 9.80586 7.58139 2.66986 -0.00311 0.00635 ( 0.21283 4.00000)
9.24415 5.34865 10.10826 2.67782 0.00248 0.00386 ( 0.21277 4.00000)
9.28415 5.34865 5.05336 2.67783 0.00249 -0.00379 ( 0.21277 4.00000)
9.27349 8.91441 2.52649 2.66990 -0.00301 -0.00638 ( 0.21283 4.00000)
9.25481 7.13154 7.58139 2.66992 -0.00307 0.00636 ( 0.21283 4.00000)
10.78818 8.02298 10.10826 2.67782 0.00242 0.00383 ( 0.21277 4.00000)
10.82817 8.02298 5.05336 2.67784 0.00247 -0.00381 ( 0.21277 4.00000)
1.56385 0.89144 4.42750 -2.69437 -0.00052 0.00529 ( -0.08973 4.00000)
1.52420 4.45721 9.48240 -2.69454 -0.00058 -0.00531 ( -0.08973 4.00000)
0.00603 0.00000 1.89353 -2.65010 0.00116 -0.00024 ( -0.08957 4.00000)
12.34617 0.00000 6.94843 -2.64995 0.00108 0.00025 ( -0.08957 4.00000)
0.01983 3.56576 4.42750 -2.69443 -0.00052 0.00536 ( -0.08973 4.00000)
12.33237 1.78289 9.48240 -2.69446 -0.00053 -0.00530 ( -0.08973 4.00000)
1.55005 2.67433 1.89353 -2.65011 0.00110 -0.00025 ( -0.08957 4.00000)
1.53800 2.67433 6.94843 -2.64998 0.00117 0.00031 ( -0.08957 4.00000)
1.56385 6.24009 4.42750 -2.69443 -0.00048 0.00531 ( -0.08973 4.00000)
1.52420 9.80586 9.48240 -2.69458 -0.00060 -0.00542 ( -0.08973 4.00000)
0.00603 5.34865 1.89353 -2.65009 0.00112 -0.00026 ( -0.08957 4.00000)
12.34617 5.34865 6.94843 -2.64992 0.00112 0.00027 ( -0.08957 4.00000)
0.01983 8.91441 4.42750 -2.69454 -0.00048 0.00528 ( -0.08973 4.00000)
12.33237 7.13154 9.48240 -2.69457 -0.00058 -0.00530 ( -0.08973 4.00000)
1.55005 8.02298 1.89353 -2.65012 0.00112 -0.00024 ( -0.08957 4.00000)
1.53800 8.02298 6.94843 -2.64993 0.00104 0.00025 ( -0.08957 4.00000)
4.65190 0.89144 4.42750 -2.69433 -0.00048 0.00519 ( -0.08973 4.00000)
4.61225 4.45721 9.48240 -2.69453 -0.00058 -0.00536 ( -0.08973 4.00000)
3.09408 0.00000 1.89353 -2.65016 0.00109 -0.00029 ( -0.08957 4.00000)
3.08202 0.00000 6.94843 -2.64996 0.00110 0.00027 ( -0.08957 4.00000)
3.10788 3.56576 4.42750 -2.69448 -0.00060 0.00523 ( -0.08973 4.00000)
3.06822 1.78289 9.48240 -2.69455 -0.00055 -0.00528 ( -0.08973 4.00000)
4.63810 2.67433 1.89353 -2.65013 0.00121 -0.00031 ( -0.08957 4.00000)
4.62605 2.67433 6.94843 -2.64990 0.00107 0.00026 ( -0.08957 4.00000)
4.65190 6.24009 4.42750 -2.69439 -0.00061 0.00531 ( -0.08973 4.00000)
4.61225 9.80586 9.48240 -2.69459 -0.00063 -0.00534 ( -0.08973 4.00000)
3.09408 5.34865 1.89353 -2.65016 0.00117 -0.00020 ( -0.08957 4.00000)
3.08202 5.34865 6.94843 -2.64995 0.00108 0.00024 ( -0.08957 4.00000)
3.10788 8.91441 4.42750 -2.69454 -0.00053 0.00530 ( -0.08973 4.00000)
3.06822 7.13154 9.48240 -2.69455 -0.00068 -0.00531 ( -0.08973 4.00000)
4.63810 8.02298 1.89353 -2.65011 0.00120 -0.00016 ( -0.08957 4.00000)
4.62605 8.02298 6.94843 -2.64993 0.00123 0.00023 ( -0.08957 4.00000)
7.73995 0.89144 4.42750 -2.69438 -0.00052 0.00535 ( -0.08973 4.00000)
7.70030 4.45721 9.48240 -2.69458 -0.00063 -0.00539 ( -0.08973 4.00000)
6.18213 0.00000 1.89353 -2.65010 0.00112 -0.00028 ( -0.08957 4.00000)
6.17007 0.00000 6.94843 -2.64995 0.00112 0.00026 ( -0.08957 4.00000)
6.19593 3.56576 4.42750 -2.69446 -0.00054 0.00527 ( -0.08973 4.00000)
6.15627 1.78289 9.48240 -2.69451 -0.00061 -0.00526 ( -0.08973 4.00000)
7.72615 2.67433 1.89353 -2.65017 0.00117 -0.00018 ( -0.08957 4.00000)
7.71410 2.67433 6.94843 -2.65002 0.00112 0.00023 ( -0.08957 4.00000)
7.73995 6.24009 4.42750 -2.69439 -0.00047 0.00524 ( -0.08973 4.00000)
7.70030 9.80586 9.48240 -2.69455 -0.00055 -0.00536 ( -0.08973 4.00000)
6.18213 5.34865 1.89353 -2.65011 0.00116 -0.00025 ( -0.08957 4.00000)
6.17007 5.34865 6.94843 -2.64993 0.00111 0.00019 ( -0.08957 4.00000)
6.19593 8.91441 4.42750 -2.69453 -0.00049 0.00532 ( -0.08973 4.00000)
6.15627 7.13154 9.48240 -2.69450 -0.00057 -0.00531 ( -0.08973 4.00000)
7.72615 8.02298 1.89353 -2.65010 0.00113 -0.00026 ( -0.08957 4.00000)
7.71410 8.02298 6.94843 -2.64996 0.00107 0.00035 ( -0.08957 4.00000)
10.82800 0.89144 4.42750 -2.69439 -0.00048 0.00529 ( -0.08973 4.00000)
10.78835 4.45721 9.48240 -2.69456 -0.00064 -0.00535 ( -0.08973 4.00000)
9.27018 0.00000 1.89353 -2.65014 0.00110 -0.00022 ( -0.08957 4.00000)
9.25812 0.00000 6.94843 -2.64993 0.00110 0.00025 ( -0.08957 4.00000)
9.28398 3.56576 4.42750 -2.69444 -0.00055 0.00527 ( -0.08973 4.00000)
9.24432 1.78289 9.48240 -2.69453 -0.00047 -0.00532 ( -0.08973 4.00000)
10.81420 2.67433 1.89353 -2.65017 0.00118 -0.00026 ( -0.08957 4.00000)
10.80215 2.67433 6.94843 -2.64999 0.00108 0.00020 ( -0.08957 4.00000)
10.82800 6.24009 4.42750 -2.69431 -0.00053 0.00531 ( -0.08973 4.00000)
10.78835 9.80586 9.48240 -2.69455 -0.00054 -0.00532 ( -0.08973 4.00000)
9.27018 5.34865 1.89353 -2.65010 0.00109 -0.00030 ( -0.08957 4.00000)
9.25812 5.34865 6.94843 -2.65001 0.00107 0.00024 ( -0.08957 4.00000)
9.28398 8.91441 4.42750 -2.69449 -0.00055 0.00532 ( -0.08973 4.00000)
9.24432 7.13154 9.48240 -2.69446 -0.00057 -0.00530 ( -0.08973 4.00000)
10.81420 8.02298 1.89353 -2.65017 0.00118 -0.00019 ( -0.08957 4.00000)
10.80215 8.02298 6.94843 -2.64992 0.00119 0.00021 ( -0.08957 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.10240 -0.00026 -0.00042
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 4.6776: real time 4.6826
HAMIL1: cpu time 7.4928: real time 7.5006
LRDIAG: cpu time 4.3300: real time 4.3311
LRDIIS: cpu time 17.1906: real time 17.2155
LRDIAG: cpu time 5.0998: real time 5.1027
--------------------------------------------
LOOP: cpu time 38.7913: real time 38.8330
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 = -22.47127610
---------------------------------------------------
free energy TOTEN = -22.47127610 eV
energy without entropy = -22.47127610
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 4.9425: real time 4.9508
HAMIL1: cpu time 7.5400: real time 7.5567
LRDIAG: cpu time 4.3743: real time 4.3817
LRDIIS: cpu time 15.2632: real time 15.2959
LRDIAG: cpu time 5.7096: real time 5.7163
MIXING: cpu time 0.0782: real time 0.0784
--------------------------------------------
LOOP: cpu time 41.4533: real time 41.5300
Broyden mixing:
rms(total) = 0.69579E+00 rms(broyden)= 0.69548E+00
rms(prec ) = 0.82003E+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 = -23.05533606
---------------------------------------------------
free energy TOTEN = -23.05533606 eV
energy without entropy = -23.05533606
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 4.8172: real time 4.8267
HAMIL1: cpu time 7.5066: real time 7.5226
LRDIAG: cpu time 4.2517: real time 4.2594
LRDIIS: cpu time 15.6012: real time 15.6376
LRDIAG: cpu time 4.0149: real time 4.0186
MIXING: cpu time 0.0843: real time 0.0844
--------------------------------------------
LOOP: cpu time 39.8531: real time 39.9303
Broyden mixing:
rms(total) = 0.41075E+00 rms(broyden)= 0.41074E+00
rms(prec ) = 0.47796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3587
2.3587
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43832108
-V(xc)+E(xc) XCENC = 0.25258244
PAW double counting = 1.95081423 -1.94865504
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.22117636
---------------------------------------------------
free energy TOTEN = -22.40475581 eV
energy without entropy = -22.40475581
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 4.9759: real time 4.9830
HAMIL1: cpu time 7.2060: real time 7.2210
LRDIAG: cpu time 4.3722: real time 4.3787
LRDIIS: cpu time 15.7681: real time 15.8060
LRDIAG: cpu time 4.0085: real time 4.0133
MIXING: cpu time 0.0855: real time 0.0855
--------------------------------------------
LOOP: cpu time 39.9942: real time 40.0712
Broyden mixing:
rms(total) = 0.64028E-01 rms(broyden)= 0.64022E-01
rms(prec ) = 0.72730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2186
2.0572 2.3800
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.32920413
-V(xc)+E(xc) XCENC = 1.41651873
PAW double counting = 10.44286099 -10.42953539
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.41492429
---------------------------------------------------
free energy TOTEN = -22.31428408 eV
energy without entropy = -22.31428408
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 4.1525: real time 4.1593
HAMIL1: cpu time 7.5543: real time 7.5692
LRDIAG: cpu time 4.4070: real time 4.4117
LRDIIS: cpu time 15.8271: real time 15.8678
LRDIAG: cpu time 3.5513: real time 3.5551
MIXING: cpu time 0.0696: real time 0.0696
--------------------------------------------
LOOP: cpu time 38.6260: real time 38.7008
Broyden mixing:
rms(total) = 0.76739E-02 rms(broyden)= 0.76721E-02
rms(prec ) = 0.83776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0143
1.4753 2.4669 2.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40554407
-V(xc)+E(xc) XCENC = 1.54781916
PAW double counting = 10.34998493 -10.33450031
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.50785085
---------------------------------------------------
free energy TOTEN = -22.35009116 eV
energy without entropy = -22.35009116
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 5.0734: real time 5.0830
HAMIL1: cpu time 7.5502: real time 7.5689
LRDIAG: cpu time 4.4075: real time 4.4153
LRDIIS: cpu time 16.0463: real time 16.0807
LRDIAG: cpu time 4.0411: real time 4.0467
MIXING: cpu time 0.0917: real time 0.0918
--------------------------------------------
LOOP: cpu time 40.7868: real time 40.8676
Broyden mixing:
rms(total) = 0.37146E-02 rms(broyden)= 0.37140E-02
rms(prec ) = 0.39915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1098
1.0516 3.0149 1.8664 2.5063
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41769320
-V(xc)+E(xc) XCENC = 1.56136695
PAW double counting = 10.14470588 -10.12926461
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51425895
---------------------------------------------------
free energy TOTEN = -22.35514394 eV
energy without entropy = -22.35514394
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 4.9495: real time 4.9588
HAMIL1: cpu time 7.5375: real time 7.5558
LRDIAG: cpu time 4.3997: real time 4.4064
LRDIIS: cpu time 16.1549: real time 16.1931
LRDIAG: cpu time 4.0205: real time 4.0259
MIXING: cpu time 0.0851: real time 0.0853
--------------------------------------------
LOOP: cpu time 40.7510: real time 40.8346
Broyden mixing:
rms(total) = 0.74747E-03 rms(broyden)= 0.74723E-03
rms(prec ) = 0.88386E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8676
2.8297 2.4336 1.9777 0.9358 1.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42118826
-V(xc)+E(xc) XCENC = 1.56782691
PAW double counting = 9.94346983 -9.92812546
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52056109
---------------------------------------------------
free energy TOTEN = -22.35857808 eV
energy without entropy = -22.35857808
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 5.0322: real time 5.0404
HAMIL1: cpu time 7.0790: real time 7.0951
LRDIAG: cpu time 4.1294: real time 4.1352
LRDIIS: cpu time 16.7001: real time 16.7395
LRDIAG: cpu time 4.1916: real time 4.1973
MIXING: cpu time 0.0618: real time 0.0620
--------------------------------------------
LOOP: cpu time 40.9667: real time 41.0468
Broyden mixing:
rms(total) = 0.20970E-03 rms(broyden)= 0.20958E-03
rms(prec ) = 0.24512E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8584
2.9026 2.4546 1.9185 1.9185 0.9781 0.9781
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42391617
-V(xc)+E(xc) XCENC = 1.56860695
PAW double counting = 9.96802435 -9.95267111
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51849095
---------------------------------------------------
free energy TOTEN = -22.35844693 eV
energy without entropy = -22.35844693
----------------------------------------- Iteration 2( 9) ---------------------------------------
POT+DIJ: cpu time 5.0300: real time 5.0375
HAMIL1: cpu time 7.6900: real time 7.7044
LRDIAG: cpu time 4.3870: real time 4.3925
LRDIIS: cpu time 16.7882: real time 16.8198
LRDIAG: cpu time 2.5995: real time 2.6008
MIXING: cpu time 0.0370: real time 0.0371
--------------------------------------------
LOOP: cpu time 40.8009: real time 40.8622
Broyden mixing:
rms(total) = 0.53551E-04 rms(broyden)= 0.53529E-04
rms(prec ) = 0.58374E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8201
2.8841 2.4990 2.3160 1.9132 1.1784 1.0242 0.9261
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42348217
-V(xc)+E(xc) XCENC = 1.56857724
PAW double counting = 9.96861482 -9.95325324
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51897063
---------------------------------------------------
free energy TOTEN = -22.35851397 eV
energy without entropy = -22.35851397
----------------------------------------- Iteration 2( 10) ---------------------------------------
POT+DIJ: cpu time 4.4872: real time 4.4929
HAMIL1: cpu time 6.9549: real time 6.9674
LRDIAG: cpu time 3.9361: real time 3.9402
LRDIIS: cpu time 17.4817: real time 17.5091
LRDIAG: cpu time 3.5581: real time 3.5599
MIXING: cpu time 0.0315: real time 0.0315
--------------------------------------------
LOOP: cpu time 39.5837: real time 39.6376
Broyden mixing:
rms(total) = 0.19579E-04 rms(broyden)= 0.19575E-04
rms(prec ) = 0.21247E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8271
2.9143 2.5543 2.4629 2.0263 1.6812 1.0576 0.9602 0.9602
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42348631
-V(xc)+E(xc) XCENC = 1.56855660
PAW double counting = 9.96975516 -9.95439275
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51895063
---------------------------------------------------
free energy TOTEN = -22.35851793 eV
energy without entropy = -22.35851793
----------------------------------------- Iteration 2( 11) ---------------------------------------
POT+DIJ: cpu time 4.4661: real time 4.4724
HAMIL1: cpu time 6.8613: real time 6.8732
LRDIAG: cpu time 3.8232: real time 3.8271
LRDIIS: cpu time 17.6473: real time 17.6733
LRDIAG: cpu time 4.7083: real time 4.7105
MIXING: cpu time 0.0661: real time 0.0663
--------------------------------------------
LOOP: cpu time 40.3284: real time 40.3821
Broyden mixing:
rms(total) = 0.81731E-05 rms(broyden)= 0.81722E-05
rms(prec ) = 0.97838E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7904
2.9194 2.7335 2.4420 2.0941 1.8961 1.1444 1.0444 0.9594 0.8800
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42347119
-V(xc)+E(xc) XCENC = 1.56856451
PAW double counting = 9.97073883 -9.95537522
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51897780
---------------------------------------------------
free energy TOTEN = -22.35852088 eV
energy without entropy = -22.35852088
----------------------------------------- Iteration 2( 12) ---------------------------------------
POT+DIJ: cpu time 4.4419: real time 4.4507
HAMIL1: cpu time 6.7774: real time 6.7916
LRDIAG: cpu time 3.5350: real time 3.5400
LRDIIS: cpu time 18.3948: real time 18.4360
LRDIAG: cpu time 3.6129: real time 3.6177
MIXING: cpu time 0.0537: real time 0.0539
--------------------------------------------
LOOP: cpu time 40.0021: real time 40.0811
Broyden mixing:
rms(total) = 0.15694E-05 rms(broyden)= 0.15683E-05
rms(prec ) = 0.17385E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7201
2.9238 2.7065 2.4426 2.1596 1.8924 1.1427 1.1427 0.9195 0.9195 0.9516
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42347738
-V(xc)+E(xc) XCENC = 1.56856287
PAW double counting = 9.97075358 -9.95539025
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51896993
---------------------------------------------------
free energy TOTEN = -22.35852112 eV
energy without entropy = -22.35852112
----------------------------------------- Iteration 2( 13) ---------------------------------------
POT+DIJ: cpu time 4.4835: real time 4.4942
HAMIL1: cpu time 6.9531: real time 6.9673
LRDIAG: cpu time 3.9527: real time 3.9595
LRDIIS: cpu time 19.3587: real time 19.4016
LRDIAG: cpu time 3.7594: real time 3.7651
MIXING: cpu time 0.0423: real time 0.0425
--------------------------------------------
LOOP: cpu time 41.1263: real time 41.2105
Broyden mixing:
rms(total) = 0.11791E-05 rms(broyden)= 0.11790E-05
rms(prec ) = 0.13755E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6727
2.9286 2.7119 2.4383 2.2150 1.8948 1.3964 1.1865 0.9751 0.9751 0.9498
0.7279
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42347868
-V(xc)+E(xc) XCENC = 1.56856356
PAW double counting = 9.97076370 -9.95540040
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51896944
---------------------------------------------------
free energy TOTEN = -22.35852126 eV
energy without entropy = -22.35852126
----------------------------------------- Iteration 2( 14) ---------------------------------------
POT+DIJ: cpu time 4.3783: real time 4.3900
HAMIL1: cpu time 6.9794: real time 6.9933
LRDIAG: cpu time 3.9653: real time 3.9728
LRDIIS: cpu time 19.9719: real time 20.0169
LRDIAG: cpu time 3.5623: real time 3.5663
MIXING: cpu time 0.0736: real time 0.0738
--------------------------------------------
LOOP: cpu time 42.0590: real time 42.1441
Broyden mixing:
rms(total) = 0.53697E-06 rms(broyden)= 0.53686E-06
rms(prec ) = 0.58944E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6228
2.9300 2.7223 2.4361 2.2706 1.8909 1.6006 1.2029 1.0152 1.0152 0.9574
0.8126 0.6191
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42347985
-V(xc)+E(xc) XCENC = 1.56856371
PAW double counting = 9.97076476 -9.95540147
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51896832
---------------------------------------------------
free energy TOTEN = -22.35852118 eV
energy without entropy = -22.35852118
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.030 44.318 -0.000
dielectric tensor component 2 : 0.004 7.003 -0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0158: real time 0.0159
FORNL : cpu time 5.8038: real time 5.8103
STRESS: cpu time 13.8654: real time 13.8761
FORCOR: cpu time 0.0360: real time 0.0360
OFIELD: cpu time 0.0113: real time 0.0113
FORLOC: cpu time 0.0192: real time 0.0192
FORNL : cpu time 5.8080: real time 5.8085
STRESS: cpu time 13.5457: real time 13.5731
FORCOR: cpu time 0.0421: real time 0.0421
OFIELD: cpu time 0.0087: real time 0.0087
FORNLD: cpu time 834.6506: real time 835.8011
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
-0.00106 -0.00073 0.10367 ( 0.00000 0.00000 -0.00455)
-0.00072 0.00158 48.55017 ( 0.00000 -0.00001 1.91292)
0.10368 48.55015 0.00032 ( -0.00455 1.91292 -0.00001)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
-0.00001 -0.00001 0.00124
-0.00001 0.00002 0.58229
0.00124 0.58229 0.00000
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.55336 0.89144 2.52649 -0.00308 2.67011 0.00011 ( 0.21283 4.00000)
1.53469 4.45721 7.58139 -0.00305 2.67009 -0.00011 ( 0.21283 4.00000)
12.33220 0.00000 10.10826 0.00247 2.67773 -0.00005 ( 0.21277 4.00000)
0.02000 0.00000 5.05336 0.00243 2.67775 0.00002 ( 0.21277 4.00000)
0.00934 3.56576 2.52649 -0.00298 2.67005 0.00010 ( 0.21283 4.00000)
12.34286 1.78289 7.58139 -0.00309 2.67012 -0.00011 ( 0.21283 4.00000)
1.52403 2.67433 10.10826 0.00243 2.67778 0.00005 ( 0.21277 4.00000)
1.56402 2.67433 5.05336 0.00243 2.67776 -0.00003 ( 0.21277 4.00000)
1.55336 6.24009 2.52649 -0.00302 2.67015 0.00008 ( 0.21283 4.00000)
1.53469 9.80586 7.58139 -0.00309 2.67014 -0.00015 ( 0.21283 4.00000)
12.33220 5.34865 10.10826 0.00247 2.67774 -0.00002 ( 0.21277 4.00000)
0.02000 5.34865 5.05336 0.00245 2.67778 0.00001 ( 0.21277 4.00000)
0.00934 8.91441 2.52649 -0.00304 2.67008 0.00014 ( 0.21283 4.00000)
12.34286 7.13154 7.58139 -0.00304 2.67014 -0.00009 ( 0.21283 4.00000)
1.52403 8.02298 10.10826 0.00242 2.67771 -0.00004 ( 0.21277 4.00000)
1.56402 8.02298 5.05336 0.00244 2.67780 -0.00001 ( 0.21277 4.00000)
4.64141 0.89144 2.52649 -0.00308 2.67004 0.00007 ( 0.21283 4.00000)
4.62274 4.45721 7.58139 -0.00305 2.67010 -0.00012 ( 0.21283 4.00000)
3.06805 0.00000 10.10826 0.00246 2.67771 -0.00001 ( 0.21277 4.00000)
3.10805 0.00000 5.05336 0.00245 2.67771 0.00002 ( 0.21277 4.00000)
3.09739 3.56576 2.52649 -0.00304 2.67003 0.00008 ( 0.21283 4.00000)
3.07871 1.78289 7.58139 -0.00304 2.67009 -0.00010 ( 0.21283 4.00000)
4.61208 2.67433 10.10826 0.00244 2.67779 0.00002 ( 0.21277 4.00000)
4.65207 2.67433 5.05336 0.00246 2.67779 0.00003 ( 0.21277 4.00000)
4.64141 6.24009 2.52649 -0.00300 2.67009 0.00014 ( 0.21283 4.00000)
4.62274 9.80586 7.58139 -0.00304 2.67016 -0.00008 ( 0.21283 4.00000)
3.06805 5.34865 10.10826 0.00246 2.67779 -0.00003 ( 0.21277 4.00000)
3.10805 5.34865 5.05336 0.00252 2.67776 0.00001 ( 0.21277 4.00000)
3.09739 8.91441 2.52649 -0.00305 2.67006 0.00015 ( 0.21283 4.00000)
3.07871 7.13154 7.58139 -0.00303 2.67014 -0.00004 ( 0.21283 4.00000)
4.61208 8.02298 10.10826 0.00246 2.67776 -0.00005 ( 0.21277 4.00000)
4.65207 8.02298 5.05336 0.00244 2.67778 -0.00002 ( 0.21277 4.00000)
7.72946 0.89144 2.52649 -0.00306 2.67012 0.00010 ( 0.21283 4.00000)
7.71079 4.45721 7.58139 -0.00306 2.67006 -0.00011 ( 0.21283 4.00000)
6.15610 0.00000 10.10826 0.00246 2.67770 -0.00001 ( 0.21277 4.00000)
6.19610 0.00000 5.05336 0.00245 2.67775 0.00004 ( 0.21277 4.00000)
6.18544 3.56576 2.52649 -0.00303 2.67009 0.00012 ( 0.21283 4.00000)
6.16676 1.78289 7.58139 -0.00308 2.67012 -0.00012 ( 0.21283 4.00000)
7.70013 2.67433 10.10826 0.00248 2.67775 -0.00001 ( 0.21277 4.00000)
7.74012 2.67433 5.05336 0.00244 2.67774 0.00001 ( 0.21277 4.00000)
7.72946 6.24009 2.52649 -0.00298 2.67009 0.00010 ( 0.21283 4.00000)
7.71079 9.80586 7.58139 -0.00304 2.67011 -0.00014 ( 0.21283 4.00000)
6.15610 5.34865 10.10826 0.00250 2.67780 -0.00005 ( 0.21277 4.00000)
6.19610 5.34865 5.05336 0.00243 2.67778 -0.00000 ( 0.21277 4.00000)
6.18544 8.91441 2.52649 -0.00310 2.67009 0.00011 ( 0.21283 4.00000)
6.16676 7.13154 7.58139 -0.00301 2.67013 -0.00009 ( 0.21283 4.00000)
7.70013 8.02298 10.10826 0.00245 2.67770 -0.00002 ( 0.21277 4.00000)
7.74012 8.02298 5.05336 0.00243 2.67777 0.00004 ( 0.21277 4.00000)
10.81751 0.89144 2.52649 -0.00305 2.67005 0.00013 ( 0.21283 4.00000)
10.79884 4.45721 7.58139 -0.00306 2.67010 -0.00007 ( 0.21283 4.00000)
9.24415 0.00000 10.10826 0.00245 2.67773 -0.00003 ( 0.21277 4.00000)
9.28415 0.00000 5.05336 0.00243 2.67777 0.00001 ( 0.21277 4.00000)
9.27349 3.56576 2.52649 -0.00303 2.67007 0.00009 ( 0.21283 4.00000)
9.25481 1.78289 7.58139 -0.00313 2.67015 -0.00013 ( 0.21283 4.00000)
10.78818 2.67433 10.10826 0.00249 2.67780 -0.00002 ( 0.21277 4.00000)
10.82817 2.67433 5.05336 0.00245 2.67775 -0.00000 ( 0.21277 4.00000)
10.81751 6.24009 2.52649 -0.00308 2.67011 0.00014 ( 0.21283 4.00000)
10.79884 9.80586 7.58139 -0.00305 2.67016 -0.00007 ( 0.21283 4.00000)
9.24415 5.34865 10.10826 0.00246 2.67780 -0.00001 ( 0.21277 4.00000)
9.28415 5.34865 5.05336 0.00245 2.67777 0.00002 ( 0.21277 4.00000)
9.27349 8.91441 2.52649 -0.00307 2.67006 0.00012 ( 0.21283 4.00000)
9.25481 7.13154 7.58139 -0.00305 2.67014 -0.00005 ( 0.21283 4.00000)
10.78818 8.02298 10.10826 0.00247 2.67777 -0.00005 ( 0.21277 4.00000)
10.82817 8.02298 5.05336 0.00248 2.67781 -0.00002 ( 0.21277 4.00000)
1.56385 0.89144 4.42750 -0.00047 -2.69413 -0.00004 ( -0.08973 4.00000)
1.52420 4.45721 9.48240 -0.00058 -2.69404 0.00014 ( -0.08973 4.00000)
0.00603 0.00000 1.89353 0.00116 -2.64931 -0.00004 ( -0.08957 4.00000)
12.34617 0.00000 6.94843 0.00107 -2.64937 0.00010 ( -0.08957 4.00000)
0.01983 3.56576 4.42750 -0.00050 -2.69417 -0.00010 ( -0.08973 4.00000)
12.33237 1.78289 9.48240 -0.00060 -2.69405 0.00005 ( -0.08973 4.00000)
1.55005 2.67433 1.89353 0.00111 -2.64941 -0.00020 ( -0.08957 4.00000)
1.53800 2.67433 6.94843 0.00105 -2.64929 0.00017 ( -0.08957 4.00000)
1.56385 6.24009 4.42750 -0.00059 -2.69415 -0.00003 ( -0.08973 4.00000)
1.52420 9.80586 9.48240 -0.00059 -2.69399 0.00009 ( -0.08973 4.00000)
0.00603 5.34865 1.89353 0.00118 -2.64933 -0.00017 ( -0.08957 4.00000)
12.34617 5.34865 6.94843 0.00105 -2.64937 0.00009 ( -0.08957 4.00000)
0.01983 8.91441 4.42750 -0.00063 -2.69413 0.00002 ( -0.08973 4.00000)
12.33237 7.13154 9.48240 -0.00053 -2.69398 0.00002 ( -0.08973 4.00000)
1.55005 8.02298 1.89353 0.00116 -2.64935 -0.00002 ( -0.08957 4.00000)
1.53800 8.02298 6.94843 0.00108 -2.64930 0.00010 ( -0.08957 4.00000)
4.65190 0.89144 4.42750 -0.00048 -2.69419 -0.00006 ( -0.08973 4.00000)
4.61225 4.45721 9.48240 -0.00058 -2.69403 0.00003 ( -0.08973 4.00000)
3.09408 0.00000 1.89353 0.00120 -2.64934 -0.00004 ( -0.08957 4.00000)
3.08202 0.00000 6.94843 0.00109 -2.64930 0.00009 ( -0.08957 4.00000)
3.10788 3.56576 4.42750 -0.00047 -2.69410 -0.00004 ( -0.08973 4.00000)
3.06822 1.78289 9.48240 -0.00057 -2.69412 0.00011 ( -0.08973 4.00000)
4.63810 2.67433 1.89353 0.00113 -2.64930 -0.00013 ( -0.08957 4.00000)
4.62605 2.67433 6.94843 0.00116 -2.64937 0.00015 ( -0.08957 4.00000)
4.65190 6.24009 4.42750 -0.00055 -2.69421 -0.00001 ( -0.08973 4.00000)
4.61225 9.80586 9.48240 -0.00057 -2.69411 0.00010 ( -0.08973 4.00000)
3.09408 5.34865 1.89353 0.00110 -2.64940 -0.00008 ( -0.08957 4.00000)
3.08202 5.34865 6.94843 0.00107 -2.64940 0.00011 ( -0.08957 4.00000)
3.10788 8.91441 4.42750 -0.00054 -2.69416 -0.00002 ( -0.08973 4.00000)
3.06822 7.13154 9.48240 -0.00055 -2.69406 0.00018 ( -0.08973 4.00000)
4.63810 8.02298 1.89353 0.00120 -2.64935 -0.00003 ( -0.08957 4.00000)
4.62605 8.02298 6.94843 0.00109 -2.64928 0.00014 ( -0.08957 4.00000)
7.73995 0.89144 4.42750 -0.00049 -2.69413 -0.00005 ( -0.08973 4.00000)
7.70030 4.45721 9.48240 -0.00058 -2.69400 0.00001 ( -0.08973 4.00000)
6.18213 0.00000 1.89353 0.00118 -2.64933 -0.00009 ( -0.08957 4.00000)
6.17007 0.00000 6.94843 0.00103 -2.64934 0.00012 ( -0.08957 4.00000)
6.19593 3.56576 4.42750 -0.00056 -2.69415 -0.00002 ( -0.08973 4.00000)
6.15627 1.78289 9.48240 -0.00051 -2.69410 0.00006 ( -0.08973 4.00000)
7.72615 2.67433 1.89353 0.00111 -2.64938 -0.00007 ( -0.08957 4.00000)
7.71410 2.67433 6.94843 0.00118 -2.64930 0.00017 ( -0.08957 4.00000)
7.73995 6.24009 4.42750 -0.00053 -2.69415 -0.00005 ( -0.08973 4.00000)
7.70030 9.80586 9.48240 -0.00054 -2.69409 0.00001 ( -0.08973 4.00000)
6.18213 5.34865 1.89353 0.00105 -2.64941 -0.00008 ( -0.08957 4.00000)
6.17007 5.34865 6.94843 0.00106 -2.64937 0.00005 ( -0.08957 4.00000)
6.19593 8.91441 4.42750 -0.00057 -2.69412 0.00000 ( -0.08973 4.00000)
6.15627 7.13154 9.48240 -0.00058 -2.69410 0.00007 ( -0.08973 4.00000)
7.72615 8.02298 1.89353 0.00120 -2.64935 -0.00014 ( -0.08957 4.00000)
7.71410 8.02298 6.94843 0.00110 -2.64931 0.00008 ( -0.08957 4.00000)
10.82800 0.89144 4.42750 -0.00048 -2.69406 -0.00002 ( -0.08973 4.00000)
10.78835 4.45721 9.48240 -0.00049 -2.69403 0.00004 ( -0.08973 4.00000)
9.27018 0.00000 1.89353 0.00111 -2.64933 0.00002 ( -0.08957 4.00000)
9.25812 0.00000 6.94843 0.00101 -2.64927 0.00003 ( -0.08957 4.00000)
9.28398 3.56576 4.42750 -0.00049 -2.69409 -0.00003 ( -0.08973 4.00000)
9.24432 1.78289 9.48240 -0.00070 -2.69407 0.00012 ( -0.08973 4.00000)
10.81420 2.67433 1.89353 0.00103 -2.64934 -0.00015 ( -0.08957 4.00000)
10.80215 2.67433 6.94843 0.00124 -2.64941 0.00017 ( -0.08957 4.00000)
10.82800 6.24009 4.42750 -0.00049 -2.69414 -0.00001 ( -0.08973 4.00000)
10.78835 9.80586 9.48240 -0.00053 -2.69406 0.00014 ( -0.08973 4.00000)
9.27018 5.34865 1.89353 0.00115 -2.64941 -0.00007 ( -0.08957 4.00000)
9.25812 5.34865 6.94843 0.00113 -2.64942 0.00008 ( -0.08957 4.00000)
9.28398 8.91441 4.42750 -0.00048 -2.69417 -0.00006 ( -0.08973 4.00000)
9.24432 7.13154 9.48240 -0.00059 -2.69410 0.00013 ( -0.08973 4.00000)
10.81420 8.02298 1.89353 0.00113 -2.64932 -0.00002 ( -0.08957 4.00000)
10.80215 8.02298 6.94843 0.00108 -2.64928 0.00019 ( -0.08957 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00078 0.14133 0.00131
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 3.8612: real time 3.8652
HAMIL1: cpu time 5.6416: real time 5.6500
LRDIAG: cpu time 3.4140: real time 3.4161
LRDIIS: cpu time 15.8012: real time 15.8207
LRDIAG: cpu time 4.4812: real time 4.4836
--------------------------------------------
LOOP: cpu time 33.1993: real time 33.2358
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 = -23.42203723
---------------------------------------------------
free energy TOTEN = -23.42203723 eV
energy without entropy = -23.42203723
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 3.9477: real time 3.9516
HAMIL1: cpu time 6.3656: real time 6.3744
LRDIAG: cpu time 3.4388: real time 3.4420
LRDIIS: cpu time 14.0339: real time 14.0503
LRDIAG: cpu time 4.3858: real time 4.3888
MIXING: cpu time 0.0486: real time 0.0487
--------------------------------------------
LOOP: cpu time 34.8990: real time 34.9367
Broyden mixing:
rms(total) = 0.70080E+00 rms(broyden)= 0.70040E+00
rms(prec ) = 0.82265E+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 = -24.13851465
---------------------------------------------------
free energy TOTEN = -24.13851465 eV
energy without entropy = -24.13851465
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 3.8912: real time 3.8950
HAMIL1: cpu time 6.2586: real time 6.2662
LRDIAG: cpu time 3.4557: real time 3.4583
LRDIIS: cpu time 14.1696: real time 14.1887
LRDIAG: cpu time 3.1717: real time 3.1737
MIXING: cpu time 0.0618: real time 0.0620
--------------------------------------------
LOOP: cpu time 33.7179: real time 33.7553
Broyden mixing:
rms(total) = 0.41484E+00 rms(broyden)= 0.41482E+00
rms(prec ) = 0.48109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3721
2.3721
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43523208
-V(xc)+E(xc) XCENC = 0.25514172
PAW double counting = 1.95280536 -1.95042958
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.33794032
---------------------------------------------------
free energy TOTEN = -23.51565491 eV
energy without entropy = -23.51565491
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 3.9045: real time 3.9091
HAMIL1: cpu time 6.0908: real time 6.0983
LRDIAG: cpu time 3.4230: real time 3.4255
LRDIIS: cpu time 14.4049: real time 14.4227
LRDIAG: cpu time 3.1078: real time 3.1088
MIXING: cpu time 0.0467: real time 0.0469
--------------------------------------------
LOOP: cpu time 33.6410: real time 33.6765
Broyden mixing:
rms(total) = 0.62737E-01 rms(broyden)= 0.62733E-01
rms(prec ) = 0.71384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1971
1.9976 2.3967
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33676740
-V(xc)+E(xc) XCENC = 1.44182490
PAW double counting = 10.67115288 -10.65651402
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.55338921
---------------------------------------------------
free energy TOTEN = -23.43369285 eV
energy without entropy = -23.43369285
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 3.9402: real time 3.9440
HAMIL1: cpu time 6.3101: real time 6.3202
LRDIAG: cpu time 2.7380: real time 2.7397
LRDIIS: cpu time 14.4645: real time 14.4864
LRDIAG: cpu time 3.1665: real time 3.1682
MIXING: cpu time 0.0593: real time 0.0593
--------------------------------------------
LOOP: cpu time 33.3490: real time 33.3899
Broyden mixing:
rms(total) = 0.91910E-02 rms(broyden)= 0.91890E-02
rms(prec ) = 0.10184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0007
1.4467 2.4396 2.1159
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41233435
-V(xc)+E(xc) XCENC = 1.56768029
PAW double counting = 10.74270331 -10.72593696
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.63865263
---------------------------------------------------
free energy TOTEN = -23.46654034 eV
energy without entropy = -23.46654034
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 3.9078: real time 3.9131
HAMIL1: cpu time 6.3542: real time 6.3619
LRDIAG: cpu time 3.1732: real time 3.1748
LRDIIS: cpu time 14.5862: real time 14.6064
LRDIAG: cpu time 3.1189: real time 3.1205
MIXING: cpu time 0.0576: real time 0.0576
--------------------------------------------
LOOP: cpu time 33.8308: real time 33.8687
Broyden mixing:
rms(total) = 0.37688E-02 rms(broyden)= 0.37680E-02
rms(prec ) = 0.40963E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8937
0.9857 2.4492 2.4492 1.6907
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42228079
-V(xc)+E(xc) XCENC = 1.58161552
PAW double counting = 10.53546249 -10.51871087
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64805580
---------------------------------------------------
free energy TOTEN = -23.47196944 eV
energy without entropy = -23.47196944
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 3.9466: real time 3.9521
HAMIL1: cpu time 6.4290: real time 6.4383
LRDIAG: cpu time 3.1644: real time 3.1671
LRDIIS: cpu time 14.3499: real time 14.3702
LRDIAG: cpu time 3.1531: real time 3.1545
MIXING: cpu time 0.0618: real time 0.0619
--------------------------------------------
LOOP: cpu time 33.7983: real time 33.8398
Broyden mixing:
rms(total) = 0.13169E-02 rms(broyden)= 0.13167E-02
rms(prec ) = 0.15151E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8900
2.7847 2.4168 1.9791 0.9681 1.3014
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42542387
-V(xc)+E(xc) XCENC = 1.58625570
PAW double counting = 10.41353755 -10.39684626
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65174404
---------------------------------------------------
free energy TOTEN = -23.47422091 eV
energy without entropy = -23.47422091
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 3.9804: real time 3.9877
HAMIL1: cpu time 6.3718: real time 6.3790
LRDIAG: cpu time 3.4281: real time 3.4300
LRDIIS: cpu time 14.9418: real time 14.9631
LRDIAG: cpu time 3.1338: real time 3.1355
MIXING: cpu time 0.0437: real time 0.0436
--------------------------------------------
LOOP: cpu time 34.5500: real time 34.5910
Broyden mixing:
rms(total) = 0.18829E-03 rms(broyden)= 0.18812E-03
rms(prec ) = 0.21533E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7856
2.8694 2.4547 1.9286 1.3821 1.0394 1.0394
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42981988
-V(xc)+E(xc) XCENC = 1.58963743
PAW double counting = 10.36601269 -10.34934822
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65182511
---------------------------------------------------
free energy TOTEN = -23.47534310 eV
energy without entropy = -23.47534310
----------------------------------------- Iteration 3( 9) ---------------------------------------
POT+DIJ: cpu time 3.9392: real time 3.9455
HAMIL1: cpu time 6.3959: real time 6.4044
LRDIAG: cpu time 3.1907: real time 3.1925
LRDIIS: cpu time 15.0143: real time 15.0376
LRDIAG: cpu time 3.1371: real time 3.1394
MIXING: cpu time 0.0502: real time 0.0503
--------------------------------------------
LOOP: cpu time 34.4161: real time 34.4607
Broyden mixing:
rms(total) = 0.95525E-04 rms(broyden)= 0.95508E-04
rms(prec ) = 0.10334E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7987
2.8525 2.4027 2.2026 1.8459 1.2569 1.0876 0.9423
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42947911
-V(xc)+E(xc) XCENC = 1.58961885
PAW double counting = 10.36198909 -10.34532302
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65222847
---------------------------------------------------
free energy TOTEN = -23.47542265 eV
energy without entropy = -23.47542265
----------------------------------------- Iteration 3( 10) ---------------------------------------
POT+DIJ: cpu time 3.9540: real time 3.9599
HAMIL1: cpu time 6.3888: real time 6.3956
LRDIAG: cpu time 3.1884: real time 3.1897
LRDIIS: cpu time 16.1501: real time 16.1733
LRDIAG: cpu time 3.1084: real time 3.1097
MIXING: cpu time 0.0476: real time 0.0477
--------------------------------------------
LOOP: cpu time 35.5026: real time 35.5428
Broyden mixing:
rms(total) = 0.26823E-04 rms(broyden)= 0.26816E-04
rms(prec ) = 0.31135E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8052
2.9593 2.5594 2.3677 2.0149 1.2791 1.2791 0.9911 0.9911
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42962437
-V(xc)+E(xc) XCENC = 1.58967878
PAW double counting = 10.36496517 -10.34829546
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65215419
---------------------------------------------------
free energy TOTEN = -23.47543008 eV
energy without entropy = -23.47543008
----------------------------------------- Iteration 3( 11) ---------------------------------------
POT+DIJ: cpu time 3.9368: real time 3.9427
HAMIL1: cpu time 6.3645: real time 6.3731
LRDIAG: cpu time 2.6244: real time 2.6257
LRDIIS: cpu time 17.1873: real time 17.2125
LRDIAG: cpu time 3.1521: real time 3.1533
MIXING: cpu time 0.0445: real time 0.0446
--------------------------------------------
LOOP: cpu time 35.9950: real time 36.0385
Broyden mixing:
rms(total) = 0.14053E-04 rms(broyden)= 0.14052E-04
rms(prec ) = 0.16969E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7173
2.9384 2.6562 2.4263 1.9721 1.4058 1.2296 1.0726 0.9743 0.7803
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42955376
-V(xc)+E(xc) XCENC = 1.58966645
PAW double counting = 10.36542864 -10.34875782
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65222189
---------------------------------------------------
free energy TOTEN = -23.47543838 eV
energy without entropy = -23.47543838
----------------------------------------- Iteration 3( 12) ---------------------------------------
POT+DIJ: cpu time 3.9127: real time 3.9166
HAMIL1: cpu time 6.2440: real time 6.2514
LRDIAG: cpu time 3.4263: real time 3.4282
LRDIIS: cpu time 18.0817: real time 18.1143
LRDIAG: cpu time 3.2669: real time 3.2709
MIXING: cpu time 0.0381: real time 0.0381
--------------------------------------------
LOOP: cpu time 37.8623: real time 37.9165
Broyden mixing:
rms(total) = 0.42809E-05 rms(broyden)= 0.42802E-05
rms(prec ) = 0.49071E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7409
2.9849 2.6822 2.4525 2.1425 1.8839 1.3108 0.9782 0.9782 0.9979 0.9979
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42957525
-V(xc)+E(xc) XCENC = 1.58966943
PAW double counting = 10.36565153 -10.34898083
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65220181
---------------------------------------------------
free energy TOTEN = -23.47543693 eV
energy without entropy = -23.47543693
----------------------------------------- Iteration 3( 13) ---------------------------------------
POT+DIJ: cpu time 4.7746: real time 4.7832
HAMIL1: cpu time 5.9071: real time 5.9183
LRDIAG: cpu time 4.2388: real time 4.2446
LRDIIS: cpu time 18.6115: real time 18.6402
LRDIAG: cpu time 3.2197: real time 3.2221
MIXING: cpu time 0.0563: real time 0.0565
--------------------------------------------
LOOP: cpu time 39.5837: real time 39.6425
Broyden mixing:
rms(total) = 0.22667E-05 rms(broyden)= 0.22665E-05
rms(prec ) = 0.28024E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7036
3.0327 2.7547 2.4302 2.2849 1.9393 1.2830 1.2830 1.0158 1.0158 0.9382
0.7623
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42958169
-V(xc)+E(xc) XCENC = 1.58967203
PAW double counting = 10.36580506 -10.34913443
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65219817
---------------------------------------------------
free energy TOTEN = -23.47543719 eV
energy without entropy = -23.47543719
----------------------------------------- Iteration 3( 14) ---------------------------------------
POT+DIJ: cpu time 4.0060: real time 4.0142
HAMIL1: cpu time 6.1834: real time 6.1940
LRDIAG: cpu time 3.2164: real time 3.2193
LRDIIS: cpu time 19.9204: real time 19.9571
LRDIAG: cpu time 3.6151: real time 3.6268
MIXING: cpu time 0.0788: real time 0.0789
--------------------------------------------
LOOP: cpu time 40.2020: real time 40.2766
Broyden mixing:
rms(total) = 0.53222E-06 rms(broyden)= 0.53136E-06
rms(prec ) = 0.59484E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6457
3.0196 2.7673 2.3943 2.3488 1.9448 1.2953 1.2953 1.0657 1.0657 0.9493
0.8010 0.8010
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42958257
-V(xc)+E(xc) XCENC = 1.58967161
PAW double counting = 10.36580093 -10.34913035
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65219676
---------------------------------------------------
free energy TOTEN = -23.47543714 eV
energy without entropy = -23.47543714
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.000 -0.000 46.550
dielectric tensor component 3 : 0.000 -0.000 7.306
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0171: real time 0.0171
FORNL : cpu time 5.8036: real time 5.8049
STRESS: cpu time 14.2001: real time 14.2277
FORCOR: cpu time 0.0428: real time 0.0436
OFIELD: cpu time 0.0108: real time 0.0108
FORLOC: cpu time 0.0242: real time 0.0243
FORNL : cpu time 5.8514: real time 5.8530
STRESS: cpu time 14.1080: real time 14.1317
FORCOR: cpu time 0.0369: real time 0.0369
OFIELD: cpu time 0.0150: real time 0.0151
FORNLD: cpu time 1294.1084: real time 1298.3709
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
43.44219 -0.12433 0.00013 ( 1.94679 -0.00462 0.00000)
-0.12432 43.46432 -0.00163 ( -0.00462 1.94708 -0.00000)
0.00008 -0.00164-81.59462 ( 0.00000 -0.00000 -3.82763)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.52103 -0.00149 0.00000
-0.00149 0.52129 -0.00002
0.00000 -0.00002 -0.97861
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.55336 0.89144 2.52649 0.00605 0.00002 2.62986 ( 0.21283 4.00000)
1.53469 4.45721 7.58139 -0.00598 -0.00002 2.62985 ( 0.21283 4.00000)
12.33220 0.00000 10.10826 0.00850 0.00003 2.90850 ( 0.21277 4.00000)
0.02000 0.00000 5.05336 -0.00854 -0.00008 2.90851 ( 0.21277 4.00000)
0.00934 3.56576 2.52649 0.00605 0.00002 2.62987 ( 0.21283 4.00000)
12.34286 1.78289 7.58139 -0.00607 -0.00003 2.62979 ( 0.21283 4.00000)
1.52403 2.67433 10.10826 0.00859 0.00004 2.90844 ( 0.21277 4.00000)
1.56402 2.67433 5.05336 -0.00850 0.00003 2.90846 ( 0.21277 4.00000)
1.55336 6.24009 2.52649 0.00611 -0.00001 2.62978 ( 0.21283 4.00000)
1.53469 9.80586 7.58139 -0.00603 0.00002 2.62980 ( 0.21283 4.00000)
12.33220 5.34865 10.10826 0.00852 0.00002 2.90857 ( 0.21277 4.00000)
0.02000 5.34865 5.05336 -0.00857 -0.00005 2.90849 ( 0.21277 4.00000)
0.00934 8.91441 2.52649 0.00606 0.00001 2.62989 ( 0.21283 4.00000)
12.34286 7.13154 7.58139 -0.00608 -0.00003 2.62981 ( 0.21283 4.00000)
1.52403 8.02298 10.10826 0.00851 0.00004 2.90853 ( 0.21277 4.00000)
1.56402 8.02298 5.05336 -0.00855 0.00003 2.90846 ( 0.21277 4.00000)
4.64141 0.89144 2.52649 0.00603 0.00006 2.62986 ( 0.21283 4.00000)
4.62274 4.45721 7.58139 -0.00604 -0.00001 2.62980 ( 0.21283 4.00000)
3.06805 0.00000 10.10826 0.00850 0.00005 2.90836 ( 0.21277 4.00000)
3.10805 0.00000 5.05336 -0.00852 -0.00011 2.90852 ( 0.21277 4.00000)
3.09739 3.56576 2.52649 0.00604 0.00005 2.62988 ( 0.21283 4.00000)
3.07871 1.78289 7.58139 -0.00607 -0.00002 2.62982 ( 0.21283 4.00000)
4.61208 2.67433 10.10826 0.00850 0.00004 2.90846 ( 0.21277 4.00000)
4.65207 2.67433 5.05336 -0.00851 -0.00001 2.90850 ( 0.21277 4.00000)
4.64141 6.24009 2.52649 0.00612 0.00006 2.62983 ( 0.21283 4.00000)
4.62274 9.80586 7.58139 -0.00606 -0.00001 2.62976 ( 0.21283 4.00000)
3.06805 5.34865 10.10826 0.00851 -0.00001 2.90845 ( 0.21277 4.00000)
3.10805 5.34865 5.05336 -0.00856 -0.00013 2.90858 ( 0.21277 4.00000)
3.09739 8.91441 2.52649 0.00608 0.00001 2.62985 ( 0.21283 4.00000)
3.07871 7.13154 7.58139 -0.00606 -0.00000 2.62981 ( 0.21283 4.00000)
4.61208 8.02298 10.10826 0.00848 0.00009 2.90846 ( 0.21277 4.00000)
4.65207 8.02298 5.05336 -0.00849 -0.00012 2.90850 ( 0.21277 4.00000)
7.72946 0.89144 2.52649 0.00605 0.00005 2.62988 ( 0.21283 4.00000)
7.71079 4.45721 7.58139 -0.00608 -0.00003 2.62983 ( 0.21283 4.00000)
6.15610 0.00000 10.10826 0.00860 0.00007 2.90846 ( 0.21277 4.00000)
6.19610 0.00000 5.05336 -0.00849 -0.00002 2.90845 ( 0.21277 4.00000)
6.18544 3.56576 2.52649 0.00608 0.00002 2.62991 ( 0.21283 4.00000)
6.16676 1.78289 7.58139 -0.00599 -0.00005 2.62977 ( 0.21283 4.00000)
7.70013 2.67433 10.10826 0.00852 0.00005 2.90851 ( 0.21277 4.00000)
7.74012 2.67433 5.05336 -0.00860 -0.00002 2.90849 ( 0.21277 4.00000)
7.72946 6.24009 2.52649 0.00609 0.00001 2.62984 ( 0.21283 4.00000)
7.71079 9.80586 7.58139 -0.00607 -0.00000 2.62978 ( 0.21283 4.00000)
6.15610 5.34865 10.10826 0.00852 -0.00006 2.90848 ( 0.21277 4.00000)
6.19610 5.34865 5.05336 -0.00859 -0.00006 2.90848 ( 0.21277 4.00000)
6.18544 8.91441 2.52649 0.00610 0.00003 2.62991 ( 0.21283 4.00000)
6.16676 7.13154 7.58139 -0.00601 -0.00007 2.62978 ( 0.21283 4.00000)
7.70013 8.02298 10.10826 0.00854 0.00005 2.90852 ( 0.21277 4.00000)
7.74012 8.02298 5.05336 -0.00851 -0.00001 2.90845 ( 0.21277 4.00000)
10.81751 0.89144 2.52649 0.00608 0.00002 2.62989 ( 0.21283 4.00000)
10.79884 4.45721 7.58139 -0.00607 0.00000 2.62982 ( 0.21283 4.00000)
9.24415 0.00000 10.10826 0.00856 0.00002 2.90843 ( 0.21277 4.00000)
9.28415 0.00000 5.05336 -0.00852 -0.00008 2.90848 ( 0.21277 4.00000)
9.27349 3.56576 2.52649 0.00603 0.00003 2.62988 ( 0.21283 4.00000)
9.25481 1.78289 7.58139 -0.00607 -0.00003 2.62977 ( 0.21283 4.00000)
10.78818 2.67433 10.10826 0.00850 0.00006 2.90845 ( 0.21277 4.00000)
10.82817 2.67433 5.05336 -0.00855 -0.00007 2.90853 ( 0.21277 4.00000)
10.81751 6.24009 2.52649 0.00612 0.00004 2.62981 ( 0.21283 4.00000)
10.79884 9.80586 7.58139 -0.00600 0.00000 2.62982 ( 0.21283 4.00000)
9.24415 5.34865 10.10826 0.00852 0.00002 2.90840 ( 0.21277 4.00000)
9.28415 5.34865 5.05336 -0.00859 -0.00009 2.90846 ( 0.21277 4.00000)
9.27349 8.91441 2.52649 0.00604 0.00004 2.62982 ( 0.21283 4.00000)
9.25481 7.13154 7.58139 -0.00606 -0.00001 2.62983 ( 0.21283 4.00000)
10.78818 8.02298 10.10826 0.00854 0.00012 2.90853 ( 0.21277 4.00000)
10.82817 8.02298 5.05336 -0.00851 -0.00003 2.90851 ( 0.21277 4.00000)
1.56385 0.89144 4.42750 -0.00809 -0.00004 -2.73182 ( -0.08973 4.00000)
1.52420 4.45721 9.48240 0.00811 0.00007 -2.73179 ( -0.08973 4.00000)
0.00603 0.00000 1.89353 -0.01421 0.00001 -2.80306 ( -0.08957 4.00000)
12.34617 0.00000 6.94843 0.01405 0.00011 -2.80312 ( -0.08957 4.00000)
0.01983 3.56576 4.42750 -0.00805 -0.00005 -2.73193 ( -0.08973 4.00000)
12.33237 1.78289 9.48240 0.00803 -0.00002 -2.73190 ( -0.08973 4.00000)
1.55005 2.67433 1.89353 -0.01409 -0.00001 -2.80311 ( -0.08957 4.00000)
1.53800 2.67433 6.94843 0.01417 0.00013 -2.80307 ( -0.08957 4.00000)
1.56385 6.24009 4.42750 -0.00799 -0.00009 -2.73189 ( -0.08973 4.00000)
1.52420 9.80586 9.48240 0.00805 0.00007 -2.73183 ( -0.08973 4.00000)
0.00603 5.34865 1.89353 -0.01422 0.00010 -2.80306 ( -0.08957 4.00000)
12.34617 5.34865 6.94843 0.01419 -0.00000 -2.80304 ( -0.08957 4.00000)
0.01983 8.91441 4.42750 -0.00797 0.00002 -2.73184 ( -0.08973 4.00000)
12.33237 7.13154 9.48240 0.00800 0.00002 -2.73184 ( -0.08973 4.00000)
1.55005 8.02298 1.89353 -0.01421 -0.00006 -2.80310 ( -0.08957 4.00000)
1.53800 8.02298 6.94843 0.01420 0.00012 -2.80313 ( -0.08957 4.00000)
4.65190 0.89144 4.42750 -0.00811 0.00000 -2.73183 ( -0.08973 4.00000)
4.61225 4.45721 9.48240 0.00799 0.00001 -2.73189 ( -0.08973 4.00000)
3.09408 0.00000 1.89353 -0.01413 -0.00001 -2.80321 ( -0.08957 4.00000)
3.08202 0.00000 6.94843 0.01397 0.00001 -2.80315 ( -0.08957 4.00000)
3.10788 3.56576 4.42750 -0.00803 0.00007 -2.73184 ( -0.08973 4.00000)
3.06822 1.78289 9.48240 0.00805 0.00004 -2.73189 ( -0.08973 4.00000)
4.63810 2.67433 1.89353 -0.01408 -0.00003 -2.80319 ( -0.08957 4.00000)
4.62605 2.67433 6.94843 0.01414 0.00012 -2.80325 ( -0.08957 4.00000)
4.65190 6.24009 4.42750 -0.00787 0.00007 -2.73175 ( -0.08973 4.00000)
4.61225 9.80586 9.48240 0.00795 -0.00003 -2.73190 ( -0.08973 4.00000)
3.09408 5.34865 1.89353 -0.01418 0.00007 -2.80307 ( -0.08957 4.00000)
3.08202 5.34865 6.94843 0.01407 0.00004 -2.80314 ( -0.08957 4.00000)
3.10788 8.91441 4.42750 -0.00802 0.00010 -2.73192 ( -0.08973 4.00000)
3.06822 7.13154 9.48240 0.00802 0.00008 -2.73184 ( -0.08973 4.00000)
4.63810 8.02298 1.89353 -0.01412 0.00003 -2.80317 ( -0.08957 4.00000)
4.62605 8.02298 6.94843 0.01412 0.00006 -2.80322 ( -0.08957 4.00000)
7.73995 0.89144 4.42750 -0.00810 0.00001 -2.73193 ( -0.08973 4.00000)
7.70030 4.45721 9.48240 0.00800 -0.00001 -2.73186 ( -0.08973 4.00000)
6.18213 0.00000 1.89353 -0.01406 0.00000 -2.80315 ( -0.08957 4.00000)
6.17007 0.00000 6.94843 0.01419 0.00016 -2.80315 ( -0.08957 4.00000)
6.19593 3.56576 4.42750 -0.00803 -0.00006 -2.73197 ( -0.08973 4.00000)
6.15627 1.78289 9.48240 0.00805 -0.00008 -2.73190 ( -0.08973 4.00000)
7.72615 2.67433 1.89353 -0.01418 -0.00001 -2.80310 ( -0.08957 4.00000)
7.71410 2.67433 6.94843 0.01409 0.00009 -2.80309 ( -0.08957 4.00000)
7.73995 6.24009 4.42750 -0.00797 -0.00003 -2.73183 ( -0.08973 4.00000)
7.70030 9.80586 9.48240 0.00789 -0.00002 -2.73184 ( -0.08973 4.00000)
6.18213 5.34865 1.89353 -0.01417 0.00001 -2.80311 ( -0.08957 4.00000)
6.17007 5.34865 6.94843 0.01412 0.00010 -2.80293 ( -0.08957 4.00000)
6.19593 8.91441 4.42750 -0.00793 0.00008 -2.73177 ( -0.08973 4.00000)
6.15627 7.13154 9.48240 0.00798 0.00003 -2.73196 ( -0.08973 4.00000)
7.72615 8.02298 1.89353 -0.01419 0.00002 -2.80310 ( -0.08957 4.00000)
7.71410 8.02298 6.94843 0.01425 0.00010 -2.80311 ( -0.08957 4.00000)
10.82800 0.89144 4.42750 -0.00803 0.00006 -2.73182 ( -0.08973 4.00000)
10.78835 4.45721 9.48240 0.00800 0.00007 -2.73187 ( -0.08973 4.00000)
9.27018 0.00000 1.89353 -0.01411 0.00001 -2.80313 ( -0.08957 4.00000)
9.25812 0.00000 6.94843 0.01408 0.00007 -2.80325 ( -0.08957 4.00000)
9.28398 3.56576 4.42750 -0.00804 0.00012 -2.73191 ( -0.08973 4.00000)
9.24432 1.78289 9.48240 0.00805 0.00006 -2.73194 ( -0.08973 4.00000)
10.81420 2.67433 1.89353 -0.01416 -0.00001 -2.80325 ( -0.08957 4.00000)
10.80215 2.67433 6.94843 0.01413 0.00010 -2.80317 ( -0.08957 4.00000)
10.82800 6.24009 4.42750 -0.00798 0.00005 -2.73177 ( -0.08973 4.00000)
10.78835 9.80586 9.48240 0.00804 0.00008 -2.73188 ( -0.08973 4.00000)
9.27018 5.34865 1.89353 -0.01416 0.00005 -2.80305 ( -0.08957 4.00000)
9.25812 5.34865 6.94843 0.01415 0.00010 -2.80308 ( -0.08957 4.00000)
9.28398 8.91441 4.42750 -0.00809 -0.00004 -2.73195 ( -0.08973 4.00000)
9.24432 7.13154 9.48240 0.00795 0.00003 -2.73177 ( -0.08973 4.00000)
10.81420 8.02298 1.89353 -0.01415 0.00006 -2.80318 ( -0.08957 4.00000)
10.80215 8.02298 6.94843 0.01416 0.00009 -2.80313 ( -0.08957 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00026 0.00232 0.10627
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.007680 0.004054 0.000001
0.004046 7.003291 -0.000040
-0.000001 -0.000017 7.305554
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.007680 0.004054 0.000001
0.004046 7.003291 -0.000040
-0.000001 -0.000017 7.305554
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.00004 0.00044 0.00003 -0.00036 0.10225 48.54055
y -0.00106 0.00158 0.00032 -0.00072 48.55015 0.10367
z 43.44219 43.46432 -81.59462 -0.12432 -0.00164 0.00013
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.00000 0.00001 0.00000 -0.00000 0.00123 0.58218
y -0.00001 0.00002 0.00000 -0.00001 0.58229 0.00124
z 0.52103 0.52129 -0.97861 -0.00149 -0.00002 0.00000
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 2.66909 -0.00301 -0.00634
2 -0.00308 2.66900 0.00010
3 0.00605 0.00000 2.62903
ion 2
1 2.66914 -0.00303 0.00632
2 -0.00304 2.66898 -0.00012
3 -0.00598 -0.00004 2.62902
ion 3
1 2.67701 0.00247 0.00377
2 0.00247 2.67663 -0.00006
3 0.00850 0.00001 2.90767
ion 4
1 2.67703 0.00242 -0.00383
2 0.00244 2.67665 0.00001
3 -0.00854 -0.00010 2.90768
ion 5
1 2.66910 -0.00305 -0.00634
2 -0.00298 2.66894 0.00009
3 0.00605 -0.00000 2.62904
ion 6
1 2.66914 -0.00301 0.00636
2 -0.00309 2.66901 -0.00012
3 -0.00607 -0.00005 2.62896
ion 7
1 2.67702 0.00242 0.00381
2 0.00244 2.67668 0.00004
3 0.00859 0.00002 2.90761
ion 8
1 2.67707 0.00248 -0.00383
2 0.00244 2.67665 -0.00004
3 -0.00850 0.00001 2.90763
ion 9
1 2.66909 -0.00301 -0.00634
2 -0.00301 2.66904 0.00007
3 0.00611 -0.00003 2.62895
ion 10
1 2.66916 -0.00308 0.00631
2 -0.00308 2.66903 -0.00016
3 -0.00602 0.00000 2.62897
ion 11
1 2.67702 0.00251 0.00381
2 0.00248 2.67664 -0.00003
3 0.00852 -0.00000 2.90774
ion 12
1 2.67702 0.00245 -0.00386
2 0.00246 2.67667 -0.00000
3 -0.00857 -0.00007 2.90766
ion 13
1 2.66908 -0.00304 -0.00627
2 -0.00303 2.66898 0.00013
3 0.00606 -0.00001 2.62906
ion 14
1 2.66912 -0.00303 0.00636
2 -0.00303 2.66904 -0.00010
3 -0.00608 -0.00004 2.62898
ion 15
1 2.67697 0.00242 0.00383
2 0.00242 2.67661 -0.00005
3 0.00851 0.00002 2.90770
ion 16
1 2.67706 0.00244 -0.00382
2 0.00244 2.67670 -0.00002
3 -0.00855 0.00001 2.90763
ion 17
1 2.66911 -0.00306 -0.00637
2 -0.00307 2.66893 0.00006
3 0.00603 0.00005 2.62903
ion 18
1 2.66911 -0.00303 0.00629
2 -0.00305 2.66899 -0.00013
3 -0.00604 -0.00003 2.62897
ion 19
1 2.67701 0.00249 0.00384
2 0.00247 2.67661 -0.00002
3 0.00850 0.00004 2.90753
ion 20
1 2.67698 0.00242 -0.00380
2 0.00245 2.67660 0.00001
3 -0.00852 -0.00013 2.90769
ion 21
1 2.66905 -0.00307 -0.00629
2 -0.00303 2.66893 0.00007
3 0.00605 0.00004 2.62905
ion 22
1 2.66914 -0.00305 0.00638
2 -0.00304 2.66899 -0.00011
3 -0.00607 -0.00004 2.62899
ion 23
1 2.67698 0.00248 0.00383
2 0.00245 2.67669 0.00001
3 0.00850 0.00003 2.90763
ion 24
1 2.67703 0.00249 -0.00383
2 0.00247 2.67668 0.00002
3 -0.00851 -0.00003 2.90767
ion 25
1 2.66910 -0.00300 -0.00631
2 -0.00299 2.66899 0.00013
3 0.00612 0.00004 2.62900
ion 26
1 2.66913 -0.00308 0.00632
2 -0.00303 2.66905 -0.00009
3 -0.00606 -0.00003 2.62893
ion 27
1 2.67700 0.00250 0.00382
2 0.00246 2.67668 -0.00004
3 0.00851 -0.00002 2.90762
ion 28
1 2.67703 0.00244 -0.00384
2 0.00253 2.67666 -0.00001
3 -0.00856 -0.00015 2.90775
ion 29
1 2.66909 -0.00301 -0.00634
2 -0.00305 2.66895 0.00014
3 0.00608 -0.00001 2.62902
ion 30
1 2.66908 -0.00308 0.00632
2 -0.00303 2.66903 -0.00005
3 -0.00605 -0.00002 2.62898
ion 31
1 2.67703 0.00247 0.00388
2 0.00246 2.67666 -0.00006
3 0.00848 0.00007 2.90763
ion 32
1 2.67701 0.00249 -0.00378
2 0.00245 2.67668 -0.00003
3 -0.00849 -0.00014 2.90767
ion 33
1 2.66910 -0.00306 -0.00631
2 -0.00306 2.66901 0.00009
3 0.00606 0.00003 2.62905
ion 34
1 2.66914 -0.00300 0.00627
2 -0.00305 2.66895 -0.00012
3 -0.00607 -0.00004 2.62900
ion 35
1 2.67704 0.00250 0.00384
2 0.00247 2.67659 -0.00002
3 0.00860 0.00005 2.90763
ion 36
1 2.67705 0.00247 -0.00379
2 0.00245 2.67665 0.00003
3 -0.00849 -0.00004 2.90762
ion 37
1 2.66908 -0.00306 -0.00630
2 -0.00302 2.66899 0.00011
3 0.00608 0.00000 2.62908
ion 38
1 2.66912 -0.00303 0.00632
2 -0.00307 2.66901 -0.00013
3 -0.00599 -0.00007 2.62894
ion 39
1 2.67699 0.00246 0.00378
2 0.00249 2.67664 -0.00002
3 0.00852 0.00003 2.90768
ion 40
1 2.67703 0.00245 -0.00379
2 0.00245 2.67664 -0.00000
3 -0.00859 -0.00003 2.90766
ion 41
1 2.66911 -0.00302 -0.00631
2 -0.00298 2.66898 0.00009
3 0.00609 -0.00001 2.62901
ion 42
1 2.66911 -0.00304 0.00631
2 -0.00304 2.66901 -0.00015
3 -0.00607 -0.00002 2.62895
ion 43
1 2.67700 0.00250 0.00378
2 0.00251 2.67670 -0.00006
3 0.00852 -0.00007 2.90765
ion 44
1 2.67702 0.00246 -0.00382
2 0.00244 2.67668 -0.00001
3 -0.00859 -0.00007 2.90765
ion 45
1 2.66910 -0.00305 -0.00632
2 -0.00309 2.66898 0.00010
3 0.00610 0.00001 2.62908
ion 46
1 2.66913 -0.00305 0.00635
2 -0.00300 2.66903 -0.00010
3 -0.00601 -0.00009 2.62895
ion 47
1 2.67698 0.00241 0.00384
2 0.00246 2.67660 -0.00003
3 0.00854 0.00003 2.90769
ion 48
1 2.67707 0.00244 -0.00381
2 0.00244 2.67666 0.00003
3 -0.00851 -0.00002 2.90762
ion 49
1 2.66911 -0.00306 -0.00634
2 -0.00305 2.66895 0.00012
3 0.00609 0.00001 2.62906
ion 50
1 2.66907 -0.00302 0.00634
2 -0.00305 2.66900 -0.00008
3 -0.00607 -0.00001 2.62899
ion 51
1 2.67701 0.00245 0.00381
2 0.00246 2.67662 -0.00004
3 0.00856 0.00000 2.90760
ion 52
1 2.67698 0.00248 -0.00380
2 0.00244 2.67666 0.00000
3 -0.00852 -0.00009 2.90765
ion 53
1 2.66908 -0.00303 -0.00631
2 -0.00302 2.66897 0.00008
3 0.00603 0.00002 2.62905
ion 54
1 2.66912 -0.00307 0.00634
2 -0.00313 2.66904 -0.00014
3 -0.00607 -0.00004 2.62894
ion 55
1 2.67698 0.00250 0.00376
2 0.00250 2.67669 -0.00003
3 0.00850 0.00004 2.90762
ion 56
1 2.67705 0.00247 -0.00381
2 0.00245 2.67664 -0.00001
3 -0.00855 -0.00008 2.90770
ion 57
1 2.66910 -0.00303 -0.00629
2 -0.00307 2.66900 0.00013
3 0.00612 0.00002 2.62898
ion 58
1 2.66906 -0.00311 0.00635
2 -0.00305 2.66905 -0.00008
3 -0.00600 -0.00002 2.62899
ion 59
1 2.67702 0.00248 0.00387
2 0.00247 2.67669 -0.00002
3 0.00853 0.00000 2.90757
ion 60
1 2.67703 0.00249 -0.00379
2 0.00246 2.67667 0.00001
3 -0.00859 -0.00011 2.90763
ion 61
1 2.66910 -0.00301 -0.00638
2 -0.00306 2.66896 0.00011
3 0.00605 0.00002 2.62899
ion 62
1 2.66912 -0.00307 0.00637
2 -0.00304 2.66904 -0.00006
3 -0.00606 -0.00003 2.62900
ion 63
1 2.67702 0.00242 0.00384
2 0.00248 2.67666 -0.00006
3 0.00854 0.00010 2.90770
ion 64
1 2.67704 0.00247 -0.00381
2 0.00249 2.67671 -0.00003
3 -0.00850 -0.00005 2.90768
ion 65
1 -2.69517 -0.00052 0.00529
2 -0.00047 -2.69523 -0.00005
3 -0.00809 -0.00006 -2.73265
ion 66
1 -2.69534 -0.00058 -0.00530
2 -0.00058 -2.69514 0.00013
3 0.00811 0.00005 -2.73262
ion 67
1 -2.65090 0.00116 -0.00024
2 0.00117 -2.65041 -0.00005
3 -0.01421 -0.00001 -2.80389
ion 68
1 -2.65075 0.00108 0.00025
2 0.00108 -2.65047 0.00009
3 0.01405 0.00009 -2.80395
ion 69
1 -2.69523 -0.00052 0.00536
2 -0.00049 -2.69527 -0.00011
3 -0.00805 -0.00007 -2.73276
ion 70
1 -2.69526 -0.00053 -0.00530
2 -0.00060 -2.69515 0.00004
3 0.00804 -0.00004 -2.73273
ion 71
1 -2.65091 0.00110 -0.00025
2 0.00111 -2.65052 -0.00021
3 -0.01408 -0.00002 -2.80394
ion 72
1 -2.65078 0.00117 0.00031
2 0.00105 -2.65040 0.00016
3 0.01417 0.00011 -2.80390
ion 73
1 -2.69523 -0.00047 0.00531
2 -0.00058 -2.69526 -0.00004
3 -0.00799 -0.00011 -2.73272
ion 74
1 -2.69538 -0.00060 -0.00542
2 -0.00059 -2.69510 0.00008
3 0.00805 0.00005 -2.73266
ion 75
1 -2.65089 0.00112 -0.00025
2 0.00118 -2.65043 -0.00018
3 -0.01422 0.00008 -2.80389
ion 76
1 -2.65072 0.00112 0.00027
2 0.00106 -2.65047 0.00008
3 0.01419 -0.00002 -2.80387
ion 77
1 -2.69534 -0.00047 0.00528
2 -0.00062 -2.69524 0.00001
3 -0.00797 0.00000 -2.73267
ion 78
1 -2.69537 -0.00058 -0.00530
2 -0.00053 -2.69509 0.00001
3 0.00800 0.00000 -2.73267
ion 79
1 -2.65092 0.00112 -0.00024
2 0.00116 -2.65046 -0.00003
3 -0.01420 -0.00008 -2.80393
ion 80
1 -2.65073 0.00104 0.00025
2 0.00109 -2.65040 0.00009
3 0.01421 0.00010 -2.80396
ion 81
1 -2.69513 -0.00048 0.00520
2 -0.00047 -2.69529 -0.00007
3 -0.00810 -0.00001 -2.73266
ion 82
1 -2.69533 -0.00058 -0.00535
2 -0.00058 -2.69514 0.00002
3 0.00799 -0.00001 -2.73272
ion 83
1 -2.65096 0.00110 -0.00029
2 0.00120 -2.65045 -0.00005
3 -0.01413 -0.00002 -2.80404
ion 84
1 -2.65076 0.00110 0.00027
2 0.00110 -2.65040 0.00008
3 0.01397 -0.00001 -2.80398
ion 85
1 -2.69528 -0.00060 0.00524
2 -0.00046 -2.69521 -0.00005
3 -0.00803 0.00005 -2.73267
ion 86
1 -2.69535 -0.00055 -0.00528
2 -0.00057 -2.69522 0.00010
3 0.00806 0.00002 -2.73272
ion 87
1 -2.65093 0.00121 -0.00031
2 0.00114 -2.65041 -0.00014
3 -0.01408 -0.00005 -2.80402
ion 88
1 -2.65070 0.00107 0.00027
2 0.00116 -2.65048 0.00014
3 0.01414 0.00010 -2.80408
ion 89
1 -2.69519 -0.00061 0.00532
2 -0.00055 -2.69531 -0.00002
3 -0.00787 0.00005 -2.73258
ion 90
1 -2.69539 -0.00063 -0.00533
2 -0.00056 -2.69522 0.00009
3 0.00796 -0.00005 -2.73273
ion 91
1 -2.65096 0.00117 -0.00019
2 0.00110 -2.65050 -0.00009
3 -0.01417 0.00005 -2.80390
ion 92
1 -2.65075 0.00108 0.00025
2 0.00108 -2.65051 0.00010
3 0.01407 0.00002 -2.80397
ion 93
1 -2.69534 -0.00053 0.00530
2 -0.00054 -2.69527 -0.00003
3 -0.00802 0.00008 -2.73275
ion 94
1 -2.69535 -0.00068 -0.00531
2 -0.00054 -2.69517 0.00017
3 0.00803 0.00006 -2.73267
ion 95
1 -2.65091 0.00120 -0.00015
2 0.00121 -2.65046 -0.00004
3 -0.01412 0.00001 -2.80400
ion 96
1 -2.65073 0.00123 0.00023
2 0.00110 -2.65039 0.00013
3 0.01412 0.00005 -2.80405
ion 97
1 -2.69518 -0.00052 0.00535
2 -0.00048 -2.69523 -0.00006
3 -0.00810 -0.00001 -2.73276
ion 98
1 -2.69538 -0.00063 -0.00538
2 -0.00057 -2.69511 0.00000
3 0.00800 -0.00003 -2.73269
ion 99
1 -2.65090 0.00112 -0.00028
2 0.00119 -2.65044 -0.00010
3 -0.01405 -0.00002 -2.80398
ion 100
1 -2.65075 0.00112 0.00026
2 0.00103 -2.65044 0.00011
3 0.01419 0.00015 -2.80398
ion 101
1 -2.69526 -0.00054 0.00528
2 -0.00055 -2.69525 -0.00003
3 -0.00802 -0.00008 -2.73280
ion 102
1 -2.69531 -0.00061 -0.00525
2 -0.00051 -2.69521 0.00005
3 0.00805 -0.00010 -2.73273
ion 103
1 -2.65097 0.00117 -0.00018
2 0.00112 -2.65048 -0.00008
3 -0.01417 -0.00003 -2.80393
ion 104
1 -2.65082 0.00112 0.00023
2 0.00118 -2.65040 0.00016
3 0.01409 0.00007 -2.80392
ion 105
1 -2.69519 -0.00047 0.00524
2 -0.00052 -2.69525 -0.00006
3 -0.00797 -0.00005 -2.73266
ion 106
1 -2.69535 -0.00055 -0.00535
2 -0.00054 -2.69519 0.00000
3 0.00789 -0.00004 -2.73267
ion 107
1 -2.65091 0.00116 -0.00025
2 0.00106 -2.65051 -0.00009
3 -0.01416 -0.00001 -2.80394
ion 108
1 -2.65073 0.00112 0.00019
2 0.00106 -2.65048 0.00004
3 0.01412 0.00009 -2.80376
ion 109
1 -2.69533 -0.00049 0.00532
2 -0.00056 -2.69522 -0.00001
3 -0.00793 0.00006 -2.73260
ion 110
1 -2.69530 -0.00057 -0.00531
2 -0.00057 -2.69521 0.00006
3 0.00799 0.00001 -2.73279
ion 111
1 -2.65090 0.00113 -0.00026
2 0.00120 -2.65046 -0.00015
3 -0.01418 0.00000 -2.80393
ion 112
1 -2.65076 0.00108 0.00035
2 0.00110 -2.65041 0.00007
3 0.01425 0.00008 -2.80394
ion 113
1 -2.69519 -0.00048 0.00529
2 -0.00047 -2.69516 -0.00003
3 -0.00803 0.00004 -2.73265
ion 114
1 -2.69536 -0.00063 -0.00534
2 -0.00048 -2.69514 0.00003
3 0.00800 0.00005 -2.73270
ion 115
1 -2.65094 0.00110 -0.00022
2 0.00112 -2.65043 0.00001
3 -0.01411 -0.00001 -2.80396
ion 116
1 -2.65073 0.00110 0.00025
2 0.00102 -2.65037 0.00002
3 0.01408 0.00006 -2.80408
ion 117
1 -2.69524 -0.00055 0.00527
2 -0.00048 -2.69519 -0.00004
3 -0.00804 0.00010 -2.73275
ion 118
1 -2.69533 -0.00046 -0.00531
2 -0.00069 -2.69518 0.00011
3 0.00806 0.00005 -2.73277
ion 119
1 -2.65097 0.00118 -0.00026
2 0.00103 -2.65044 -0.00016
3 -0.01416 -0.00003 -2.80408
ion 120
1 -2.65079 0.00108 0.00020
2 0.00124 -2.65051 0.00016
3 0.01414 0.00008 -2.80400
ion 121
1 -2.69511 -0.00053 0.00532
2 -0.00049 -2.69524 -0.00002
3 -0.00798 0.00003 -2.73260
ion 122
1 -2.69535 -0.00054 -0.00532
2 -0.00052 -2.69516 0.00013
3 0.00804 0.00006 -2.73271
ion 123
1 -2.65090 0.00109 -0.00029
2 0.00115 -2.65051 -0.00008
3 -0.01416 0.00003 -2.80388
ion 124
1 -2.65081 0.00108 0.00024
2 0.00113 -2.65053 0.00007
3 0.01415 0.00008 -2.80391
ion 125
1 -2.69529 -0.00055 0.00532
2 -0.00047 -2.69527 -0.00007
3 -0.00808 -0.00006 -2.73278
ion 126
1 -2.69526 -0.00057 -0.00529
2 -0.00059 -2.69521 0.00012
3 0.00795 0.00001 -2.73260
ion 127
1 -2.65097 0.00118 -0.00018
2 0.00114 -2.65042 -0.00003
3 -0.01415 0.00004 -2.80401
ion 128
1 -2.65072 0.00119 0.00021
2 0.00108 -2.65038 0.00018
3 0.01416 0.00007 -2.80396
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 11825.3402: real time 11847.0928
4ORBIT: cpu time 0.0001: real time 0.0000
total amount of memory used by VASP MPI-rank0 2261005. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 93308. kBytes
fftplans : 113644. kBytes
grid : 202836. kBytes
one-center: 393. kBytes
wavefun : 1820824. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 11866.098
User time (sec): 11725.630
System time (sec): 140.467
Elapsed time (sec): 11890.545
Maximum memory used (kb): 11812376.
Average memory used (kb): N/A
Minor page faults: 24441126
Major page faults: 0
Voluntary context switches: 222241
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