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ufo/test/raman-extract/0/15/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 05:24:40
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 0.127 0.083 0.250- 83 1.89 71 1.89 67 1.89 65 1.90 20 3.07 19 3.07 5 3.09 21 3.09
13 3.09 17 3.09 49 3.09 29 3.09 8 3.09 7 3.09 4 3.11 3 3.11
2 0.127 0.417 0.750- 92 1.89 72 1.89 76 1.89 66 1.90 27 3.07 28 3.07 6 3.09 14 3.09
22 3.09 30 3.09 18 3.09 50 3.09 7 3.09 8 3.09 11 3.11 12 3.11
3 0.998 0.000 1.000- 122 1.89 70 1.89 74 1.89 67 1.90 58 3.07 49 3.07 7 3.09 15 3.09
19 3.09 55 3.09 63 3.09 51 3.09 6 3.09 13 3.09 10 3.11 1 3.11
4 0.998 0.000 0.500- 113 1.89 77 1.89 65 1.89 68 1.90 49 3.07 58 3.07 8 3.09 16 3.09
20 3.09 56 3.09 64 3.09 52 3.09 13 3.09 6 3.09 1 3.11 10 3.11
5 0.002 0.333 0.250- 71 1.89 75 1.89 119 1.89 69 1.90 8 3.07 7 3.07 1 3.09 49 3.09
9 3.09 57 3.09 21 3.09 53 3.09 12 3.09 11 3.09 56 3.11 55 3.11
6 0.002 0.167 0.750- 72 1.89 68 1.89 120 1.89 70 1.90 7 3.07 8 3.07 2 3.09 10 3.09
50 3.09 58 3.09 22 3.09 54 3.09 3 3.09 4 3.09 55 3.11 56 3.11
7 0.123 0.250 1.000- 70 1.89 66 1.89 86 1.89 71 1.90 6 3.07 5 3.07 3 3.09 11 3.09
19 3.09 27 3.09 23 3.09 55 3.09 2 3.09 1 3.09 22 3.11 21 3.11
8 0.123 0.250 0.500- 69 1.89 65 1.89 85 1.89 72 1.90 5 3.07 6 3.07 4 3.09 12 3.09
20 3.09 28 3.09 24 3.09 56 3.09 1 3.09 2 3.09 21 3.11 22 3.11
9 0.127 0.583 0.250- 91 1.89 79 1.89 75 1.89 73 1.90 28 3.07 27 3.07 5 3.09 13 3.09
21 3.09 29 3.09 25 3.09 57 3.09 16 3.09 15 3.09 12 3.11 11 3.11
10 0.127 0.917 0.750- 84 1.89 80 1.89 68 1.89 74 1.90 19 3.07 20 3.07 6 3.09 14 3.09
22 3.09 30 3.09 26 3.09 58 3.09 15 3.09 16 3.09 3 3.11 4 3.11
11 0.998 0.500 1.000- 114 1.89 78 1.89 66 1.89 75 1.90 50 3.07 57 3.07 7 3.09 15 3.09
27 3.09 55 3.09 63 3.09 59 3.09 14 3.09 5 3.09 2 3.11 9 3.11
12 0.998 0.500 0.500- 121 1.89 69 1.89 73 1.89 76 1.90 57 3.07 50 3.07 8 3.09 16 3.09
28 3.09 56 3.09 64 3.09 60 3.09 5 3.09 14 3.09 9 3.11 2 3.11
13 0.002 0.833 0.250- 79 1.89 67 1.89 127 1.89 77 1.90 16 3.07 15 3.07 9 3.09 57 3.09
29 3.09 1 3.09 49 3.09 61 3.09 4 3.09 3 3.09 64 3.11 63 3.11
14 0.002 0.667 0.750- 80 1.89 76 1.89 128 1.89 78 1.90 15 3.07 16 3.07 2 3.09 10 3.09
50 3.09 58 3.09 30 3.09 62 3.09 11 3.09 12 3.09 63 3.11 64 3.11
15 0.123 0.750 1.000- 78 1.89 74 1.89 94 1.89 79 1.90 14 3.07 13 3.07 3 3.09 11 3.09
19 3.09 27 3.09 31 3.09 63 3.09 10 3.09 9 3.09 30 3.11 29 3.11
16 0.123 0.750 0.500- 77 1.89 73 1.89 93 1.89 80 1.90 13 3.07 14 3.07 12 3.09 4 3.09
28 3.09 20 3.09 32 3.09 64 3.09 9 3.09 10 3.09 29 3.11 30 3.11
17 0.377 0.083 0.250- 99 1.89 87 1.89 83 1.89 81 1.90 36 3.07 35 3.07 21 3.09 37 3.09
33 3.09 1 3.09 29 3.09 45 3.09 24 3.09 23 3.09 20 3.11 19 3.11
18 0.377 0.417 0.750- 108 1.89 88 1.89 92 1.89 82 1.90 43 3.07 44 3.07 38 3.09 22 3.09
30 3.09 46 3.09 2 3.09 34 3.09 23 3.09 24 3.09 27 3.11 28 3.11
19 0.248 0.000 1.000- 74 1.89 86 1.89 90 1.89 83 1.90 10 3.07 1 3.07 7 3.09 15 3.09
23 3.09 31 3.09 3 3.09 35 3.09 22 3.09 29 3.09 26 3.11 17 3.11
20 0.248 0.000 0.500- 65 1.89 93 1.89 81 1.89 84 1.90 1 3.07 10 3.07 8 3.09 24 3.09
4 3.09 16 3.09 32 3.09 36 3.09 29 3.09 22 3.09 17 3.11 26 3.11
21 0.252 0.333 0.250- 87 1.89 91 1.89 71 1.89 85 1.90 24 3.07 23 3.07 1 3.09 17 3.09
9 3.09 25 3.09 5 3.09 37 3.09 28 3.09 27 3.09 8 3.11 7 3.11
22 0.252 0.167 0.750- 88 1.89 84 1.89 72 1.89 86 1.90 23 3.07 24 3.07 18 3.09 2 3.09
10 3.09 26 3.09 6 3.09 38 3.09 19 3.09 20 3.09 7 3.11 8 3.11
23 0.373 0.250 1.000- 86 1.89 82 1.89 102 1.89 87 1.90 22 3.07 21 3.07 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 3.11 37 3.11
24 0.373 0.250 0.500- 85 1.89 81 1.89 101 1.89 88 1.90 21 3.07 22 3.07 20 3.09 36 3.09
28 3.09 44 3.09 40 3.09 8 3.09 17 3.09 18 3.09 37 3.11 38 3.11
25 0.377 0.583 0.250- 107 1.89 95 1.89 91 1.89 89 1.90 44 3.07 43 3.07 37 3.09 21 3.09
29 3.09 45 3.09 41 3.09 9 3.09 32 3.09 31 3.09 28 3.11 27 3.11
26 0.377 0.917 0.750- 100 1.89 96 1.89 84 1.89 90 1.90 35 3.07 36 3.07 22 3.09 30 3.09
38 3.09 46 3.09 42 3.09 10 3.09 31 3.09 32 3.09 19 3.11 20 3.11
27 0.248 0.500 1.000- 66 1.89 94 1.89 82 1.89 91 1.90 2 3.07 9 3.07 7 3.09 15 3.09
23 3.09 31 3.09 11 3.09 43 3.09 30 3.09 21 3.09 18 3.11 25 3.11
28 0.248 0.500 0.500- 73 1.89 85 1.89 89 1.89 92 1.90 9 3.07 2 3.07 8 3.09 16 3.09
24 3.09 32 3.09 12 3.09 44 3.09 21 3.09 30 3.09 25 3.11 18 3.11
29 0.252 0.833 0.250- 95 1.89 83 1.89 79 1.89 93 1.90 32 3.07 31 3.07 9 3.09 25 3.09
13 3.09 45 3.09 1 3.09 17 3.09 20 3.09 19 3.09 16 3.11 15 3.11
30 0.252 0.667 0.750- 96 1.89 92 1.89 80 1.89 94 1.90 31 3.07 32 3.07 18 3.09 26 3.09
2 3.09 10 3.09 14 3.09 46 3.09 27 3.09 28 3.09 15 3.11 16 3.11
31 0.373 0.750 1.000- 94 1.89 90 1.89 110 1.89 95 1.90 30 3.07 29 3.07 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 3.11 45 3.11
32 0.373 0.750 0.500- 93 1.89 89 1.89 109 1.89 96 1.90 29 3.07 30 3.07 28 3.09 44 3.09
36 3.09 20 3.09 16 3.09 48 3.09 25 3.09 26 3.09 45 3.11 46 3.11
33 0.627 0.083 0.250- 115 1.89 103 1.89 99 1.89 97 1.90 52 3.07 51 3.07 37 3.09 53 3.09
49 3.09 17 3.09 45 3.09 61 3.09 40 3.09 39 3.09 36 3.11 35 3.11
34 0.627 0.417 0.750- 124 1.89 104 1.89 108 1.89 98 1.90 59 3.07 60 3.07 54 3.09 38 3.09
46 3.09 62 3.09 18 3.09 50 3.09 39 3.09 40 3.09 43 3.11 44 3.11
35 0.498 0.000 1.000- 90 1.89 102 1.89 106 1.89 99 1.90 26 3.07 17 3.07 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 3.11 33 3.11
36 0.498 0.000 0.500- 81 1.89 109 1.89 97 1.89 100 1.90 17 3.07 26 3.07 24 3.09 40 3.09
32 3.09 48 3.09 20 3.09 52 3.09 45 3.09 38 3.09 33 3.11 42 3.11
37 0.502 0.333 0.250- 103 1.89 107 1.89 87 1.89 101 1.90 40 3.07 39 3.07 17 3.09 33 3.09
25 3.09 41 3.09 21 3.09 53 3.09 44 3.09 43 3.09 24 3.11 23 3.11
38 0.502 0.167 0.750- 104 1.89 100 1.89 88 1.89 102 1.90 39 3.07 40 3.07 34 3.09 18 3.09
26 3.09 42 3.09 22 3.09 54 3.09 35 3.09 36 3.09 23 3.11 24 3.11
39 0.623 0.250 1.000- 102 1.89 98 1.89 118 1.89 103 1.90 38 3.07 37 3.07 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 3.11 53 3.11
40 0.623 0.250 0.500- 101 1.89 97 1.89 117 1.89 104 1.90 37 3.07 38 3.07 36 3.09 52 3.09
44 3.09 60 3.09 56 3.09 24 3.09 33 3.09 34 3.09 53 3.11 54 3.11
41 0.627 0.583 0.250- 123 1.89 111 1.89 107 1.89 105 1.90 60 3.07 59 3.07 53 3.09 37 3.09
45 3.09 61 3.09 57 3.09 25 3.09 48 3.09 47 3.09 44 3.11 43 3.11
42 0.627 0.917 0.750- 116 1.89 112 1.89 100 1.89 106 1.90 51 3.07 52 3.07 38 3.09 46 3.09
54 3.09 62 3.09 58 3.09 26 3.09 47 3.09 48 3.09 35 3.11 36 3.11
43 0.498 0.500 1.000- 82 1.89 110 1.89 98 1.89 107 1.90 18 3.07 25 3.07 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 3.11 41 3.11
44 0.498 0.500 0.500- 89 1.89 101 1.89 105 1.89 108 1.90 25 3.07 18 3.07 24 3.09 32 3.09
40 3.09 48 3.09 28 3.09 60 3.09 37 3.09 46 3.09 41 3.11 34 3.11
45 0.502 0.833 0.250- 111 1.89 99 1.89 95 1.89 109 1.90 48 3.07 47 3.07 25 3.09 41 3.09
29 3.09 61 3.09 17 3.09 33 3.09 36 3.09 35 3.09 32 3.11 31 3.11
46 0.502 0.667 0.750- 112 1.89 108 1.89 96 1.89 110 1.90 47 3.07 48 3.07 34 3.09 42 3.09
18 3.09 26 3.09 30 3.09 62 3.09 43 3.09 44 3.09 31 3.11 32 3.11
47 0.623 0.750 1.000- 110 1.89 106 1.89 126 1.89 111 1.90 46 3.07 45 3.07 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 3.11 61 3.11
48 0.623 0.750 0.500- 109 1.89 105 1.89 125 1.89 112 1.90 45 3.07 46 3.07 44 3.09 60 3.09
52 3.09 36 3.09 32 3.09 64 3.09 41 3.09 42 3.09 61 3.11 62 3.11
49 0.877 0.083 0.250- 67 1.89 119 1.89 115 1.89 113 1.90 4 3.07 3 3.07 53 3.09 5 3.09
33 3.09 1 3.09 61 3.09 13 3.09 56 3.09 55 3.09 52 3.11 51 3.11
50 0.877 0.417 0.750- 76 1.89 120 1.89 124 1.89 114 1.90 11 3.07 12 3.07 54 3.09 62 3.09
6 3.09 14 3.09 2 3.09 34 3.09 55 3.09 56 3.09 59 3.11 60 3.11
51 0.748 0.000 1.000- 106 1.89 118 1.89 122 1.89 115 1.90 42 3.07 33 3.07 39 3.09 47 3.09
55 3.09 63 3.09 35 3.09 3 3.09 54 3.09 61 3.09 58 3.11 49 3.11
52 0.748 0.000 0.500- 97 1.89 125 1.89 113 1.89 116 1.90 33 3.07 42 3.07 40 3.09 56 3.09
48 3.09 64 3.09 36 3.09 4 3.09 61 3.09 54 3.09 49 3.11 58 3.11
53 0.752 0.333 0.250- 119 1.89 123 1.89 103 1.89 117 1.90 56 3.07 55 3.07 33 3.09 49 3.09
41 3.09 57 3.09 37 3.09 5 3.09 60 3.09 59 3.09 40 3.11 39 3.11
54 0.752 0.167 0.750- 120 1.89 116 1.89 104 1.89 118 1.90 55 3.07 56 3.07 50 3.09 34 3.09
42 3.09 58 3.09 38 3.09 6 3.09 51 3.09 52 3.09 39 3.11 40 3.11
55 0.873 0.250 1.000- 118 1.89 114 1.89 70 1.89 119 1.90 54 3.07 53 3.07 51 3.09 59 3.09
3 3.09 11 3.09 7 3.09 39 3.09 50 3.09 49 3.09 6 3.11 5 3.11
56 0.873 0.250 0.500- 117 1.89 113 1.89 69 1.89 120 1.90 53 3.07 54 3.07 52 3.09 60 3.09
4 3.09 12 3.09 8 3.09 40 3.09 49 3.09 50 3.09 5 3.11 6 3.11
57 0.877 0.583 0.250- 75 1.89 127 1.89 123 1.89 121 1.90 12 3.07 11 3.07 53 3.09 61 3.09
5 3.09 13 3.09 9 3.09 41 3.09 64 3.09 63 3.09 60 3.11 59 3.11
58 0.877 0.917 0.750- 68 1.89 128 1.89 116 1.89 122 1.90 3 3.07 4 3.07 54 3.09 62 3.09
6 3.09 14 3.09 10 3.09 42 3.09 63 3.09 64 3.09 51 3.11 52 3.11
59 0.748 0.500 1.000- 98 1.89 126 1.89 114 1.89 123 1.90 34 3.07 41 3.07 39 3.09 47 3.09
55 3.09 63 3.09 43 3.09 11 3.09 62 3.09 53 3.09 50 3.11 57 3.11
60 0.748 0.500 0.500- 105 1.89 117 1.89 121 1.89 124 1.90 41 3.07 34 3.07 40 3.09 48 3.09
56 3.09 64 3.09 44 3.09 12 3.09 53 3.09 62 3.09 57 3.11 50 3.11
61 0.752 0.833 0.250- 127 1.89 115 1.89 111 1.89 125 1.90 64 3.07 63 3.07 41 3.09 57 3.09
45 3.09 49 3.09 33 3.09 13 3.09 52 3.09 51 3.09 48 3.11 47 3.11
62 0.752 0.667 0.750- 128 1.89 124 1.89 112 1.89 126 1.90 63 3.07 64 3.07 50 3.09 58 3.09
34 3.09 42 3.09 46 3.09 14 3.09 59 3.09 60 3.09 47 3.11 48 3.11
63 0.873 0.750 1.000- 126 1.89 122 1.89 78 1.89 127 1.90 62 3.07 61 3.07 51 3.09 59 3.09
3 3.09 11 3.09 15 3.09 47 3.09 58 3.09 57 3.09 14 3.11 13 3.11
64 0.873 0.750 0.500- 125 1.89 121 1.89 77 1.89 128 1.90 61 3.07 62 3.07 60 3.09 52 3.09
12 3.09 4 3.09 16 3.09 48 3.09 57 3.09 58 3.09 13 3.11 14 3.11
65 0.124 0.083 0.438- 20 1.89 8 1.89 4 1.89 1 1.90
66 0.124 0.417 0.938- 27 1.89 7 1.89 11 1.89 2 1.90
67 0.001 0.000 0.187- 49 1.89 13 1.89 1 1.89 3 1.90
68 0.001 0.000 0.687- 58 1.89 6 1.89 10 1.89 4 1.90
69 0.999 0.333 0.438- 8 1.89 12 1.89 56 1.89 5 1.90
70 0.999 0.167 0.938- 7 1.89 3 1.89 55 1.89 6 1.90
71 0.126 0.250 0.187- 5 1.89 1 1.89 21 1.89 7 1.90
72 0.126 0.250 0.687- 6 1.89 2 1.89 22 1.89 8 1.90
73 0.124 0.583 0.438- 28 1.89 16 1.89 12 1.89 9 1.90
74 0.124 0.917 0.938- 19 1.89 15 1.89 3 1.89 10 1.90
75 0.001 0.500 0.187- 57 1.89 5 1.89 9 1.89 11 1.90
76 0.001 0.500 0.687- 50 1.89 14 1.89 2 1.89 12 1.90
77 0.999 0.833 0.438- 16 1.89 4 1.89 64 1.89 13 1.90
78 0.999 0.667 0.938- 15 1.89 11 1.89 63 1.89 14 1.90
79 0.126 0.750 0.187- 13 1.89 9 1.89 29 1.89 15 1.90
80 0.126 0.750 0.687- 14 1.89 10 1.89 30 1.89 16 1.90
81 0.374 0.083 0.438- 36 1.89 24 1.89 20 1.89 17 1.90
82 0.374 0.417 0.938- 43 1.89 23 1.89 27 1.89 18 1.90
83 0.251 0.000 0.187- 1 1.89 29 1.89 17 1.89 19 1.90
84 0.251 0.000 0.687- 10 1.89 22 1.89 26 1.89 20 1.90
85 0.249 0.333 0.438- 24 1.89 28 1.89 8 1.89 21 1.90
86 0.249 0.167 0.938- 23 1.89 19 1.89 7 1.89 22 1.90
87 0.376 0.250 0.187- 21 1.89 17 1.89 37 1.89 23 1.90
88 0.376 0.250 0.687- 22 1.89 18 1.89 38 1.89 24 1.90
89 0.374 0.583 0.438- 44 1.89 32 1.89 28 1.89 25 1.90
90 0.374 0.917 0.938- 35 1.89 31 1.89 19 1.89 26 1.90
91 0.251 0.500 0.187- 9 1.89 21 1.89 25 1.89 27 1.90
92 0.251 0.500 0.687- 2 1.89 30 1.89 18 1.89 28 1.90
93 0.249 0.833 0.438- 32 1.89 20 1.89 16 1.89 29 1.90
94 0.249 0.667 0.938- 31 1.89 27 1.89 15 1.89 30 1.90
95 0.376 0.750 0.187- 29 1.89 25 1.89 45 1.89 31 1.90
96 0.376 0.750 0.687- 30 1.89 26 1.89 46 1.89 32 1.90
97 0.624 0.083 0.438- 52 1.89 40 1.89 36 1.89 33 1.90
98 0.624 0.417 0.938- 59 1.89 39 1.89 43 1.89 34 1.90
99 0.501 0.000 0.187- 17 1.89 45 1.89 33 1.89 35 1.90
100 0.501 0.000 0.687- 26 1.89 38 1.89 42 1.89 36 1.90
101 0.499 0.333 0.438- 40 1.89 44 1.89 24 1.89 37 1.90
102 0.499 0.167 0.938- 39 1.89 35 1.89 23 1.89 38 1.90
103 0.626 0.250 0.187- 37 1.89 33 1.89 53 1.89 39 1.90
104 0.626 0.250 0.687- 38 1.89 34 1.89 54 1.89 40 1.90
105 0.624 0.583 0.438- 60 1.89 48 1.89 44 1.89 41 1.90
106 0.624 0.917 0.938- 51 1.89 47 1.89 35 1.89 42 1.90
107 0.501 0.500 0.187- 25 1.89 37 1.89 41 1.89 43 1.90
108 0.501 0.500 0.687- 18 1.89 46 1.89 34 1.89 44 1.90
109 0.499 0.833 0.438- 48 1.89 36 1.89 32 1.89 45 1.90
110 0.499 0.667 0.938- 47 1.89 43 1.89 31 1.89 46 1.90
111 0.626 0.750 0.187- 45 1.89 41 1.89 61 1.89 47 1.90
112 0.626 0.750 0.687- 46 1.89 42 1.89 62 1.89 48 1.90
113 0.874 0.083 0.438- 4 1.89 56 1.89 52 1.89 49 1.90
114 0.874 0.417 0.938- 11 1.89 55 1.89 59 1.89 50 1.90
115 0.751 0.000 0.187- 33 1.89 61 1.89 49 1.89 51 1.90
116 0.751 0.000 0.687- 42 1.89 54 1.89 58 1.89 52 1.90
117 0.749 0.333 0.438- 56 1.89 60 1.89 40 1.89 53 1.90
118 0.749 0.167 0.938- 55 1.89 51 1.89 39 1.89 54 1.90
119 0.876 0.250 0.187- 53 1.89 49 1.89 5 1.89 55 1.90
120 0.876 0.250 0.687- 54 1.89 50 1.89 6 1.89 56 1.90
121 0.874 0.583 0.438- 12 1.89 64 1.89 60 1.89 57 1.90
122 0.874 0.917 0.938- 3 1.89 63 1.89 51 1.89 58 1.90
123 0.751 0.500 0.187- 41 1.89 53 1.89 57 1.89 59 1.90
124 0.751 0.500 0.687- 34 1.89 62 1.89 50 1.89 60 1.90
125 0.749 0.833 0.438- 64 1.89 52 1.89 48 1.89 61 1.90
126 0.749 0.667 0.938- 63 1.89 59 1.89 47 1.89 62 1.90
127 0.876 0.750 0.187- 61 1.89 57 1.89 13 1.89 63 1.90
128 0.876 0.750 0.687- 62 1.89 58 1.89 14 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)
0.126619000 0.083333500 0.249905000
0.126619000 0.416667000 0.749905000
0.998384300 0.000000000 0.999848000
0.998384300 0.000000130 0.499848000
0.001619150 0.333333000 0.249905000
0.001619150 0.166667000 0.749905000
0.123384000 0.250000000 0.999848000
0.123384000 0.250000000 0.499848000
0.126619000 0.583333000 0.249905000
0.126619000 0.916667000 0.749905000
0.998384300 0.500000000 0.999848000
0.998384300 0.500000000 0.499848000
0.001619150 0.833333000 0.249905000
0.001619150 0.666667000 0.749905000
0.123384000 0.750000000 0.999848000
0.123384000 0.750000000 0.499848000
0.376619000 0.083333500 0.249905000
0.376619000 0.416667000 0.749905000
0.248384000 0.000000000 0.999848000
0.248384000 0.000000130 0.499848000
0.251619000 0.333333000 0.249905000
0.251619000 0.166667000 0.749905000
0.373384000 0.250000000 0.999848000
0.373384000 0.250000000 0.499848000
0.376619000 0.583333000 0.249905000
0.376619000 0.916667000 0.749905000
0.248384000 0.500000000 0.999848000
0.248384000 0.500000000 0.499848000
0.251619000 0.833333000 0.249905000
0.251619000 0.666667000 0.749905000
0.373384000 0.750000000 0.999848000
0.373384000 0.750000000 0.499848000
0.626619000 0.083333500 0.249905000
0.626619000 0.416667000 0.749905000
0.498384000 0.000000000 0.999848000
0.498384000 0.000000130 0.499848000
0.501619000 0.333333000 0.249905000
0.501619000 0.166667000 0.749905000
0.623384000 0.250000000 0.999848000
0.623384000 0.250000000 0.499848000
0.626619000 0.583333000 0.249905000
0.626619000 0.916667000 0.749905000
0.498384000 0.500000000 0.999848000
0.498384000 0.500000000 0.499848000
0.501619000 0.833333000 0.249905000
0.501619000 0.666667000 0.749905000
0.623384000 0.750000000 0.999848000
0.623384000 0.750000000 0.499848000
0.876619000 0.083333500 0.249905000
0.876619000 0.416667000 0.749905000
0.748384000 0.000000000 0.999848000
0.748384000 0.000000130 0.499848000
0.751619000 0.333333000 0.249905000
0.751619000 0.166667000 0.749905000
0.873384000 0.250000000 0.999848000
0.873384000 0.250000000 0.499848000
0.876619000 0.583333000 0.249905000
0.876619000 0.916667000 0.749905000
0.748384000 0.500000000 0.999848000
0.748384000 0.500000000 0.499848000
0.751619000 0.833333000 0.249905000
0.751619000 0.666667000 0.749905000
0.873384000 0.750000000 0.999848000
0.873384000 0.750000000 0.499848000
0.123537000 0.083333500 0.437941000
0.123537000 0.416667000 0.937941000
0.001455910 0.000000000 0.187296000
0.001455910 0.000000006 0.687296000
0.998537140 0.333333000 0.437941000
0.998537140 0.166667000 0.937941000
0.126456000 0.250000000 0.187296000
0.126456000 0.250000000 0.687296000
0.123537000 0.583333000 0.437941000
0.123537000 0.916667000 0.937941000
0.001455910 0.500000000 0.187296000
0.001455910 0.500000000 0.687296000
0.998537140 0.833333000 0.437941000
0.998537140 0.666667000 0.937941000
0.126456000 0.750000000 0.187296000
0.126456000 0.750000000 0.687296000
0.373537000 0.083333500 0.437941000
0.373537000 0.416667000 0.937941000
0.251456000 0.000000000 0.187296000
0.251456000 0.000000006 0.687296000
0.248537000 0.333333000 0.437941000
0.248537000 0.166667000 0.937941000
0.376456000 0.250000000 0.187296000
0.376456000 0.250000000 0.687296000
0.373537000 0.583333000 0.437941000
0.373537000 0.916667000 0.937941000
0.251456000 0.500000000 0.187296000
0.251456000 0.500000000 0.687296000
0.248537000 0.833333000 0.437941000
0.248537000 0.666667000 0.937941000
0.376456000 0.750000000 0.187296000
0.376456000 0.750000000 0.687296000
0.623537000 0.083333500 0.437941000
0.623537000 0.416667000 0.937941000
0.501456000 0.000000000 0.187296000
0.501456000 0.000000006 0.687296000
0.498537000 0.333333000 0.437941000
0.498537000 0.166667000 0.937941000
0.626456000 0.250000000 0.187296000
0.626456000 0.250000000 0.687296000
0.623537000 0.583333000 0.437941000
0.623537000 0.916667000 0.937941000
0.501456000 0.500000000 0.187296000
0.501456000 0.500000000 0.687296000
0.498537000 0.833333000 0.437941000
0.498537000 0.666667000 0.937941000
0.626456000 0.750000000 0.187296000
0.626456000 0.750000000 0.687296000
0.873537000 0.083333500 0.437941000
0.873537000 0.416667000 0.937941000
0.751456000 0.000000000 0.187296000
0.751456000 0.000000006 0.687296000
0.748537000 0.333333000 0.437941000
0.748537000 0.166667000 0.937941000
0.876456000 0.250000000 0.187296000
0.876456000 0.250000000 0.687296000
0.873537000 0.583333000 0.437941000
0.873537000 0.916667000 0.937941000
0.751456000 0.500000000 0.187296000
0.751456000 0.500000000 0.687296000
0.748537000 0.833333000 0.437941000
0.748537000 0.666667000 0.937941000
0.876456000 0.750000000 0.187296000
0.876456000 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)
0.12661900 0.08333350 0.24990500
0.12661900 0.41666700 0.74990500
0.99838430 0.00000000 0.99984800
0.99838430 0.00000013 0.49984800
0.00161915 0.33333300 0.24990500
0.00161915 0.16666700 0.74990500
0.12338400 0.25000000 0.99984800
0.12338400 0.25000000 0.49984800
0.12661900 0.58333300 0.24990500
0.12661900 0.91666700 0.74990500
0.99838430 0.50000000 0.99984800
0.99838430 0.50000000 0.49984800
0.00161915 0.83333300 0.24990500
0.00161915 0.66666700 0.74990500
0.12338400 0.75000000 0.99984800
0.12338400 0.75000000 0.49984800
0.37661900 0.08333350 0.24990500
0.37661900 0.41666700 0.74990500
0.24838400 0.00000000 0.99984800
0.24838400 0.00000013 0.49984800
0.25161900 0.33333300 0.24990500
0.25161900 0.16666700 0.74990500
0.37338400 0.25000000 0.99984800
0.37338400 0.25000000 0.49984800
0.37661900 0.58333300 0.24990500
0.37661900 0.91666700 0.74990500
0.24838400 0.50000000 0.99984800
0.24838400 0.50000000 0.49984800
0.25161900 0.83333300 0.24990500
0.25161900 0.66666700 0.74990500
0.37338400 0.75000000 0.99984800
0.37338400 0.75000000 0.49984800
0.62661900 0.08333350 0.24990500
0.62661900 0.41666700 0.74990500
0.49838400 0.00000000 0.99984800
0.49838400 0.00000013 0.49984800
0.50161900 0.33333300 0.24990500
0.50161900 0.16666700 0.74990500
0.62338400 0.25000000 0.99984800
0.62338400 0.25000000 0.49984800
0.62661900 0.58333300 0.24990500
0.62661900 0.91666700 0.74990500
0.49838400 0.50000000 0.99984800
0.49838400 0.50000000 0.49984800
0.50161900 0.83333300 0.24990500
0.50161900 0.66666700 0.74990500
0.62338400 0.75000000 0.99984800
0.62338400 0.75000000 0.49984800
0.87661900 0.08333350 0.24990500
0.87661900 0.41666700 0.74990500
0.74838400 0.00000000 0.99984800
0.74838400 0.00000013 0.49984800
0.75161900 0.33333300 0.24990500
0.75161900 0.16666700 0.74990500
0.87338400 0.25000000 0.99984800
0.87338400 0.25000000 0.49984800
0.87661900 0.58333300 0.24990500
0.87661900 0.91666700 0.74990500
0.74838400 0.50000000 0.99984800
0.74838400 0.50000000 0.49984800
0.75161900 0.83333300 0.24990500
0.75161900 0.66666700 0.74990500
0.87338400 0.75000000 0.99984800
0.87338400 0.75000000 0.49984800
0.12353700 0.08333350 0.43794100
0.12353700 0.41666700 0.93794100
0.00145591 0.00000000 0.18729600
0.00145591 0.00000001 0.68729600
0.99853714 0.33333300 0.43794100
0.99853714 0.16666700 0.93794100
0.12645600 0.25000000 0.18729600
0.12645600 0.25000000 0.68729600
0.12353700 0.58333300 0.43794100
0.12353700 0.91666700 0.93794100
0.00145591 0.50000000 0.18729600
0.00145591 0.50000000 0.68729600
0.99853714 0.83333300 0.43794100
0.99853714 0.66666700 0.93794100
0.12645600 0.75000000 0.18729600
0.12645600 0.75000000 0.68729600
0.37353700 0.08333350 0.43794100
0.37353700 0.41666700 0.93794100
0.25145600 0.00000000 0.18729600
0.25145600 0.00000001 0.68729600
0.24853700 0.33333300 0.43794100
0.24853700 0.16666700 0.93794100
0.37645600 0.25000000 0.18729600
0.37645600 0.25000000 0.68729600
0.37353700 0.58333300 0.43794100
0.37353700 0.91666700 0.93794100
0.25145600 0.50000000 0.18729600
0.25145600 0.50000000 0.68729600
0.24853700 0.83333300 0.43794100
0.24853700 0.66666700 0.93794100
0.37645600 0.75000000 0.18729600
0.37645600 0.75000000 0.68729600
0.62353700 0.08333350 0.43794100
0.62353700 0.41666700 0.93794100
0.50145600 0.00000000 0.18729600
0.50145600 0.00000001 0.68729600
0.49853700 0.33333300 0.43794100
0.49853700 0.16666700 0.93794100
0.62645600 0.25000000 0.18729600
0.62645600 0.25000000 0.68729600
0.62353700 0.58333300 0.43794100
0.62353700 0.91666700 0.93794100
0.50145600 0.50000000 0.18729600
0.50145600 0.50000000 0.68729600
0.49853700 0.83333300 0.43794100
0.49853700 0.66666700 0.93794100
0.62645600 0.75000000 0.18729600
0.62645600 0.75000000 0.68729600
0.87353700 0.08333350 0.43794100
0.87353700 0.41666700 0.93794100
0.75145600 0.00000000 0.18729600
0.75145600 0.00000001 0.68729600
0.74853700 0.33333300 0.43794100
0.74853700 0.16666700 0.93794100
0.87645600 0.25000000 0.18729600
0.87645600 0.25000000 0.68729600
0.87353700 0.58333300 0.43794100
0.87353700 0.91666700 0.93794100
0.75145600 0.50000000 0.18729600
0.75145600 0.50000000 0.68729600
0.74853700 0.83333300 0.43794100
0.74853700 0.66666700 0.93794100
0.87645600 0.75000000 0.18729600
0.87645600 0.75000000 0.68729600
position of ions in cartesian coordinates (Angst):
1.56402321 0.89144345 2.52648957
1.56402321 4.45721190 7.58138957
12.33224255 0.00000000 10.10826331
12.33224255 0.00000139 5.05336331
0.02000006 3.56576310 2.52648957
0.02000006 1.78288690 7.58138957
1.52406384 2.67432500 10.10826331
1.52406384 2.67432500 5.05336331
1.56402321 6.24008810 2.52648957
1.56402321 9.80586190 7.58138957
12.33224255 5.34865000 10.10826331
12.33224255 5.34865000 5.05336331
0.02000006 8.91441310 2.52648957
0.02000006 7.13153690 7.58138957
1.52406384 8.02297500 10.10826331
1.52406384 8.02297500 5.05336331
4.65207321 0.89144345 2.52648957
4.65207321 4.45721190 7.58138957
3.06808884 0.00000000 10.10826331
3.06808884 0.00000139 5.05336331
3.10804821 3.56576310 2.52648957
3.10804821 1.78288690 7.58138957
4.61211384 2.67432500 10.10826331
4.61211384 2.67432500 5.05336331
4.65207321 6.24008810 2.52648957
4.65207321 9.80586190 7.58138957
3.06808884 5.34865000 10.10826331
3.06808884 5.34865000 5.05336331
3.10804821 8.91441310 2.52648957
3.10804821 7.13153690 7.58138957
4.61211384 8.02297500 10.10826331
4.61211384 8.02297500 5.05336331
7.74012321 0.89144345 2.52648957
7.74012321 4.45721190 7.58138957
6.15613884 0.00000000 10.10826331
6.15613884 0.00000139 5.05336331
6.19609821 3.56576310 2.52648957
6.19609821 1.78288690 7.58138957
7.70016384 2.67432500 10.10826331
7.70016384 2.67432500 5.05336331
7.74012321 6.24008810 2.52648957
7.74012321 9.80586190 7.58138957
6.15613884 5.34865000 10.10826331
6.15613884 5.34865000 5.05336331
6.19609821 8.91441310 2.52648957
6.19609821 7.13153690 7.58138957
7.70016384 8.02297500 10.10826331
7.70016384 8.02297500 5.05336331
10.82817321 0.89144345 2.52648957
10.82817321 4.45721190 7.58138957
9.24418884 0.00000000 10.10826331
9.24418884 0.00000139 5.05336331
9.28414821 3.56576310 2.52648957
9.28414821 1.78288690 7.58138957
10.78821384 2.67432500 10.10826331
10.78821384 2.67432500 5.05336331
10.82817321 6.24008810 2.52648957
10.82817321 9.80586190 7.58138957
9.24418884 5.34865000 10.10826331
9.24418884 5.34865000 5.05336331
9.28414821 8.91441310 2.52648957
9.28414821 7.13153690 7.58138957
10.78821384 8.02297500 10.10826331
10.78821384 8.02297500 5.05336331
1.52595373 0.89144345 4.42749592
1.52595373 4.45721190 9.48239592
0.01798369 0.00000000 1.89352510
0.01798369 0.00000007 6.94842510
12.33413046 3.56576310 4.42749592
12.33413046 1.78288690 9.48239592
1.56200980 2.67432500 1.89352510
1.56200980 2.67432500 6.94842510
1.52595373 6.24008810 4.42749592
1.52595373 9.80586190 9.48239592
0.01798369 5.34865000 1.89352510
0.01798369 5.34865000 6.94842510
12.33413046 8.91441310 4.42749592
12.33413046 7.13153690 9.48239592
1.56200980 8.02297500 1.89352510
1.56200980 8.02297500 6.94842510
4.61400373 0.89144345 4.42749592
4.61400373 4.45721190 9.48239592
3.10603480 0.00000000 1.89352510
3.10603480 0.00000007 6.94842510
3.06997873 3.56576310 4.42749592
3.06997873 1.78288690 9.48239592
4.65005980 2.67432500 1.89352510
4.65005980 2.67432500 6.94842510
4.61400373 6.24008810 4.42749592
4.61400373 9.80586190 9.48239592
3.10603480 5.34865000 1.89352510
3.10603480 5.34865000 6.94842510
3.06997873 8.91441310 4.42749592
3.06997873 7.13153690 9.48239592
4.65005980 8.02297500 1.89352510
4.65005980 8.02297500 6.94842510
7.70205373 0.89144345 4.42749592
7.70205373 4.45721190 9.48239592
6.19408480 0.00000000 1.89352510
6.19408480 0.00000007 6.94842510
6.15802873 3.56576310 4.42749592
6.15802873 1.78288690 9.48239592
7.73810980 2.67432500 1.89352510
7.73810980 2.67432500 6.94842510
7.70205373 6.24008810 4.42749592
7.70205373 9.80586190 9.48239592
6.19408480 5.34865000 1.89352510
6.19408480 5.34865000 6.94842510
6.15802873 8.91441310 4.42749592
6.15802873 7.13153690 9.48239592
7.73810980 8.02297500 1.89352510
7.73810980 8.02297500 6.94842510
10.79010373 0.89144345 4.42749592
10.79010373 4.45721190 9.48239592
9.28213480 0.00000000 1.89352510
9.28213480 0.00000007 6.94842510
9.24607873 3.56576310 4.42749592
9.24607873 1.78288690 9.48239592
10.82615980 2.67432500 1.89352510
10.82615980 2.67432500 6.94842510
10.79010373 6.24008810 4.42749592
10.79010373 9.80586190 9.48239592
9.28213480 5.34865000 1.89352510
9.28213480 5.34865000 6.94842510
9.24607873 8.91441310 4.42749592
9.24607873 7.13153690 9.48239592
10.82615980 8.02297500 1.89352510
10.82615980 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 1.0108: real time 3.1738
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 10006 (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 0.0757: real time 0.0757
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.1722: real time 0.1726
SETDIJ: cpu time 0.0822: real time 0.0821
EDDAV: cpu time 88.7352: real time 88.7951
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 2.2842: real time 2.2850
MIXING: cpu time 0.0472: real time 0.0474
--------------------------------------------
LOOP: cpu time 91.3264: real time 91.3876
eigenvalue-minimisations : 10502
total energy-change (2. order) :-0.9530041E+03 (-0.1171016E+03)
number of electron 512.0000047 magnetization
augmentation part -8.0729548 magnetization
Broyden mixing:
rms(total) = 0.21653E+01 rms(broyden)= 0.21653E+01
rms(prec ) = 0.21924E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.93312919
-Hartree energ DENC = -2058.34573687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.02279904
PAW double counting = 85784.30469822 -84705.63152115
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1106.03902171
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.00407071 eV
energy without entropy = -953.00407071 energy(sigma->0) = -953.00407071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
POTLOK: cpu time 0.1240: real time 0.1241
SETDIJ: cpu time 0.0805: real time 0.0806
EDDAV: cpu time 93.0315: real time 93.0895
DOS: cpu time 0.0053: real time 0.0054
CHARGE: cpu time 2.3472: real time 2.3492
MIXING: cpu time 0.0453: real time 0.0452
--------------------------------------------
LOOP: cpu time 95.6339: real time 95.6940
eigenvalue-minimisations : 10696
total energy-change (2. order) :-0.1127755E+02 (-0.1208840E+02)
number of electron 512.0000048 magnetization
augmentation part -7.8025775 magnetization
Broyden mixing:
rms(total) = 0.16678E+01 rms(broyden)= 0.16677E+01
rms(prec ) = 0.16812E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8182
1.8182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.93312919
-Hartree energ DENC = -2039.39760804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.70236657
PAW double counting = 80715.26925847 -79636.45690914
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1076.99460329
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.28162050 eV
energy without entropy = -964.28162050 energy(sigma->0) = -964.28162050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
POTLOK: cpu time 0.1278: real time 0.1279
SETDIJ: cpu time 0.0808: real time 0.0809
EDDAV: cpu time 91.7874: real time 91.8403
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 2.3431: real time 2.3475
MIXING: cpu time 0.0527: real time 0.0530
--------------------------------------------
LOOP: cpu time 94.3972: real time 94.4550
eigenvalue-minimisations : 10511
total energy-change (2. order) : 0.1588416E+00 (-0.3018429E+00)
number of electron 512.0000048 magnetization
augmentation part -7.9096281 magnetization
Broyden mixing:
rms(total) = 0.52733E+00 rms(broyden)= 0.52733E+00
rms(prec ) = 0.52885E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7394
0.9752 2.5036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.93312919
-Hartree energ DENC = -2061.86815307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.36868789
PAW double counting = 70397.33095851 -69318.94985409
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1098.38891356
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.12277886 eV
energy without entropy = -964.12277886 energy(sigma->0) = -964.12277886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
POTLOK: cpu time 0.1395: real time 0.1397
SETDIJ: cpu time 0.0809: real time 0.0811
EDDAV: cpu time 99.8165: real time 100.2804
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 2.2546: real time 2.2558
MIXING: cpu time 0.0528: real time 0.0528
--------------------------------------------
LOOP: cpu time 102.3498: real time 102.8152
eigenvalue-minimisations : 10920
total energy-change (2. order) :-0.3273708E-01 (-0.3365970E-01)
number of electron 512.0000048 magnetization
augmentation part -7.9161407 magnetization
Broyden mixing:
rms(total) = 0.80486E-01 rms(broyden)= 0.80484E-01
rms(prec ) = 0.93132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6191
2.4378 0.9661 1.4536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.93312919
-Hartree energ DENC = -2061.67692469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.35576649
PAW double counting = 65928.11576491 -64849.90893413
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1098.35214313
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.15551594 eV
energy without entropy = -964.15551594 energy(sigma->0) = -964.15551594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
POTLOK: cpu time 0.1220: real time 0.1220
SETDIJ: cpu time 0.0816: real time 0.0817
EDDAV: cpu time 91.0380: real time 91.0980
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 2.2093: real time 2.2109
MIXING: cpu time 0.0446: real time 0.0448
--------------------------------------------
LOOP: cpu time 93.5007: real time 93.5628
eigenvalue-minimisations : 10447
total energy-change (2. order) : 0.1517803E-01 (-0.6896768E-02)
number of electron 512.0000048 magnetization
augmentation part -7.8770510 magnetization
Broyden mixing:
rms(total) = 0.29523E-01 rms(broyden)= 0.29516E-01
rms(prec ) = 0.31139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5990
2.5663 0.9726 1.4285 1.4285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.93312919
-Hartree energ DENC = -2056.76109128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.98253561
PAW double counting = 65945.78463765 -64867.55488285
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1093.80179460
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.14033791 eV
energy without entropy = -964.14033791 energy(sigma->0) = -964.14033791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.1314: real time 0.1314
SETDIJ: cpu time 0.0825: real time 0.0828
EDDAV: cpu time 90.6316: real time 90.7080
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 2.3074: real time 2.3099
MIXING: cpu time 0.0760: real time 0.0761
--------------------------------------------
LOOP: cpu time 93.2342: real time 93.3134
eigenvalue-minimisations : 10384
total energy-change (2. order) :-0.1989483E-03 (-0.8905786E-03)
number of electron 512.0000048 magnetization
augmentation part -7.8834114 magnetization
Broyden mixing:
rms(total) = 0.87766E-02 rms(broyden)= 0.87752E-02
rms(prec ) = 0.95003E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5205
2.5273 1.0146 1.2589 1.4009 1.4009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.93312919
-Hartree energ DENC = -2057.98298741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.07475090
PAW double counting = 65789.41918379 -64711.19486670
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.93671421
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.14053686 eV
energy without entropy = -964.14053686 energy(sigma->0) = -964.14053686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.1494: real time 0.1495
SETDIJ: cpu time 0.0845: real time 0.0846
EDDAV: cpu time 93.6883: real time 93.7707
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 2.2228: real time 2.2237
MIXING: cpu time 0.0478: real time 0.0477
--------------------------------------------
LOOP: cpu time 96.1981: real time 96.2815
eigenvalue-minimisations : 10791
total energy-change (2. order) : 0.3260333E-04 (-0.7437158E-04)
number of electron 512.0000048 magnetization
augmentation part -7.8831725 magnetization
Broyden mixing:
rms(total) = 0.23811E-02 rms(broyden)= 0.23807E-02
rms(prec ) = 0.25702E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4751
2.5509 1.5540 1.5540 0.9219 1.1349 1.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.93312919
-Hartree energ DENC = -2057.80168359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.06262955
PAW double counting = 65831.72234822 -64753.49326719
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.76280041
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.14050426 eV
energy without entropy = -964.14050426 energy(sigma->0) = -964.14050426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.1183: real time 0.1184
SETDIJ: cpu time 0.0806: real time 0.0807
EDDAV: cpu time 91.4759: real time 91.5706
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 2.4174: real time 2.4195
MIXING: cpu time 0.0758: real time 0.0759
--------------------------------------------
LOOP: cpu time 94.1733: real time 94.2704
eigenvalue-minimisations : 10520
total energy-change (2. order) :-0.2198193E-05 (-0.5626659E-05)
number of electron 512.0000048 magnetization
augmentation part -7.8831495 magnetization
Broyden mixing:
rms(total) = 0.13157E-02 rms(broyden)= 0.13156E-02
rms(prec ) = 0.14176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4422
2.5486 1.6696 1.6696 0.9865 0.9865 1.1172 1.1172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.93312919
-Hartree energ DENC = -2057.80137804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.06308277
PAW double counting = 65830.67199576 -64752.44171533
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.76084004
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.14050646 eV
energy without entropy = -964.14050646 energy(sigma->0) = -964.14050646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.1328: real time 0.1328
SETDIJ: cpu time 0.0800: real time 0.0800
EDDAV: cpu time 93.1090: real time 93.2293
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 2.3235: real time 2.3249
MIXING: cpu time 0.0371: real time 0.0372
--------------------------------------------
LOOP: cpu time 95.6874: real time 95.8093
eigenvalue-minimisations : 10664
total energy-change (2. order) : 0.6892469E-06 (-0.1052244E-05)
number of electron 512.0000048 magnetization
augmentation part -7.8830075 magnetization
Broyden mixing:
rms(total) = 0.56058E-03 rms(broyden)= 0.56052E-03
rms(prec ) = 0.58371E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4607
2.5481 1.8691 1.8691 0.9565 1.0925 1.0925 1.1289 1.1289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.93312919
-Hartree energ DENC = -2057.78482278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.06221804
PAW double counting = 65837.31131248 -64759.08011623
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.74423437
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.14050577 eV
energy without entropy = -964.14050577 energy(sigma->0) = -964.14050577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.1348: real time 0.1347
SETDIJ: cpu time 0.0823: real time 0.0823
EDDAV: cpu time 92.7721: real time 92.9440
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 2.4260: real time 2.4265
MIXING: cpu time 0.0969: real time 0.0971
--------------------------------------------
LOOP: cpu time 95.5173: real time 95.6901
eigenvalue-minimisations : 10424
total energy-change (2. order) : 0.9792848E-07 (-0.1090239E-06)
number of electron 512.0000048 magnetization
augmentation part -7.8829728 magnetization
Broyden mixing:
rms(total) = 0.20171E-03 rms(broyden)= 0.20168E-03
rms(prec ) = 0.21021E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.5292 2.5292 1.5329 1.5329 1.0794 1.0794 0.9496 0.9947 0.9947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.93312919
-Hartree energ DENC = -2057.77709911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.06191864
PAW double counting = 65840.95745862 -64762.72572259
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.73627042
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.14050567 eV
energy without entropy = -964.14050567 energy(sigma->0) = -964.14050567
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.1612: real time 0.1610
SETDIJ: cpu time 0.0861: real time 0.0860
EDDAV: cpu time 90.6101: real time 90.6834
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 2.3395: real time 2.3410
MIXING: cpu time 0.0606: real time 0.0608
--------------------------------------------
LOOP: cpu time 93.2628: real time 93.3375
eigenvalue-minimisations : 10288
total energy-change (2. order) : 0.2687420E-07 (-0.1945953E-07)
number of electron 512.0000048 magnetization
augmentation part -7.8829084 magnetization
Broyden mixing:
rms(total) = 0.52908E-04 rms(broyden)= 0.52888E-04
rms(prec ) = 0.59766E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4558
2.6369 2.5668 1.6271 1.4853 1.0640 1.0640 1.1170 1.1170 0.9398 0.9398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.93312919
-Hartree energ DENC = -2057.76962509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.06150618
PAW double counting = 65842.91299034 -64764.68097987
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.72893445
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.14050564 eV
energy without entropy = -964.14050564 energy(sigma->0) = -964.14050564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.1393: real time 0.1395
SETDIJ: cpu time 0.0823: real time 0.0825
EDDAV: cpu time 91.0014: real time 91.0631
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 2.3381: real time 2.3396
MIXING: cpu time 0.0640: real time 0.0643
--------------------------------------------
LOOP: cpu time 93.6306: real time 93.6945
eigenvalue-minimisations : 10341
total energy-change (2. order) : 0.6797382E-07 (-0.2067711E-08)
number of electron 512.0000048 magnetization
augmentation part -7.8829220 magnetization
Broyden mixing:
rms(total) = 0.27362E-04 rms(broyden)= 0.27360E-04
rms(prec ) = 0.28925E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4907
2.6859 2.4726 2.1933 1.6120 1.0712 1.0712 1.3003 1.1391 1.0438 0.9041
0.9041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.93312919
-Hartree energ DENC = -2057.77290586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.06178431
PAW double counting = 65842.94510130 -64764.71309512
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.73194145
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.14050557 eV
energy without entropy = -964.14050557 energy(sigma->0) = -964.14050557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.1312: real time 0.1315
SETDIJ: cpu time 0.0843: real time 0.0844
EDDAV: cpu time 86.7037: real time 86.7655
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 2.3901: real time 2.3909
MIXING: cpu time 0.1000: real time 0.1002
--------------------------------------------
LOOP: cpu time 89.4146: real time 89.4778
eigenvalue-minimisations : 9736
total energy-change (2. order) : 0.1249464E-07 (-0.5622395E-09)
number of electron 512.0000048 magnetization
augmentation part -7.8829331 magnetization
Broyden mixing:
rms(total) = 0.10131E-04 rms(broyden)= 0.10128E-04
rms(prec ) = 0.11793E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
2.7016 2.5339 1.9218 1.9218 1.2279 1.2279 1.0355 1.0355 1.1338 1.0441
0.9751 0.8793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.93312919
-Hartree energ DENC = -2057.77442372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.06190775
PAW double counting = 65842.75346868 -64764.52149659
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.73336997
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.14050556 eV
energy without entropy = -964.14050556 energy(sigma->0) = -964.14050556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.1574: real time 0.1574
SETDIJ: cpu time 0.0841: real time 0.0843
EDDAV: cpu time 59.4362: real time 59.4746
DOS: cpu time 0.0056: real time 0.0056
CHARGE: cpu time 2.3417: real time 2.3430
MIXING: cpu time 0.0637: real time 0.0639
--------------------------------------------
LOOP: cpu time 62.0887: real time 62.1288
eigenvalue-minimisations : 5863
total energy-change (2. order) :-0.1068952E-07 (-0.1077959E-09)
number of electron 512.0000048 magnetization
augmentation part -7.8829292 magnetization
Broyden mixing:
rms(total) = 0.55809E-05 rms(broyden)= 0.55807E-05
rms(prec ) = 0.62535E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4865
2.8069 2.5254 2.3818 1.5151 1.5151 1.2900 1.2900 1.0758 1.0758 1.0470
0.9855 0.9855 0.8306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.93312919
-Hartree energ DENC = -2057.77369090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.06185285
PAW double counting = 65842.75944478 -64764.52746952
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.73268888
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.14050557 eV
energy without entropy = -964.14050557 energy(sigma->0) = -964.14050557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.1348: real time 0.1348
SETDIJ: cpu time 0.0808: real time 0.0810
EDDAV: cpu time 58.2074: real time 58.2418
DOS: cpu time 0.0058: real time 0.0057
--------------------------------------------
LOOP: cpu time 58.4288: real time 58.4633
eigenvalue-minimisations : 5694
total energy-change (2. order) : 0.8790266E-09 (-0.3719145E-10)
number of electron 512.0000048 magnetization
augmentation part -7.8829292 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.93312919
-Hartree energ DENC = -2057.77391362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.06187060
PAW double counting = 65842.73385030 -64764.50187829
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.73289708
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.14050557 eV
energy without entropy = -964.14050557 energy(sigma->0) = -964.14050557
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991
(the norm of the test charge is 1.0000)
1 -80.5172 2 -80.5172 3 -80.4750 4 -80.4750 5 -80.5172
6 -80.5172 7 -80.4750 8 -80.4750 9 -80.5172 10 -80.5172
11 -80.4750 12 -80.4750 13 -80.5172 14 -80.5172 15 -80.4750
16 -80.4750 17 -80.5172 18 -80.5172 19 -80.4750 20 -80.4750
21 -80.5173 22 -80.5172 23 -80.4750 24 -80.4750 25 -80.5172
26 -80.5172 27 -80.4750 28 -80.4750 29 -80.5172 30 -80.5172
31 -80.4750 32 -80.4750 33 -80.5172 34 -80.5172 35 -80.4750
36 -80.4750 37 -80.5172 38 -80.5172 39 -80.4750 40 -80.4749
41 -80.5172 42 -80.5172 43 -80.4750 44 -80.4750 45 -80.5172
46 -80.5172 47 -80.4750 48 -80.4750 49 -80.5172 50 -80.5172
51 -80.4750 52 -80.4750 53 -80.5172 54 -80.5172 55 -80.4750
56 -80.4749 57 -80.5172 58 -80.5172 59 -80.4750 60 -80.4750
61 -80.5172 62 -80.5172 63 -80.4750 64 -80.4750 65 -44.9026
66 -44.9026 67 -44.9637 68 -44.9637 69 -44.9026 70 -44.9026
71 -44.9637 72 -44.9637 73 -44.9026 74 -44.9026 75 -44.9637
76 -44.9637 77 -44.9026 78 -44.9026 79 -44.9637 80 -44.9637
81 -44.9026 82 -44.9026 83 -44.9637 84 -44.9637 85 -44.9026
86 -44.9026 87 -44.9637 88 -44.9637 89 -44.9026 90 -44.9026
91 -44.9637 92 -44.9637 93 -44.9026 94 -44.9026 95 -44.9637
96 -44.9637 97 -44.9026 98 -44.9026 99 -44.9637 100 -44.9637
101 -44.9026 102 -44.9026 103 -44.9637 104 -44.9637 105 -44.9026
106 -44.9026 107 -44.9637 108 -44.9637 109 -44.9026 110 -44.9026
111 -44.9637 112 -44.9637 113 -44.9026 114 -44.9026 115 -44.9637
116 -44.9637 117 -44.9026 118 -44.9026 119 -44.9637 120 -44.9637
121 -44.9026 122 -44.9026 123 -44.9637 124 -44.9637 125 -44.9026
126 -44.9026 127 -44.9637 128 -44.9637
E-fermi : 9.0220 XC(G=0): -11.3155 alpha+bet :-16.2924
Fermi energy: 9.0219634796
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -7.3374 2.00000
2 -6.5391 2.00000
3 -6.5391 2.00000
4 -6.2794 2.00000
5 -6.2794 2.00000
6 -6.1690 2.00000
7 -6.1329 2.00000
8 -5.5211 2.00000
9 -5.5211 2.00000
10 -5.5211 2.00000
11 -5.5211 2.00000
12 -5.4018 2.00000
13 -5.4018 2.00000
14 -5.3612 2.00000
15 -5.3612 2.00000
16 -5.1556 2.00000
17 -5.1556 2.00000
18 -5.1129 2.00000
19 -5.1129 2.00000
20 -4.4493 2.00000
21 -4.4493 2.00000
22 -4.4493 2.00000
23 -4.4493 2.00000
24 -4.3989 2.00000
25 -4.3989 2.00000
26 -4.3989 2.00000
27 -4.3989 2.00000
28 -4.3548 2.00000
29 -4.3548 2.00000
30 -3.9518 2.00000
31 -3.9515 2.00000
32 -3.9515 2.00000
33 -3.8058 2.00000
34 -3.4407 2.00000
35 -3.4407 2.00000
36 -3.4183 2.00000
37 -3.4182 2.00000
38 -3.4182 2.00000
39 -3.3766 2.00000
40 -3.3766 2.00000
41 -3.2872 2.00000
42 -3.2872 2.00000
43 -3.1720 2.00000
44 -3.1718 2.00000
45 -3.1718 2.00000
46 -3.1548 2.00000
47 -3.1548 2.00000
48 -2.9612 2.00000
49 -2.9612 2.00000
50 -2.9006 2.00000
51 -2.9006 2.00000
52 -2.7425 2.00000
53 -2.7425 2.00000
54 -2.4713 2.00000
55 -2.4713 2.00000
56 -2.4713 2.00000
57 -2.4713 2.00000
58 -2.4415 2.00000
59 -2.4414 2.00000
60 -2.4414 2.00000
61 -2.4351 2.00000
62 -2.4351 2.00000
63 -2.1362 2.00000
64 -2.1362 2.00000
65 -0.4845 2.00000
66 -0.4207 2.00000
67 -0.4207 2.00000
68 -0.4195 2.00000
69 -0.1258 2.00000
70 -0.1258 2.00000
71 -0.1256 2.00000
72 0.2199 2.00000
73 0.2199 2.00000
74 0.2216 2.00000
75 0.2216 2.00000
76 0.4203 2.00000
77 0.4204 2.00000
78 0.5123 2.00000
79 0.5123 2.00000
80 0.8459 2.00000
81 0.8460 2.00000
82 0.8460 2.00000
83 0.8460 2.00000
84 0.8508 2.00000
85 0.8508 2.00000
86 0.9775 2.00000
87 0.9775 2.00000
88 1.0743 2.00000
89 1.0743 2.00000
90 1.0754 2.00000
91 1.2385 2.00000
92 1.2386 2.00000
93 1.2667 2.00000
94 1.2667 2.00000
95 1.4845 2.00000
96 1.4848 2.00000
97 1.4848 2.00000
98 1.6401 2.00000
99 1.6401 2.00000
100 1.8282 2.00000
101 1.8282 2.00000
102 1.8283 2.00000
103 1.8283 2.00000
104 2.2090 2.00000
105 2.2090 2.00000
106 2.2090 2.00000
107 2.2090 2.00000
108 2.2104 2.00000
109 2.2104 2.00000
110 2.2986 2.00000
111 2.2986 2.00000
112 2.5039 2.00000
113 2.5039 2.00000
114 2.6426 2.00000
115 2.6426 2.00000
116 2.6426 2.00000
117 2.6426 2.00000
118 2.7865 2.00000
119 2.7865 2.00000
120 2.8108 2.00000
121 2.8108 2.00000
122 2.9599 2.00000
123 2.9599 2.00000
124 3.1684 2.00000
125 3.1684 2.00000
126 3.2086 2.00000
127 3.2091 2.00000
128 3.2091 2.00000
129 3.4805 2.00000
130 3.4805 2.00000
131 3.4945 2.00000
132 3.4945 2.00000
133 3.5043 2.00000
134 3.5043 2.00000
135 3.5820 2.00000
136 3.5820 2.00000
137 3.5820 2.00000
138 3.5820 2.00000
139 3.6072 2.00000
140 3.6072 2.00000
141 3.6303 2.00000
142 3.6303 2.00000
143 3.7112 2.00000
144 3.7508 2.00000
145 3.8848 2.00000
146 3.8848 2.00000
147 4.0120 2.00000
148 4.0133 2.00000
149 4.0134 2.00000
150 4.0959 2.00000
151 4.0959 2.00000
152 4.3999 2.00000
153 4.3999 2.00000
154 4.4500 2.00000
155 4.4500 2.00000
156 4.5264 2.00000
157 4.5264 2.00000
158 4.5264 2.00000
159 4.5264 2.00000
160 4.7935 2.00000
161 4.7935 2.00000
162 4.8441 2.00000
163 4.8441 2.00000
164 4.8453 2.00000
165 4.8602 2.00000
166 4.8602 2.00000
167 4.8602 2.00000
168 4.8602 2.00000
169 4.9392 2.00000
170 4.9392 2.00000
171 4.9915 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
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 3.3906: real time 3.3943
FORLOC: cpu time 0.0415: real time 0.0414
FORNL : cpu time 35.9767: real time 35.9637
STRESS: cpu time 71.6773: real time 71.7611
FORCOR: cpu time 0.1416: real time 0.1415
FORHAR: cpu time 0.0503: real time 0.0503
MIXING: cpu time 0.1191: real time 0.1191
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 710.18971 710.18971 710.18971
Ewald -6076.48843 -6078.14350 -6006.46879 -0.00001 -0.00035 -4.21916
Hartree 671.86263 671.60774 714.30346 0.00000 -0.00003 -1.67493
E(xc) -1819.48493 -1819.48952 -1817.82841 -0.00000 0.00000 -0.00751
Local -1293.91705 -1292.08310 -1397.62277 0.00000 0.00035 5.89683
n-local 2163.46986 2163.31789 2149.15110 -0.00000 -0.00005 -0.21581
augment -367.29104 -367.28545 -366.58442 0.00000 0.00000 0.03500
Kinetic 6011.97361 6012.52230 6015.19761 0.00001 0.00006 0.05342
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.31437 0.63606 0.33750 0.00000 -0.00001 -0.13216
in kB 0.37705 0.76287 0.40478 0.00000 -0.00002 -0.15850
external pressure = 0.51 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
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length of vectors
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-----------------------------------------------------------------------------------------------
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0.398E+00 -.519E-02 0.104E+01 -.581E+00 0.419E-02 -.988E+00 0.236E+00 0.138E-02 -.531E-01 -.130E-05 0.266E-07 0.733E-06
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-----------------------------------------------------------------------------------------------
0.927E+00 0.769E-04 -.138E+02 0.797E-13 -.168E-12 -.164E-12 -.928E+00 -.774E-04 0.138E+02 -.832E-06 -.180E-06 -.170E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.56402 0.89144 2.52649 -0.136951 0.001475 0.002436
1.56402 4.45721 7.58139 -0.136952 -0.001605 0.002443
12.33224 0.00000 10.10826 0.136642 0.000125 0.002349
12.33224 0.00000 5.05336 0.136642 -0.000116 0.002317
0.02000 3.56576 2.52649 -0.136989 0.001625 0.002457
0.02000 1.78289 7.58139 -0.136989 -0.001603 0.002448
1.52406 2.67433 10.10826 0.136746 0.000129 0.002329
1.52406 2.67433 5.05336 0.136746 -0.000076 0.002359
1.56402 6.24009 2.52649 -0.136952 0.001606 0.002444
1.56402 9.80586 7.58139 -0.136952 -0.001605 0.002445
12.33224 5.34865 10.10826 0.136643 0.000128 0.002336
12.33224 5.34865 5.05336 0.136643 -0.000128 0.002335
0.02000 8.91441 2.52649 -0.136989 0.001624 0.002447
0.02000 7.13154 7.58139 -0.136989 -0.001607 0.002449
1.52406 8.02298 10.10826 0.136746 0.000129 0.002341
1.52406 8.02298 5.05336 0.136746 -0.000125 0.002342
4.65207 0.89144 2.52649 -0.136938 0.001480 0.002440
4.65207 4.45721 7.58139 -0.136938 -0.001610 0.002447
3.06809 0.00000 10.10826 0.136743 0.000127 0.002349
3.06809 0.00000 5.05336 0.136743 -0.000117 0.002316
3.10805 3.56576 2.52649 -0.136937 0.001624 0.002457
3.10805 1.78289 7.58139 -0.136937 -0.001602 0.002449
4.61211 2.67433 10.10826 0.136737 0.000127 0.002327
4.61211 2.67433 5.05336 0.136737 -0.000074 0.002356
4.65207 6.24009 2.52649 -0.136938 0.001611 0.002449
4.65207 9.80586 7.58139 -0.136938 -0.001610 0.002449
3.06809 5.34865 10.10826 0.136743 0.000130 0.002336
3.06809 5.34865 5.05336 0.136743 -0.000129 0.002335
3.10805 8.91441 2.52649 -0.136937 0.001623 0.002448
3.10805 7.13154 7.58139 -0.136937 -0.001606 0.002449
4.61211 8.02298 10.10826 0.136737 0.000127 0.002339
4.61211 8.02298 5.05336 0.136737 -0.000123 0.002339
7.74012 0.89144 2.52649 -0.136938 0.001479 0.002440
7.74012 4.45721 7.58139 -0.136938 -0.001609 0.002447
6.15614 0.00000 10.10826 0.136738 0.000126 0.002349
6.15614 0.00000 5.05336 0.136737 -0.000116 0.002317
6.19610 3.56576 2.52649 -0.136939 0.001625 0.002457
6.19610 1.78289 7.58139 -0.136939 -0.001603 0.002448
7.70016 2.67433 10.10826 0.136737 0.000128 0.002327
7.70016 2.67433 5.05336 0.136737 -0.000076 0.002357
7.74012 6.24009 2.52649 -0.136938 0.001610 0.002449
7.74012 9.80586 7.58139 -0.136938 -0.001610 0.002449
6.15614 5.34865 10.10826 0.136738 0.000129 0.002337
6.15614 5.34865 5.05336 0.136738 -0.000128 0.002335
6.19610 8.91441 2.52649 -0.136939 0.001624 0.002447
6.19610 7.13154 7.58139 -0.136939 -0.001607 0.002449
7.70016 8.02298 10.10826 0.136738 0.000129 0.002340
7.70016 8.02298 5.05336 0.136737 -0.000125 0.002340
10.82817 0.89144 2.52649 -0.136952 0.001484 0.002445
10.82817 4.45721 7.58139 -0.136953 -0.001614 0.002452
9.24419 0.00000 10.10826 0.136743 0.000125 0.002350
9.24419 0.00000 5.05336 0.136743 -0.000116 0.002318
9.28415 3.56576 2.52649 -0.136937 0.001626 0.002456
9.28415 1.78289 7.58139 -0.136937 -0.001605 0.002448
10.78821 2.67433 10.10826 0.136746 0.000126 0.002325
10.78821 2.67433 5.05336 0.136746 -0.000074 0.002354
10.82817 6.24009 2.52649 -0.136953 0.001615 0.002453
10.82817 9.80586 7.58139 -0.136953 -0.001615 0.002453
9.24419 5.34865 10.10826 0.136743 0.000128 0.002338
9.24419 5.34865 5.05336 0.136743 -0.000127 0.002336
9.28415 8.91441 2.52649 -0.136937 0.001626 0.002446
9.28415 7.13154 7.58139 -0.136937 -0.001609 0.002448
10.78821 8.02298 10.10826 0.136746 0.000127 0.002337
10.78821 8.02298 5.05336 0.136746 -0.000123 0.002337
1.52595 0.89144 4.42750 0.052987 0.000282 -0.003197
1.52595 4.45721 9.48240 0.052987 -0.000386 -0.003193
0.01798 0.00000 1.89353 -0.052705 -0.000298 -0.001573
0.01798 0.00000 6.94843 -0.052705 0.000346 -0.001598
12.33413 3.56576 4.42750 0.052934 0.000383 -0.003192
12.33413 1.78289 9.48240 0.052934 -0.000371 -0.003189
1.56201 2.67433 1.89353 -0.052733 -0.000297 -0.001619
1.56201 2.67433 6.94843 -0.052733 0.000350 -0.001597
1.52595 6.24009 4.42750 0.052987 0.000388 -0.003196
1.52595 9.80586 9.48240 0.052987 -0.000385 -0.003201
0.01798 5.34865 1.89353 -0.052705 -0.000348 -0.001595
0.01798 5.34865 6.94843 -0.052705 0.000344 -0.001594
12.33413 8.91441 4.42750 0.052934 0.000396 -0.003188
12.33413 7.13154 9.48240 0.052934 -0.000374 -0.003191
1.56201 8.02298 1.89353 -0.052733 -0.000350 -0.001600
1.56201 8.02298 6.94843 -0.052733 0.000347 -0.001600
4.61400 0.89144 4.42750 0.052953 0.000270 -0.003192
4.61400 4.45721 9.48240 0.052953 -0.000374 -0.003188
3.10603 0.00000 1.89353 -0.052753 -0.000298 -0.001574
3.10603 0.00000 6.94843 -0.052753 0.000345 -0.001598
3.06998 3.56576 4.42750 0.052957 0.000382 -0.003192
3.06998 1.78289 9.48240 0.052957 -0.000370 -0.003188
4.65006 2.67433 1.89353 -0.052752 -0.000293 -0.001615
4.65006 2.67433 6.94843 -0.052752 0.000346 -0.001592
4.61400 6.24009 4.42750 0.052953 0.000376 -0.003191
4.61400 9.80586 9.48240 0.052953 -0.000373 -0.003196
3.10603 5.34865 1.89353 -0.052753 -0.000348 -0.001596
3.10603 5.34865 6.94843 -0.052753 0.000344 -0.001594
3.06998 8.91441 4.42750 0.052957 0.000395 -0.003187
3.06998 7.13154 9.48240 0.052957 -0.000373 -0.003191
4.65006 8.02298 1.89353 -0.052751 -0.000347 -0.001595
4.65006 8.02298 6.94843 -0.052752 0.000344 -0.001595
7.70205 0.89144 4.42750 0.052953 0.000270 -0.003192
7.70205 4.45721 9.48240 0.052953 -0.000374 -0.003188
6.19408 0.00000 1.89353 -0.052752 -0.000298 -0.001574
6.19408 0.00000 6.94843 -0.052752 0.000346 -0.001598
6.15803 3.56576 4.42750 0.052955 0.000383 -0.003192
6.15803 1.78289 9.48240 0.052954 -0.000371 -0.003189
7.73811 2.67433 1.89353 -0.052752 -0.000294 -0.001615
7.73811 2.67433 6.94843 -0.052752 0.000347 -0.001592
7.70205 6.24009 4.42750 0.052953 0.000376 -0.003191
7.70205 9.80586 9.48240 0.052953 -0.000374 -0.003196
6.19408 5.34865 1.89353 -0.052752 -0.000348 -0.001596
6.19408 5.34865 6.94843 -0.052752 0.000344 -0.001594
6.15803 8.91441 4.42750 0.052954 0.000396 -0.003188
6.15803 7.13154 9.48240 0.052954 -0.000374 -0.003191
7.73811 8.02298 1.89353 -0.052751 -0.000347 -0.001595
7.73811 8.02298 6.94843 -0.052752 0.000344 -0.001596
10.79010 0.89144 4.42750 0.052987 0.000257 -0.003187
10.79010 4.45721 9.48240 0.052987 -0.000362 -0.003183
9.28213 0.00000 1.89353 -0.052753 -0.000299 -0.001574
9.28213 0.00000 6.94843 -0.052753 0.000346 -0.001598
9.24608 3.56576 4.42750 0.052957 0.000384 -0.003193
9.24608 1.78289 9.48240 0.052957 -0.000372 -0.003189
10.82616 2.67433 1.89353 -0.052733 -0.000290 -0.001610
10.82616 2.67433 6.94843 -0.052733 0.000343 -0.001587
10.79010 6.24009 4.42750 0.052987 0.000364 -0.003186
10.79010 9.80586 9.48240 0.052987 -0.000361 -0.003191
9.28213 5.34865 1.89353 -0.052753 -0.000348 -0.001596
9.28213 5.34865 6.94843 -0.052753 0.000344 -0.001594
9.24608 8.91441 4.42750 0.052957 0.000397 -0.003188
9.24608 7.13154 9.48240 0.052957 -0.000375 -0.003192
10.82616 8.02298 1.89353 -0.052733 -0.000343 -0.001591
10.82616 8.02298 6.94843 -0.052733 0.000341 -0.001591
-----------------------------------------------------------------------------------
total drift: -0.001235 -0.000001 0.005896
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -964.14050557 eV
energy without entropy= -964.14050557 energy(sigma->0) = -964.14050557
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.3099: real time 0.3100
--------------------------------------------------------------------------------------------------------
stress matrix after NEB project (eV)
0.31437 0.00000 -0.13216
0.00000 0.63606 -0.00001
-0.13216 -0.00001 0.33750
FORCES: max atom, RMS 0.137020 0.103758
FORCE total and by dimension 1.173890 0.136989
Stress total and by dimension 0.807614 0.636061
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
HAMIL1: cpu time 568.0704: real time 568.7319
LRDIAG: cpu time 8.4807: real time 8.4826
LRDIIS: cpu time 109.3226: real time 109.3874
--------------------------------------------
LOOP: cpu time 685.8739: real time 686.6019
free energy TOTEN = -2666.55951524 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
HAMIL1: cpu time 584.3531: real time 585.1871
LRDIAG: cpu time 9.0637: real time 9.0637
LRDIIS: cpu time 64.3542: real time 64.3810
--------------------------------------------
LOOP: cpu time 657.7709: real time 658.6317
free energy TOTEN = -1861.24823187 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
HAMIL1: cpu time 603.0724: real time 603.9406
LRDIAG: cpu time 7.2345: real time 7.2358
LRDIIS: cpu time 67.3538: real time 67.4109
--------------------------------------------
LOOP: cpu time 677.6608: real time 678.5874
free energy TOTEN = -1865.30956494 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
LRDIAG: cpu time 7.3158: real time 7.3217
LRDIIS: cpu time 73.9363: real time 74.0258
--------------------------------------------
LOOP: cpu time 81.2521: real time 81.3474
free energy TOTEN = -1865.51455883 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
LRDIAG: cpu time 7.2228: real time 7.2294
LRDIIS: cpu time 75.8197: real time 75.9204
--------------------------------------------
LOOP: cpu time 83.0427: real time 83.1500
free energy TOTEN = -1865.52377771 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
LRDIAG: cpu time 7.3658: real time 7.3664
LRDIIS: cpu time 81.3048: real time 81.4198
--------------------------------------------
LOOP: cpu time 88.6705: real time 88.7861
free energy TOTEN = -1865.52411481 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
LRDIAG: cpu time 7.4727: real time 7.5156
LRDIIS: cpu time 87.3691: real time 87.4486
--------------------------------------------
LOOP: cpu time 94.8419: real time 94.9643
free energy TOTEN = -1865.52389574 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
LRDIAG: cpu time 7.6265: real time 7.6285
LRDIIS: cpu time 91.3129: real time 91.3714
--------------------------------------------
LOOP: cpu time 98.9392: real time 98.9998
free energy TOTEN = -1865.52329200 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
LRDIAG: cpu time 7.1234: real time 7.1258
LRDIIS: cpu time 93.8906: real time 93.9550
--------------------------------------------
LOOP: cpu time 101.0141: real time 101.0809
free energy TOTEN = -1865.52373127 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
HAMIL1: cpu time 840.2989: real time 845.2955
LRDIAG: cpu time 8.6374: real time 8.7063
LRDIIS: cpu time 112.6682: real time 112.8374
--------------------------------------------
LOOP: cpu time 961.6045: real time 966.8393
free energy TOTEN = -2799.83204378 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
HAMIL1: cpu time 594.5730: real time 595.7625
LRDIAG: cpu time 7.9253: real time 7.9291
LRDIIS: cpu time 63.2442: real time 63.2971
--------------------------------------------
LOOP: cpu time 665.7427: real time 666.9889
free energy TOTEN = -1862.79090622 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
HAMIL1: cpu time 523.3313: real time 524.0734
LRDIAG: cpu time 6.1295: real time 6.1330
LRDIIS: cpu time 64.2284: real time 64.2819
--------------------------------------------
LOOP: cpu time 593.6889: real time 594.4880
free energy TOTEN = -1866.86358372 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
LRDIAG: cpu time 6.1940: real time 6.1964
LRDIIS: cpu time 69.7601: real time 69.8411
--------------------------------------------
LOOP: cpu time 75.9542: real time 76.0376
free energy TOTEN = -1867.01895367 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
LRDIAG: cpu time 7.3215: real time 7.3514
LRDIIS: cpu time 75.0952: real time 75.1605
--------------------------------------------
LOOP: cpu time 82.4167: real time 82.5119
free energy TOTEN = -1867.01796886 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
LRDIAG: cpu time 7.2246: real time 7.2292
LRDIIS: cpu time 81.6657: real time 81.7613
--------------------------------------------
LOOP: cpu time 88.8904: real time 88.9906
free energy TOTEN = -1867.03559428 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
LRDIAG: cpu time 7.2470: real time 7.2493
LRDIIS: cpu time 87.5556: real time 87.6451
--------------------------------------------
LOOP: cpu time 94.8026: real time 94.8945
free energy TOTEN = -1867.02877550 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
LRDIAG: cpu time 7.2396: real time 7.2444
LRDIIS: cpu time 91.9697: real time 92.0813
--------------------------------------------
LOOP: cpu time 99.2093: real time 99.3257
free energy TOTEN = -1867.02745315 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
LRDIAG: cpu time 7.4296: real time 7.4387
LRDIIS: cpu time 95.6113: real time 95.7002
--------------------------------------------
LOOP: cpu time 103.0408: real time 103.1388
free energy TOTEN = -1867.01959341 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
HAMIL1: cpu time 600.2234: real time 601.3670
LRDIAG: cpu time 8.9313: real time 8.9364
LRDIIS: cpu time 112.4647: real time 112.5960
--------------------------------------------
LOOP: cpu time 721.6196: real time 722.8995
free energy TOTEN = -2794.76064385 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
HAMIL1: cpu time 601.3748: real time 602.5725
LRDIAG: cpu time 9.2746: real time 9.2863
LRDIIS: cpu time 64.9119: real time 64.9982
--------------------------------------------
LOOP: cpu time 675.5614: real time 676.8570
free energy TOTEN = -1861.46010486 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
HAMIL1: cpu time 584.9040: real time 585.8206
LRDIAG: cpu time 7.8501: real time 7.8529
LRDIIS: cpu time 66.4506: real time 66.5341
--------------------------------------------
LOOP: cpu time 659.2048: real time 660.2076
free energy TOTEN = -1864.96812904 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
LRDIAG: cpu time 6.7041: real time 6.7090
LRDIIS: cpu time 73.2928: real time 73.3937
--------------------------------------------
LOOP: cpu time 79.9970: real time 80.1027
free energy TOTEN = -1865.02219111 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
LRDIAG: cpu time 7.9076: real time 7.9123
LRDIIS: cpu time 75.8225: real time 75.9026
--------------------------------------------
LOOP: cpu time 83.7301: real time 83.8149
free energy TOTEN = -1865.03286238 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
LRDIAG: cpu time 7.5639: real time 7.5681
LRDIIS: cpu time 79.8401: real time 79.9320
--------------------------------------------
LOOP: cpu time 87.4040: real time 87.4999
free energy TOTEN = -1865.03723974 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
LRDIAG: cpu time 7.1683: real time 7.1697
LRDIIS: cpu time 85.1206: real time 85.1832
--------------------------------------------
LOOP: cpu time 92.2891: real time 92.3532
free energy TOTEN = -1865.04118380 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
LRDIAG: cpu time 7.5862: real time 7.5841
LRDIIS: cpu time 88.7161: real time 88.7767
--------------------------------------------
LOOP: cpu time 96.3022: real time 96.3606
free energy TOTEN = -1865.04215670 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
LRDIAG: cpu time 6.9075: real time 6.9102
LRDIIS: cpu time 92.2864: real time 92.3877
--------------------------------------------
LOOP: cpu time 99.1940: real time 99.2980
free energy TOTEN = -1865.04281228 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 4.6679: real time 4.6739
HAMIL1: cpu time 25.0541: real time 25.0736
LRDIAG: cpu time 7.1994: real time 7.2031
LRDIIS: cpu time 79.8418: real time 79.9029
LRDIAG: cpu time 8.9361: real time 8.9359
--------------------------------------------
LOOP: cpu time 125.6996: real time 125.7898
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 = -22.49149187
---------------------------------------------------
free energy TOTEN = -22.49149187 eV
energy without entropy = -22.49149187
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 5.2867: real time 5.2936
HAMIL1: cpu time 26.5324: real time 26.5566
LRDIAG: cpu time 7.1978: real time 7.2024
LRDIIS: cpu time 71.1817: real time 71.3369
LRDIAG: cpu time 8.4611: real time 8.4871
--------------------------------------------
LOOP: cpu time 118.6602: real time 118.8769
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 = -23.08477343
---------------------------------------------------
free energy TOTEN = -23.08477343 eV
energy without entropy = -23.08477343
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 5.0245: real time 5.0311
HAMIL1: cpu time 26.5481: real time 26.5582
LRDIAG: cpu time 6.7695: real time 6.7716
LRDIIS: cpu time 69.8355: real time 69.8993
LRDIAG: cpu time 7.1794: real time 7.1857
--------------------------------------------
LOOP: cpu time 115.3573: real time 115.4462
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 = -23.09401893
---------------------------------------------------
free energy TOTEN = -23.09401893 eV
energy without entropy = -23.09401893
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 5.3364: real time 5.3457
HAMIL1: cpu time 26.4875: real time 26.5200
LRDIAG: cpu time 7.2301: real time 7.2377
LRDIIS: cpu time 70.9499: real time 70.9992
LRDIAG: cpu time 7.1888: real time 7.1917
--------------------------------------------
LOOP: cpu time 117.1932: real time 117.2948
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 = -23.09442035
---------------------------------------------------
free energy TOTEN = -23.09442035 eV
energy without entropy = -23.09442035
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 5.2743: real time 5.2782
HAMIL1: cpu time 26.6739: real time 26.6796
LRDIAG: cpu time 7.1166: real time 7.1191
LRDIIS: cpu time 73.0808: real time 73.1309
LRDIAG: cpu time 7.2251: real time 7.2254
--------------------------------------------
LOOP: cpu time 119.3709: real time 119.4334
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 = -23.09444885
---------------------------------------------------
free energy TOTEN = -23.09444885 eV
energy without entropy = -23.09444885
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 4.4839: real time 4.4883
HAMIL1: cpu time 26.0914: real time 26.1094
LRDIAG: cpu time 7.4606: real time 7.4677
LRDIIS: cpu time 76.6476: real time 76.7283
LRDIAG: cpu time 7.2220: real time 7.2272
--------------------------------------------
LOOP: cpu time 121.9058: real time 122.0212
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 = -23.09445055
---------------------------------------------------
free energy TOTEN = -23.09445055 eV
energy without entropy = -23.09445055
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 4.4780: real time 4.4860
HAMIL1: cpu time 26.0628: real time 26.0892
LRDIAG: cpu time 8.0786: real time 8.0872
LRDIIS: cpu time 79.0413: real time 79.1012
LRDIAG: cpu time 7.6066: real time 7.6110
--------------------------------------------
LOOP: cpu time 125.2675: real time 125.3748
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 = -23.09445221
---------------------------------------------------
free energy TOTEN = -23.09445221 eV
energy without entropy = -23.09445221
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 4.4859: real time 4.4941
HAMIL1: cpu time 25.6728: real time 25.6984
LRDIAG: cpu time 7.0677: real time 7.0710
LRDIIS: cpu time 79.6002: real time 79.6635
LRDIAG: cpu time 7.1863: real time 7.1889
--------------------------------------------
LOOP: cpu time 124.0133: real time 124.1161
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 = -23.09445330
---------------------------------------------------
free energy TOTEN = -23.09445330 eV
energy without entropy = -23.09445330
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 46.188 -0.001 -0.059
dielectric tensor component 1 : 7.256 -0.000 -0.008
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 4.5539: real time 4.5639
HAMIL1: cpu time 26.1132: real time 26.1387
LRDIAG: cpu time 7.4149: real time 7.4206
LRDIIS: cpu time 81.1791: real time 81.2429
LRDIAG: cpu time 9.6503: real time 9.6498
--------------------------------------------
LOOP: cpu time 128.9116: real time 129.0161
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 = -22.47733048
---------------------------------------------------
free energy TOTEN = -22.47733048 eV
energy without entropy = -22.47733048
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 4.4096: real time 4.4159
HAMIL1: cpu time 26.6933: real time 26.7047
LRDIAG: cpu time 8.2859: real time 8.2857
LRDIIS: cpu time 69.2738: real time 69.3034
LRDIAG: cpu time 9.0636: real time 9.0663
--------------------------------------------
LOOP: cpu time 117.7262: real time 117.7761
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 = -23.06179362
---------------------------------------------------
free energy TOTEN = -23.06179362 eV
energy without entropy = -23.06179362
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 3.6539: real time 3.6582
HAMIL1: cpu time 26.4344: real time 26.4597
LRDIAG: cpu time 9.1987: real time 9.2040
LRDIIS: cpu time 70.6522: real time 70.7231
LRDIAG: cpu time 7.6891: real time 7.6925
--------------------------------------------
LOOP: cpu time 117.6284: real time 117.7377
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 = -23.07086679
---------------------------------------------------
free energy TOTEN = -23.07086679 eV
energy without entropy = -23.07086679
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 4.5982: real time 4.6048
HAMIL1: cpu time 26.4511: real time 26.4797
LRDIAG: cpu time 7.4186: real time 7.4246
LRDIIS: cpu time 71.5340: real time 71.5973
LRDIAG: cpu time 7.1782: real time 7.1795
--------------------------------------------
LOOP: cpu time 117.1803: real time 117.2860
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 = -23.07126463
---------------------------------------------------
free energy TOTEN = -23.07126463 eV
energy without entropy = -23.07126463
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 4.5833: real time 4.5915
HAMIL1: cpu time 26.7713: real time 26.7872
LRDIAG: cpu time 7.1691: real time 7.1741
LRDIIS: cpu time 72.8241: real time 72.8994
LRDIAG: cpu time 6.3854: real time 6.3843
--------------------------------------------
LOOP: cpu time 117.7336: real time 117.8368
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 = -23.07129202
---------------------------------------------------
free energy TOTEN = -23.07129202 eV
energy without entropy = -23.07129202
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 5.0634: real time 5.0700
HAMIL1: cpu time 26.3249: real time 26.3535
LRDIAG: cpu time 7.8158: real time 7.8199
LRDIIS: cpu time 76.7688: real time 76.8252
LRDIAG: cpu time 7.6258: real time 7.6295
--------------------------------------------
LOOP: cpu time 123.5990: real time 123.6984
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 = -23.07129400
---------------------------------------------------
free energy TOTEN = -23.07129400 eV
energy without entropy = -23.07129400
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 4.9712: real time 4.9802
HAMIL1: cpu time 26.1535: real time 26.1765
LRDIAG: cpu time 6.4996: real time 6.5028
LRDIIS: cpu time 80.2616: real time 80.3682
LRDIAG: cpu time 6.8319: real time 6.8335
--------------------------------------------
LOOP: cpu time 124.7182: real time 124.8617
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 = -23.07129647
---------------------------------------------------
free energy TOTEN = -23.07129647 eV
energy without entropy = -23.07129647
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 5.4562: real time 5.4619
HAMIL1: cpu time 26.4386: real time 26.4686
LRDIAG: cpu time 7.8353: real time 7.8463
LRDIIS: cpu time 81.6845: real time 81.7845
LRDIAG: cpu time 7.3895: real time 7.3915
--------------------------------------------
LOOP: cpu time 128.8043: real time 128.9531
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 = -23.07129797
---------------------------------------------------
free energy TOTEN = -23.07129797 eV
energy without entropy = -23.07129797
----------------------------------------- Iteration 2( 9) ---------------------------------------
POT+DIJ: cpu time 4.9012: real time 4.9120
HAMIL1: cpu time 25.7565: real time 25.7759
LRDIAG: cpu time 7.8765: real time 7.8851
LRDIIS: cpu time 82.3879: real time 82.4969
LRDIAG: cpu time 6.7929: real time 6.7949
--------------------------------------------
LOOP: cpu time 127.7153: real time 127.8651
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 = -23.07129846
---------------------------------------------------
free energy TOTEN = -23.07129846 eV
energy without entropy = -23.07129846
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : -0.001 46.140 -0.000
dielectric tensor component 2 : -0.000 7.250 -0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 4.0081: real time 4.0142
HAMIL1: cpu time 24.9607: real time 24.9775
LRDIAG: cpu time 6.2589: real time 6.2629
LRDIIS: cpu time 80.4910: real time 80.5678
LRDIAG: cpu time 7.6560: real time 7.6585
--------------------------------------------
LOOP: cpu time 123.3750: real time 123.4811
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 = -23.43342949
---------------------------------------------------
free energy TOTEN = -23.43342949 eV
energy without entropy = -23.43342949
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 3.6719: real time 3.6762
HAMIL1: cpu time 25.4948: real time 25.5217
LRDIAG: cpu time 6.8423: real time 6.8485
LRDIIS: cpu time 68.1261: real time 68.1846
LRDIAG: cpu time 9.2171: real time 9.2202
--------------------------------------------
LOOP: cpu time 113.3527: real time 113.4515
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 = -24.15509981
---------------------------------------------------
free energy TOTEN = -24.15509981 eV
energy without entropy = -24.15509981
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 4.8614: real time 4.8659
HAMIL1: cpu time 26.1142: real time 26.1369
LRDIAG: cpu time 7.6981: real time 7.7016
LRDIIS: cpu time 70.6555: real time 70.7057
LRDIAG: cpu time 7.3693: real time 7.3751
--------------------------------------------
LOOP: cpu time 116.6989: real time 116.7854
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 = -24.16604168
---------------------------------------------------
free energy TOTEN = -24.16604168 eV
energy without entropy = -24.16604168
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 4.8573: real time 4.8662
HAMIL1: cpu time 26.4443: real time 26.4674
LRDIAG: cpu time 7.3679: real time 7.3687
LRDIIS: cpu time 72.4481: real time 72.5071
LRDIAG: cpu time 8.0047: real time 8.0146
--------------------------------------------
LOOP: cpu time 119.1226: real time 119.2241
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 = -24.16645598
---------------------------------------------------
free energy TOTEN = -24.16645598 eV
energy without entropy = -24.16645598
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 4.9178: real time 4.9255
HAMIL1: cpu time 25.9569: real time 25.9728
LRDIAG: cpu time 7.3202: real time 7.3220
LRDIIS: cpu time 72.8338: real time 72.9088
LRDIAG: cpu time 6.9129: real time 6.9165
--------------------------------------------
LOOP: cpu time 117.9418: real time 118.0458
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 = -24.16648514
---------------------------------------------------
free energy TOTEN = -24.16648514 eV
energy without entropy = -24.16648514
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 4.2445: real time 4.2505
HAMIL1: cpu time 25.6274: real time 25.6534
LRDIAG: cpu time 7.0807: real time 7.0864
LRDIIS: cpu time 75.4735: real time 75.5480
LRDIAG: cpu time 7.4222: real time 7.4267
--------------------------------------------
LOOP: cpu time 119.8484: real time 119.9652
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 = -24.16648667
---------------------------------------------------
free energy TOTEN = -24.16648667 eV
energy without entropy = -24.16648667
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 4.0805: real time 4.0875
HAMIL1: cpu time 25.6834: real time 25.6965
LRDIAG: cpu time 6.5881: real time 6.5922
LRDIIS: cpu time 79.0294: real time 79.0995
LRDIAG: cpu time 7.6998: real time 7.7015
--------------------------------------------
LOOP: cpu time 123.0814: real time 123.1773
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 = -24.16648870
---------------------------------------------------
free energy TOTEN = -24.16648870 eV
energy without entropy = -24.16648870
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 3.9614: real time 3.9684
HAMIL1: cpu time 26.0474: real time 26.0769
LRDIAG: cpu time 7.4401: real time 7.4474
LRDIIS: cpu time 80.1016: real time 80.1813
LRDIAG: cpu time 7.5967: real time 7.5974
--------------------------------------------
LOOP: cpu time 125.1476: real time 125.2717
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 = -24.16648991
---------------------------------------------------
free energy TOTEN = -24.16648991 eV
energy without entropy = -24.16648991
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.059 -0.000 48.331
dielectric tensor component 3 : -0.008 -0.000 7.547
--------------------------------------------------------------------------------------------------------
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
------------------------------------------------------
7.256492 -0.000084 -0.007931
-0.000082 7.250047 -0.000035
-0.007934 -0.000014 7.546809
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
POT+DIJ: cpu time 4.2146: real time 4.2232
HAMIL1: cpu time 25.3374: real time 25.3486
LRDIAG: cpu time 7.4486: real time 7.4528
LRDIIS: cpu time 80.1489: real time 80.2086
LRDIAG: cpu time 8.5317: real time 8.5353
--------------------------------------------
LOOP: cpu time 125.6815: real time 125.7688
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 = -22.49149187
---------------------------------------------------
free energy TOTEN = -22.49149187 eV
energy without entropy = -22.49149187
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 4.2418: real time 4.2492
HAMIL1: cpu time 26.4734: real time 26.4898
LRDIAG: cpu time 8.3003: real time 8.3090
LRDIIS: cpu time 69.3486: real time 69.4341
LRDIAG: cpu time 9.8056: real time 9.8064
MIXING: cpu time 0.0327: real time 0.0327
--------------------------------------------
LOOP: cpu time 124.1804: real time 124.2999
Broyden mixing:
rms(total) = 0.69616E+00 rms(broyden)= 0.69605E+00
rms(prec ) = 0.82068E+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 = -23.08477343
---------------------------------------------------
free energy TOTEN = -23.08477343 eV
energy without entropy = -23.08477343
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 4.2163: real time 4.2221
HAMIL1: cpu time 27.2142: real time 27.2299
LRDIAG: cpu time 9.5190: real time 9.5387
LRDIIS: cpu time 70.7710: real time 70.8307
LRDIAG: cpu time 8.7978: real time 8.8013
MIXING: cpu time 0.0596: real time 0.0597
--------------------------------------------
LOOP: cpu time 127.2303: real time 127.3404
Broyden mixing:
rms(total) = 0.41107E+00 rms(broyden)= 0.41107E+00
rms(prec ) = 0.47830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3577
2.3577
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43877352
-V(xc)+E(xc) XCENC = 0.25252400
PAW double counting = 1.95383325 -1.95167492
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.24963133
---------------------------------------------------
free energy TOTEN = -22.43372252 eV
energy without entropy = -22.43372252
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 4.9756: real time 4.9819
HAMIL1: cpu time 26.3833: real time 26.4032
LRDIAG: cpu time 7.5650: real time 7.5684
LRDIIS: cpu time 70.3741: real time 70.4389
LRDIAG: cpu time 7.5047: real time 7.5092
MIXING: cpu time 0.0899: real time 0.0914
--------------------------------------------
LOOP: cpu time 123.9232: real time 124.0463
Broyden mixing:
rms(total) = 0.64244E-01 rms(broyden)= 0.64242E-01
rms(prec ) = 0.72990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2123
2.0465 2.3781
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.32999662
-V(xc)+E(xc) XCENC = 1.41687519
PAW double counting = 10.45705833 -10.44374483
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.44257715
---------------------------------------------------
free energy TOTEN = -22.34238509 eV
energy without entropy = -22.34238509
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 5.0600: real time 5.0684
HAMIL1: cpu time 25.7400: real time 25.7642
LRDIAG: cpu time 8.0143: real time 8.0203
LRDIIS: cpu time 71.8122: real time 71.8941
LRDIAG: cpu time 7.2344: real time 7.2387
MIXING: cpu time 0.0620: real time 0.0623
--------------------------------------------
LOOP: cpu time 124.2995: real time 124.4294
Broyden mixing:
rms(total) = 0.79977E-02 rms(broyden)= 0.79966E-02
rms(prec ) = 0.87630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0176
1.4856 2.4709 2.0962
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40669646
-V(xc)+E(xc) XCENC = 1.54805837
PAW double counting = 10.39173479 -10.37626231
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53507860
---------------------------------------------------
free energy TOTEN = -22.37824421 eV
energy without entropy = -22.37824421
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 4.5545: real time 4.5626
HAMIL1: cpu time 26.4192: real time 26.4433
LRDIAG: cpu time 7.6279: real time 7.6365
LRDIIS: cpu time 72.9991: real time 73.0715
LRDIAG: cpu time 7.6798: real time 7.6786
MIXING: cpu time 0.0660: real time 0.0662
--------------------------------------------
LOOP: cpu time 126.0138: real time 126.1288
Broyden mixing:
rms(total) = 0.37001E-02 rms(broyden)= 0.36998E-02
rms(prec ) = 0.39733E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0511
1.0477 1.8325 2.7879 2.5364
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41976821
-V(xc)+E(xc) XCENC = 1.56267570
PAW double counting = 10.18755150 -10.17210474
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54190373
---------------------------------------------------
free energy TOTEN = -22.38354948 eV
energy without entropy = -22.38354948
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 5.4879: real time 5.4926
HAMIL1: cpu time 25.2877: real time 25.3253
LRDIAG: cpu time 7.9511: real time 7.9613
LRDIIS: cpu time 73.7949: real time 73.9250
LRDIAG: cpu time 7.5758: real time 7.5785
MIXING: cpu time 0.0951: real time 0.0951
--------------------------------------------
LOOP: cpu time 127.3068: real time 127.4995
Broyden mixing:
rms(total) = 0.71295E-03 rms(broyden)= 0.71279E-03
rms(prec ) = 0.88515E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8884
2.7771 2.4043 2.0158 0.9721 1.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42263249
-V(xc)+E(xc) XCENC = 1.56829180
PAW double counting = 10.00866807 -9.99330547
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54761859
---------------------------------------------------
free energy TOTEN = -22.38659668 eV
energy without entropy = -22.38659668
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 4.6684: real time 4.6771
HAMIL1: cpu time 27.2858: real time 27.3158
LRDIAG: cpu time 7.6543: real time 7.6603
LRDIIS: cpu time 74.7583: real time 74.8142
LRDIAG: cpu time 7.3430: real time 7.3480
MIXING: cpu time 0.0543: real time 0.0544
--------------------------------------------
LOOP: cpu time 129.0531: real time 129.1658
Broyden mixing:
rms(total) = 0.26066E-03 rms(broyden)= 0.26062E-03
rms(prec ) = 0.31047E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7573
2.8790 2.4490 1.9501 1.4030 0.9315 0.9315
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42597757
-V(xc)+E(xc) XCENC = 1.56976971
PAW double counting = 10.01553843 -10.00017646
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54593182
---------------------------------------------------
free energy TOTEN = -22.38677770 eV
energy without entropy = -22.38677770
----------------------------------------- Iteration 1( 9) ---------------------------------------
POT+DIJ: cpu time 5.4025: real time 5.4110
HAMIL1: cpu time 27.3332: real time 27.3549
LRDIAG: cpu time 7.6778: real time 7.6817
LRDIIS: cpu time 77.1161: real time 77.1817
LRDIAG: cpu time 7.6376: real time 7.6436
MIXING: cpu time 0.0541: real time 0.0543
--------------------------------------------
LOOP: cpu time 130.8805: real time 130.9915
Broyden mixing:
rms(total) = 0.87685E-04 rms(broyden)= 0.87675E-04
rms(prec ) = 0.95789E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7905
2.8596 2.4508 2.1086 1.7993 1.3174 1.0715 0.9262
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42542596
-V(xc)+E(xc) XCENC = 1.56972749
PAW double counting = 10.01058992 -9.99522527
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54653757
---------------------------------------------------
free energy TOTEN = -22.38687139 eV
energy without entropy = -22.38687139
----------------------------------------- Iteration 1( 10) ---------------------------------------
POT+DIJ: cpu time 4.6367: real time 4.6457
HAMIL1: cpu time 27.4852: real time 27.5114
LRDIAG: cpu time 7.3756: real time 7.3820
LRDIIS: cpu time 83.4884: real time 83.5654
LRDIAG: cpu time 7.8484: real time 7.8497
MIXING: cpu time 0.0329: real time 0.0329
--------------------------------------------
LOOP: cpu time 137.2756: real time 137.3976
Broyden mixing:
rms(total) = 0.27253E-04 rms(broyden)= 0.27252E-04
rms(prec ) = 0.31985E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7538
2.9192 2.4897 2.3720 1.9765 1.1648 1.1648 0.9716 0.9716
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42538944
-V(xc)+E(xc) XCENC = 1.56971784
PAW double counting = 10.01327608 -9.99790756
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54658005
---------------------------------------------------
free energy TOTEN = -22.38688313 eV
energy without entropy = -22.38688313
----------------------------------------- Iteration 1( 11) ---------------------------------------
POT+DIJ: cpu time 5.3824: real time 5.3908
HAMIL1: cpu time 26.3136: real time 26.3368
LRDIAG: cpu time 7.8219: real time 7.8271
LRDIIS: cpu time 87.9383: real time 88.0357
LRDIAG: cpu time 8.3278: real time 8.3309
MIXING: cpu time 0.1122: real time 0.1121
--------------------------------------------
LOOP: cpu time 142.9621: real time 143.1011
Broyden mixing:
rms(total) = 0.11002E-04 rms(broyden)= 0.10999E-04
rms(prec ) = 0.13132E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7267
2.8905 2.6281 2.4506 1.9416 1.5771 1.0996 1.0996 0.9267 0.9267
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42535027
-V(xc)+E(xc) XCENC = 1.56972480
PAW double counting = 10.01379136 -9.99842155
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54663587
---------------------------------------------------
free energy TOTEN = -22.38689153 eV
energy without entropy = -22.38689153
----------------------------------------- Iteration 1( 12) ---------------------------------------
POT+DIJ: cpu time 4.5533: real time 4.5575
HAMIL1: cpu time 28.1068: real time 28.1207
LRDIAG: cpu time 7.5770: real time 7.5833
LRDIIS: cpu time 90.4725: real time 90.5421
LRDIAG: cpu time 7.1407: real time 7.1439
MIXING: cpu time 0.0327: real time 0.0328
--------------------------------------------
LOOP: cpu time 143.8450: real time 143.9445
Broyden mixing:
rms(total) = 0.33930E-05 rms(broyden)= 0.33920E-05
rms(prec ) = 0.39388E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7077
2.9197 2.6795 2.4432 2.0636 1.8141 1.3197 1.0807 0.9670 0.8949 0.8949
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42535875
-V(xc)+E(xc) XCENC = 1.56972386
PAW double counting = 10.01398574 -9.99861602
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54662607
---------------------------------------------------
free energy TOTEN = -22.38689124 eV
energy without entropy = -22.38689124
----------------------------------------- Iteration 1( 13) ---------------------------------------
POT+DIJ: cpu time 6.0845: real time 6.0885
HAMIL1: cpu time 27.2004: real time 27.2176
LRDIAG: cpu time 7.5236: real time 7.5293
LRDIIS: cpu time 94.3665: real time 94.4384
LRDIAG: cpu time 7.8523: real time 7.8517
MIXING: cpu time 0.0716: real time 0.0718
--------------------------------------------
LOOP: cpu time 149.2204: real time 149.3201
Broyden mixing:
rms(total) = 0.22767E-05 rms(broyden)= 0.22762E-05
rms(prec ) = 0.28221E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6667
2.9305 2.7076 2.4370 2.1649 1.8949 1.2587 1.2587 0.9936 0.9936 0.9377
0.7566
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42535902
-V(xc)+E(xc) XCENC = 1.56972450
PAW double counting = 10.01405988 -9.99869017
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54662668
---------------------------------------------------
free energy TOTEN = -22.38689149 eV
energy without entropy = -22.38689149
----------------------------------------- Iteration 1( 14) ---------------------------------------
POT+DIJ: cpu time 4.0529: real time 4.0604
HAMIL1: cpu time 26.0332: real time 26.0469
LRDIAG: cpu time 8.2255: real time 8.2318
LRDIIS: cpu time 96.5917: real time 96.6397
LRDIAG: cpu time 6.9824: real time 6.9843
MIXING: cpu time 0.1026: real time 0.1027
--------------------------------------------
LOOP: cpu time 149.2741: real time 149.3524
Broyden mixing:
rms(total) = 0.51973E-06 rms(broyden)= 0.51922E-06
rms(prec ) = 0.58489E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6155
2.9279 2.7163 2.4340 2.1966 1.9066 1.3183 1.3183 1.0385 1.0385 0.9153
0.8517 0.7244
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42536145
-V(xc)+E(xc) XCENC = 1.56972487
PAW double counting = 10.01405685 -9.99868717
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54662455
---------------------------------------------------
free energy TOTEN = -22.38689145 eV
energy without entropy = -22.38689145
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 44.375 -0.001 -0.057
dielectric tensor component 1 : 7.011 -0.000 -0.008
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0439: real time 0.0440
FORNL : cpu time 33.9443: real time 33.9378
STRESS: cpu time 70.6157: real time 70.6774
FORCOR: cpu time 0.1399: real time 0.1398
OFIELD: cpu time 0.0046: real time 0.0045
FORLOC: cpu time 0.0404: real time 0.0401
FORNL : cpu time 35.8028: real time 35.7675
STRESS: cpu time 70.3594: real time 70.3699
FORCOR: cpu time 0.1373: real time 0.1374
OFIELD: cpu time 0.0119: real time 0.0119
FORNLD: cpu time 871.3369: real time 871.9614
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
0.17157 -0.00051 48.48584 ( -0.00458 0.00001 1.91130)
-0.00047 0.06619 -0.00032 ( 0.00001 -0.00402 0.00000)
48.48584 -0.00031 -0.12104 ( 1.91130 0.00000 -0.00064)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
0.00206 -0.00001 0.58152
-0.00001 0.00079 -0.00000
0.58152 -0.00000 -0.00145
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.56402 0.89144 2.52649 2.67009 -0.00232 -0.00950 ( 0.21284 4.00000)
1.56402 4.45721 7.58139 2.67019 0.00231 -0.00952 ( 0.21284 4.00000)
12.33224 0.00000 10.10826 2.67793 0.00786 0.00791 ( 0.21277 4.00000)
12.33224 0.00000 5.05336 2.67787 -0.00784 0.00782 ( 0.21277 4.00000)
0.02000 3.56576 2.52649 2.67012 -0.00229 -0.00949 ( 0.21284 4.00000)
0.02000 1.78289 7.58139 2.67016 0.00236 -0.00950 ( 0.21284 4.00000)
1.52406 2.67433 10.10826 2.67787 0.00789 0.00794 ( 0.21277 4.00000)
1.52406 2.67433 5.05336 2.67785 -0.00787 0.00790 ( 0.21277 4.00000)
1.56402 6.24009 2.52649 2.67012 -0.00225 -0.00947 ( 0.21284 4.00000)
1.56402 9.80586 7.58139 2.67009 0.00237 -0.00954 ( 0.21284 4.00000)
12.33224 5.34865 10.10826 2.67784 0.00787 0.00796 ( 0.21277 4.00000)
12.33224 5.34865 5.05336 2.67791 -0.00782 0.00789 ( 0.21277 4.00000)
0.02000 8.91441 2.52649 2.67012 -0.00230 -0.00947 ( 0.21284 4.00000)
0.02000 7.13154 7.58139 2.67011 0.00236 -0.00956 ( 0.21284 4.00000)
1.52406 8.02298 10.10826 2.67788 0.00789 0.00795 ( 0.21277 4.00000)
1.52406 8.02298 5.05336 2.67784 -0.00782 0.00786 ( 0.21277 4.00000)
4.65207 0.89144 2.52649 2.67006 -0.00225 -0.00950 ( 0.21284 4.00000)
4.65207 4.45721 7.58139 2.67019 0.00229 -0.00952 ( 0.21284 4.00000)
3.06809 0.00000 10.10826 2.67787 0.00790 0.00792 ( 0.21277 4.00000)
3.06809 0.00000 5.05336 2.67788 -0.00791 0.00786 ( 0.21277 4.00000)
3.10805 3.56576 2.52649 2.67018 -0.00226 -0.00946 ( 0.21284 4.00000)
3.10805 1.78289 7.58139 2.67021 0.00231 -0.00958 ( 0.21284 4.00000)
4.61211 2.67433 10.10826 2.67794 0.00791 0.00791 ( 0.21277 4.00000)
4.61211 2.67433 5.05336 2.67788 -0.00787 0.00786 ( 0.21277 4.00000)
4.65207 6.24009 2.52649 2.67009 -0.00229 -0.00953 ( 0.21284 4.00000)
4.65207 9.80586 7.58139 2.67003 0.00238 -0.00954 ( 0.21284 4.00000)
3.06809 5.34865 10.10826 2.67791 0.00788 0.00793 ( 0.21277 4.00000)
3.06809 5.34865 5.05336 2.67787 -0.00785 0.00787 ( 0.21277 4.00000)
3.10805 8.91441 2.52649 2.67018 -0.00230 -0.00950 ( 0.21284 4.00000)
3.10805 7.13154 7.58139 2.67014 0.00233 -0.00955 ( 0.21284 4.00000)
4.61211 8.02298 10.10826 2.67785 0.00787 0.00794 ( 0.21277 4.00000)
4.61211 8.02298 5.05336 2.67788 -0.00784 0.00786 ( 0.21277 4.00000)
7.74012 0.89144 2.52649 2.67009 -0.00227 -0.00947 ( 0.21284 4.00000)
7.74012 4.45721 7.58139 2.67020 0.00232 -0.00953 ( 0.21284 4.00000)
6.15614 0.00000 10.10826 2.67790 0.00789 0.00798 ( 0.21277 4.00000)
6.15614 0.00000 5.05336 2.67787 -0.00785 0.00785 ( 0.21277 4.00000)
6.19610 3.56576 2.52649 2.67011 -0.00227 -0.00945 ( 0.21284 4.00000)
6.19610 1.78289 7.58139 2.67017 0.00230 -0.00953 ( 0.21284 4.00000)
7.70016 2.67433 10.10826 2.67789 0.00789 0.00794 ( 0.21277 4.00000)
7.70016 2.67433 5.05336 2.67787 -0.00789 0.00786 ( 0.21277 4.00000)
7.74012 6.24009 2.52649 2.67009 -0.00227 -0.00952 ( 0.21284 4.00000)
7.74012 9.80586 7.58139 2.67008 0.00232 -0.00954 ( 0.21284 4.00000)
6.15614 5.34865 10.10826 2.67791 0.00788 0.00789 ( 0.21277 4.00000)
6.15614 5.34865 5.05336 2.67794 -0.00784 0.00785 ( 0.21277 4.00000)
6.19610 8.91441 2.52649 2.67009 -0.00228 -0.00950 ( 0.21284 4.00000)
6.19610 7.13154 7.58139 2.67008 0.00238 -0.00954 ( 0.21284 4.00000)
7.70016 8.02298 10.10826 2.67785 0.00785 0.00795 ( 0.21277 4.00000)
7.70016 8.02298 5.05336 2.67785 -0.00789 0.00789 ( 0.21277 4.00000)
10.82817 0.89144 2.52649 2.67011 -0.00229 -0.00950 ( 0.21284 4.00000)
10.82817 4.45721 7.58139 2.67019 0.00235 -0.00952 ( 0.21284 4.00000)
9.24419 0.00000 10.10826 2.67787 0.00791 0.00796 ( 0.21277 4.00000)
9.24419 0.00000 5.05336 2.67790 -0.00783 0.00787 ( 0.21277 4.00000)
9.28415 3.56576 2.52649 2.67014 -0.00232 -0.00949 ( 0.21284 4.00000)
9.28415 1.78289 7.58139 2.67016 0.00236 -0.00956 ( 0.21284 4.00000)
10.78821 2.67433 10.10826 2.67792 0.00786 0.00786 ( 0.21277 4.00000)
10.78821 2.67433 5.05336 2.67785 -0.00784 0.00785 ( 0.21277 4.00000)
10.82817 6.24009 2.52649 2.67013 -0.00230 -0.00951 ( 0.21284 4.00000)
10.82817 9.80586 7.58139 2.67005 0.00234 -0.00956 ( 0.21284 4.00000)
9.24419 5.34865 10.10826 2.67786 0.00788 0.00789 ( 0.21277 4.00000)
9.24419 5.34865 5.05336 2.67786 -0.00789 0.00789 ( 0.21277 4.00000)
9.28415 8.91441 2.52649 2.67011 -0.00230 -0.00952 ( 0.21284 4.00000)
9.28415 7.13154 7.58139 2.67015 0.00229 -0.00954 ( 0.21284 4.00000)
10.78821 8.02298 10.10826 2.67783 0.00791 0.00796 ( 0.21277 4.00000)
10.78821 8.02298 5.05336 2.67790 -0.00785 0.00787 ( 0.21277 4.00000)
1.52595 0.89144 4.42750 -2.69495 0.00531 -0.00399 ( -0.08972 4.00000)
1.52595 4.45721 9.48240 -2.69480 -0.00535 -0.00396 ( -0.08972 4.00000)
0.01798 0.00000 1.89353 -2.65000 -0.00087 0.00554 ( -0.08955 4.00000)
0.01798 0.00000 6.94843 -2.65014 0.00099 0.00563 ( -0.08955 4.00000)
12.33413 3.56576 4.42750 -2.69489 0.00534 -0.00404 ( -0.08972 4.00000)
12.33413 1.78289 9.48240 -2.69485 -0.00527 -0.00391 ( -0.08972 4.00000)
1.56201 2.67433 1.89353 -2.65005 -0.00088 0.00556 ( -0.08955 4.00000)
1.56201 2.67433 6.94843 -2.64983 0.00098 0.00559 ( -0.08955 4.00000)
1.52595 6.24009 4.42750 -2.69499 0.00529 -0.00397 ( -0.08972 4.00000)
1.52595 9.80586 9.48240 -2.69504 -0.00524 -0.00394 ( -0.08972 4.00000)
0.01798 5.34865 1.89353 -2.65003 -0.00076 0.00557 ( -0.08955 4.00000)
0.01798 5.34865 6.94843 -2.64974 0.00111 0.00559 ( -0.08955 4.00000)
12.33413 8.91441 4.42750 -2.69494 0.00535 -0.00397 ( -0.08972 4.00000)
12.33413 7.13154 9.48240 -2.69503 -0.00529 -0.00397 ( -0.08972 4.00000)
1.56201 8.02298 1.89353 -2.64998 -0.00082 0.00565 ( -0.08955 4.00000)
1.56201 8.02298 6.94843 -2.65022 0.00111 0.00548 ( -0.08955 4.00000)
4.61400 0.89144 4.42750 -2.69498 0.00536 -0.00403 ( -0.08972 4.00000)
4.61400 4.45721 9.48240 -2.69489 -0.00531 -0.00395 ( -0.08972 4.00000)
3.10603 0.00000 1.89353 -2.64998 -0.00075 0.00563 ( -0.08955 4.00000)
3.10603 0.00000 6.94843 -2.65010 0.00101 0.00565 ( -0.08955 4.00000)
3.06998 3.56576 4.42750 -2.69490 0.00537 -0.00394 ( -0.08972 4.00000)
3.06998 1.78289 9.48240 -2.69481 -0.00532 -0.00401 ( -0.08972 4.00000)
4.65006 2.67433 1.89353 -2.65000 -0.00083 0.00567 ( -0.08955 4.00000)
4.65006 2.67433 6.94843 -2.64967 0.00106 0.00560 ( -0.08955 4.00000)
4.61400 6.24009 4.42750 -2.69500 0.00537 -0.00402 ( -0.08972 4.00000)
4.61400 9.80586 9.48240 -2.69498 -0.00529 -0.00390 ( -0.08972 4.00000)
3.10603 5.34865 1.89353 -2.65000 -0.00091 0.00562 ( -0.08955 4.00000)
3.10603 5.34865 6.94843 -2.64974 0.00101 0.00554 ( -0.08955 4.00000)
3.06998 8.91441 4.42750 -2.69492 0.00539 -0.00404 ( -0.08972 4.00000)
3.06998 7.13154 9.48240 -2.69506 -0.00532 -0.00392 ( -0.08972 4.00000)
4.65006 8.02298 1.89353 -2.65005 -0.00088 0.00552 ( -0.08955 4.00000)
4.65006 8.02298 6.94843 -2.65018 0.00098 0.00563 ( -0.08955 4.00000)
7.70205 0.89144 4.42750 -2.69506 0.00537 -0.00400 ( -0.08972 4.00000)
7.70205 4.45721 9.48240 -2.69487 -0.00518 -0.00396 ( -0.08972 4.00000)
6.19408 0.00000 1.89353 -2.64997 -0.00086 0.00562 ( -0.08955 4.00000)
6.19408 0.00000 6.94843 -2.65023 0.00105 0.00563 ( -0.08955 4.00000)
6.15803 3.56576 4.42750 -2.69492 0.00533 -0.00404 ( -0.08972 4.00000)
6.15803 1.78289 9.48240 -2.69481 -0.00523 -0.00389 ( -0.08972 4.00000)
7.73811 2.67433 1.89353 -2.65000 -0.00090 0.00556 ( -0.08955 4.00000)
7.73811 2.67433 6.94843 -2.64970 0.00098 0.00566 ( -0.08955 4.00000)
7.70205 6.24009 4.42750 -2.69498 0.00532 -0.00392 ( -0.08972 4.00000)
7.70205 9.80586 9.48240 -2.69501 -0.00529 -0.00400 ( -0.08972 4.00000)
6.19408 5.34865 1.89353 -2.64999 -0.00079 0.00552 ( -0.08955 4.00000)
6.19408 5.34865 6.94843 -2.64970 0.00104 0.00552 ( -0.08955 4.00000)
6.15803 8.91441 4.42750 -2.69493 0.00530 -0.00395 ( -0.08972 4.00000)
6.15803 7.13154 9.48240 -2.69503 -0.00526 -0.00396 ( -0.08972 4.00000)
7.73811 8.02298 1.89353 -2.64990 -0.00083 0.00558 ( -0.08955 4.00000)
7.73811 8.02298 6.94843 -2.65022 0.00111 0.00548 ( -0.08955 4.00000)
10.79010 0.89144 4.42750 -2.69497 0.00533 -0.00402 ( -0.08972 4.00000)
10.79010 4.45721 9.48240 -2.69486 -0.00532 -0.00401 ( -0.08972 4.00000)
9.28213 0.00000 1.89353 -2.65002 -0.00080 0.00565 ( -0.08955 4.00000)
9.28213 0.00000 6.94843 -2.65010 0.00109 0.00549 ( -0.08955 4.00000)
9.24608 3.56576 4.42750 -2.69491 0.00533 -0.00394 ( -0.08972 4.00000)
9.24608 1.78289 9.48240 -2.69480 -0.00528 -0.00399 ( -0.08972 4.00000)
10.82616 2.67433 1.89353 -2.65007 -0.00081 0.00560 ( -0.08955 4.00000)
10.82616 2.67433 6.94843 -2.64963 0.00108 0.00551 ( -0.08955 4.00000)
10.79010 6.24009 4.42750 -2.69488 0.00536 -0.00401 ( -0.08972 4.00000)
10.79010 9.80586 9.48240 -2.69503 -0.00532 -0.00398 ( -0.08972 4.00000)
9.28213 5.34865 1.89353 -2.64997 -0.00090 0.00555 ( -0.08955 4.00000)
9.28213 5.34865 6.94843 -2.64979 0.00097 0.00553 ( -0.08955 4.00000)
9.24608 8.91441 4.42750 -2.69494 0.00536 -0.00406 ( -0.08972 4.00000)
9.24608 7.13154 9.48240 -2.69505 -0.00532 -0.00399 ( -0.08972 4.00000)
10.82616 8.02298 1.89353 -2.65000 -0.00078 0.00563 ( -0.08955 4.00000)
10.82616 8.02298 6.94843 -2.65019 0.00096 0.00564 ( -0.08955 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.09893 0.00522 -0.00043
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 4.6901: real time 4.6942
HAMIL1: cpu time 24.2948: real time 24.2906
LRDIAG: cpu time 7.9532: real time 7.9522
LRDIIS: cpu time 79.1166: real time 79.0989
LRDIAG: cpu time 9.1209: real time 9.1184
--------------------------------------------
LOOP: cpu time 125.1759: real time 125.1545
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 = -22.47733048
---------------------------------------------------
free energy TOTEN = -22.47733048 eV
energy without entropy = -22.47733048
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 4.6508: real time 4.6540
HAMIL1: cpu time 26.7125: real time 26.7024
LRDIAG: cpu time 7.7548: real time 7.7556
LRDIIS: cpu time 69.1225: real time 69.1358
LRDIAG: cpu time 9.5784: real time 9.5759
MIXING: cpu time 0.0830: real time 0.0831
--------------------------------------------
LOOP: cpu time 124.5970: real time 124.6007
Broyden mixing:
rms(total) = 0.69584E+00 rms(broyden)= 0.69553E+00
rms(prec ) = 0.82007E+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 = -23.06179362
---------------------------------------------------
free energy TOTEN = -23.06179362 eV
energy without entropy = -23.06179362
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 4.2851: real time 4.2884
HAMIL1: cpu time 26.1059: real time 26.0956
LRDIAG: cpu time 7.8404: real time 7.8373
LRDIIS: cpu time 70.7168: real time 70.7289
LRDIAG: cpu time 7.6512: real time 7.6504
MIXING: cpu time 0.0678: real time 0.0680
--------------------------------------------
LOOP: cpu time 123.3991: real time 123.4045
Broyden mixing:
rms(total) = 0.41079E+00 rms(broyden)= 0.41077E+00
rms(prec ) = 0.47800E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3589
2.3589
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43834147
-V(xc)+E(xc) XCENC = 0.25261459
PAW double counting = 1.95101616 -1.94885636
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.22761660
---------------------------------------------------
free energy TOTEN = -22.41118368 eV
energy without entropy = -22.41118368
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 4.8467: real time 4.9071
HAMIL1: cpu time 24.9955: real time 24.9888
LRDIAG: cpu time 8.1247: real time 8.1215
LRDIIS: cpu time 70.8255: real time 70.8378
LRDIAG: cpu time 6.6117: real time 6.6089
MIXING: cpu time 0.0539: real time 0.0540
--------------------------------------------
LOOP: cpu time 121.7754: real time 121.8362
Broyden mixing:
rms(total) = 0.64012E-01 rms(broyden)= 0.64006E-01
rms(prec ) = 0.72714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2191
2.0589 2.3793
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.32974815
-V(xc)+E(xc) XCENC = 1.41690347
PAW double counting = 10.44481772 -10.43148931
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.42111768
---------------------------------------------------
free energy TOTEN = -22.32063395 eV
energy without entropy = -22.32063395
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 4.4849: real time 4.4919
HAMIL1: cpu time 25.7411: real time 25.7445
LRDIAG: cpu time 7.4133: real time 7.4130
LRDIIS: cpu time 70.7858: real time 70.8047
LRDIAG: cpu time 7.2477: real time 7.2452
MIXING: cpu time 0.0701: real time 0.0701
--------------------------------------------
LOOP: cpu time 122.1132: real time 122.1408
Broyden mixing:
rms(total) = 0.76608E-02 rms(broyden)= 0.76590E-02
rms(prec ) = 0.83653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0146
1.4783 2.4671 2.0985
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40578458
-V(xc)+E(xc) XCENC = 1.54804201
PAW double counting = 10.34946723 -10.33398121
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51415942
---------------------------------------------------
free energy TOTEN = -22.35641596 eV
energy without entropy = -22.35641596
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 4.2651: real time 4.2722
HAMIL1: cpu time 25.5543: real time 25.5625
LRDIAG: cpu time 7.4021: real time 7.4011
LRDIIS: cpu time 72.7125: real time 72.7450
LRDIAG: cpu time 6.6506: real time 6.6497
MIXING: cpu time 0.0603: real time 0.0605
--------------------------------------------
LOOP: cpu time 122.9128: real time 122.9600
Broyden mixing:
rms(total) = 0.37227E-02 rms(broyden)= 0.37221E-02
rms(prec ) = 0.39991E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1074
1.0499 3.0081 1.8651 2.5066
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41804740
-V(xc)+E(xc) XCENC = 1.56158927
PAW double counting = 10.14526560 -10.12982380
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52043633
---------------------------------------------------
free energy TOTEN = -22.36145266 eV
energy without entropy = -22.36145266
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 4.2147: real time 4.2201
HAMIL1: cpu time 25.6033: real time 25.6093
LRDIAG: cpu time 7.3938: real time 7.3934
LRDIIS: cpu time 72.4436: real time 72.4949
LRDIAG: cpu time 7.1573: real time 7.1640
MIXING: cpu time 0.0610: real time 0.0612
--------------------------------------------
LOOP: cpu time 122.8661: real time 122.9405
Broyden mixing:
rms(total) = 0.74976E-03 rms(broyden)= 0.74952E-03
rms(prec ) = 0.88731E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8676
2.8271 2.4325 1.9788 0.9379 1.1615
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42147316
-V(xc)+E(xc) XCENC = 1.56802684
PAW double counting = 9.94408723 -9.92874203
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52678736
---------------------------------------------------
free energy TOTEN = -22.36488848 eV
energy without entropy = -22.36488848
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 4.1515: real time 4.1589
HAMIL1: cpu time 25.7087: real time 25.7388
LRDIAG: cpu time 7.3710: real time 7.3784
LRDIIS: cpu time 74.5226: real time 74.6161
LRDIAG: cpu time 6.9691: real time 6.9732
MIXING: cpu time 0.0511: real time 0.0513
--------------------------------------------
LOOP: cpu time 124.8178: real time 124.9674
Broyden mixing:
rms(total) = 0.21158E-03 rms(broyden)= 0.21146E-03
rms(prec ) = 0.24741E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8583
2.9024 2.4540 1.9201 1.9201 0.9767 0.9767
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42423052
-V(xc)+E(xc) XCENC = 1.56882183
PAW double counting = 9.96860505 -9.95325110
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52470635
---------------------------------------------------
free energy TOTEN = -22.36476110 eV
energy without entropy = -22.36476110
----------------------------------------- Iteration 2( 9) ---------------------------------------
POT+DIJ: cpu time 4.1437: real time 4.1525
HAMIL1: cpu time 25.6603: real time 25.6896
LRDIAG: cpu time 7.4024: real time 7.4111
LRDIIS: cpu time 76.6047: real time 76.6932
LRDIAG: cpu time 7.8865: real time 7.8918
MIXING: cpu time 0.0563: real time 0.0565
--------------------------------------------
LOOP: cpu time 128.5060: real time 128.6555
Broyden mixing:
rms(total) = 0.53544E-04 rms(broyden)= 0.53521E-04
rms(prec ) = 0.58139E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8223
2.8855 2.4978 2.3101 1.9114 1.1999 1.0234 0.9276
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42379399
-V(xc)+E(xc) XCENC = 1.56879228
PAW double counting = 9.96919709 -9.95383488
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52518989
---------------------------------------------------
free energy TOTEN = -22.36482941 eV
energy without entropy = -22.36482941
----------------------------------------- Iteration 2( 10) ---------------------------------------
POT+DIJ: cpu time 4.8564: real time 4.8649
HAMIL1: cpu time 27.1434: real time 27.1780
LRDIAG: cpu time 8.3847: real time 8.3949
LRDIIS: cpu time 83.2244: real time 83.3198
LRDIAG: cpu time 6.9878: real time 6.9931
MIXING: cpu time 0.0724: real time 0.0725
--------------------------------------------
LOOP: cpu time 137.3717: real time 137.5344
Broyden mixing:
rms(total) = 0.20014E-04 rms(broyden)= 0.20010E-04
rms(prec ) = 0.21703E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8174
2.9101 2.5686 2.4544 2.0078 1.6186 1.0546 0.9625 0.9625
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42379105
-V(xc)+E(xc) XCENC = 1.56876995
PAW double counting = 9.97036874 -9.95500564
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52517583
---------------------------------------------------
free energy TOTEN = -22.36483383 eV
energy without entropy = -22.36483383
----------------------------------------- Iteration 2( 11) ---------------------------------------
POT+DIJ: cpu time 5.0017: real time 5.0125
HAMIL1: cpu time 26.9661: real time 26.9832
LRDIAG: cpu time 8.1096: real time 8.1080
LRDIIS: cpu time 88.4905: real time 88.5477
LRDIAG: cpu time 7.3864: real time 7.3903
MIXING: cpu time 0.0566: real time 0.0568
--------------------------------------------
LOOP: cpu time 142.1837: real time 142.2810
Broyden mixing:
rms(total) = 0.81803E-05 rms(broyden)= 0.81792E-05
rms(prec ) = 0.97754E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7894
2.9164 2.7282 2.4471 2.0756 1.8992 1.1554 1.0429 0.9565 0.8833
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42377574
-V(xc)+E(xc) XCENC = 1.56877774
PAW double counting = 9.97134586 -9.95598154
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52520307
---------------------------------------------------
free energy TOTEN = -22.36483675 eV
energy without entropy = -22.36483675
----------------------------------------- Iteration 2( 12) ---------------------------------------
POT+DIJ: cpu time 4.4306: real time 4.4394
HAMIL1: cpu time 27.4315: real time 27.4414
LRDIAG: cpu time 7.5841: real time 7.5863
LRDIIS: cpu time 91.5480: real time 91.6412
LRDIAG: cpu time 7.6690: real time 7.6689
MIXING: cpu time 0.0618: real time 0.0620
--------------------------------------------
LOOP: cpu time 145.4662: real time 145.5849
Broyden mixing:
rms(total) = 0.14839E-05 rms(broyden)= 0.14826E-05
rms(prec ) = 0.16043E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7189
2.9223 2.7193 2.4422 2.1537 1.8926 1.1418 1.1418 0.9150 0.9150 0.9454
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42378320
-V(xc)+E(xc) XCENC = 1.56877693
PAW double counting = 9.97140005 -9.95603597
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52519474
---------------------------------------------------
free energy TOTEN = -22.36483692 eV
energy without entropy = -22.36483692
----------------------------------------- Iteration 2( 13) ---------------------------------------
POT+DIJ: cpu time 5.5887: real time 5.5939
HAMIL1: cpu time 27.2172: real time 27.2409
LRDIAG: cpu time 8.0970: real time 8.1051
LRDIIS: cpu time 94.1690: real time 94.2774
LRDIAG: cpu time 7.6150: real time 7.6206
MIXING: cpu time 0.1017: real time 0.1020
--------------------------------------------
LOOP: cpu time 149.2237: real time 149.3795
Broyden mixing:
rms(total) = 0.11956E-05 rms(broyden)= 0.11955E-05
rms(prec ) = 0.13923E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6572
2.9313 2.7014 2.4434 2.1936 1.8946 1.2538 1.2538 0.9674 0.9674 0.9479
0.6743
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42378333
-V(xc)+E(xc) XCENC = 1.56877714
PAW double counting = 9.97141403 -9.95605001
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52519504
---------------------------------------------------
free energy TOTEN = -22.36483721 eV
energy without entropy = -22.36483721
----------------------------------------- Iteration 2( 14) ---------------------------------------
POT+DIJ: cpu time 5.1511: real time 5.1595
HAMIL1: cpu time 26.7391: real time 26.7716
LRDIAG: cpu time 7.8461: real time 7.8561
LRDIIS: cpu time 96.6376: real time 96.7357
LRDIAG: cpu time 7.3899: real time 7.3903
MIXING: cpu time 0.0710: real time 0.0712
--------------------------------------------
LOOP: cpu time 150.1527: real time 150.3055
Broyden mixing:
rms(total) = 0.65090E-06 rms(broyden)= 0.65076E-06
rms(prec ) = 0.71665E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6041
2.9315 2.7215 2.4336 2.2415 1.8914 1.4942 1.2164 1.0006 1.0006 0.9477
0.7669 0.6028
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42378472
-V(xc)+E(xc) XCENC = 1.56877755
PAW double counting = 9.97141253 -9.95604852
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52519397
---------------------------------------------------
free energy TOTEN = -22.36483713 eV
energy without entropy = -22.36483713
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : -0.001 44.330 -0.000
dielectric tensor component 2 : -0.000 7.005 -0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0381: real time 0.0381
FORNL : cpu time 34.0539: real time 34.0538
STRESS: cpu time 70.3849: real time 70.4791
FORCOR: cpu time 0.1331: real time 0.1333
OFIELD: cpu time 0.0087: real time 0.0086
FORLOC: cpu time 0.0344: real time 0.0345
FORNL : cpu time 35.6398: real time 35.6442
STRESS: cpu time 70.6358: real time 70.7174
FORCOR: cpu time 0.1405: real time 0.1405
OFIELD: cpu time 0.0165: real time 0.0164
FORNLD: cpu time 880.9757: real time 882.5837
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
-0.00073 0.05388 -0.00065 ( 0.00000 -0.00054 -0.00000)
0.05390 0.00100 48.53522 ( -0.00054 -0.00001 1.91271)
-0.00065 48.53518 0.00040 ( -0.00000 1.91271 -0.00001)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
-0.00001 0.00065 -0.00001
0.00065 0.00001 0.58211
-0.00001 0.58211 0.00000
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.56402 0.89144 2.52649 -0.00227 2.67013 -0.00001 ( 0.21284 4.00000)
1.56402 4.45721 7.58139 0.00235 2.67016 0.00008 ( 0.21284 4.00000)
12.33224 0.00000 10.10826 0.00789 2.67768 -0.00034 ( 0.21277 4.00000)
12.33224 0.00000 5.05336 -0.00792 2.67775 0.00028 ( 0.21277 4.00000)
0.02000 3.56576 2.52649 -0.00224 2.67017 0.00003 ( 0.21284 4.00000)
0.02000 1.78289 7.58139 0.00239 2.67010 0.00003 ( 0.21284 4.00000)
1.52406 2.67433 10.10826 0.00792 2.67775 -0.00031 ( 0.21277 4.00000)
1.52406 2.67433 5.05336 -0.00790 2.67780 0.00027 ( 0.21277 4.00000)
1.56402 6.24009 2.52649 -0.00228 2.67014 0.00007 ( 0.21284 4.00000)
1.56402 9.80586 7.58139 0.00236 2.67017 -0.00004 ( 0.21284 4.00000)
12.33224 5.34865 10.10826 0.00793 2.67774 -0.00019 ( 0.21277 4.00000)
12.33224 5.34865 5.05336 -0.00790 2.67769 0.00027 ( 0.21277 4.00000)
0.02000 8.91441 2.52649 -0.00229 2.67004 0.00003 ( 0.21284 4.00000)
0.02000 7.13154 7.58139 0.00233 2.67013 -0.00000 ( 0.21284 4.00000)
1.52406 8.02298 10.10826 0.00789 2.67772 -0.00023 ( 0.21277 4.00000)
1.52406 8.02298 5.05336 -0.00786 2.67766 0.00025 ( 0.21277 4.00000)
4.65207 0.89144 2.52649 -0.00231 2.67014 -0.00002 ( 0.21284 4.00000)
4.65207 4.45721 7.58139 0.00233 2.67016 0.00007 ( 0.21284 4.00000)
3.06809 0.00000 10.10826 0.00790 2.67775 -0.00032 ( 0.21277 4.00000)
3.06809 0.00000 5.05336 -0.00790 2.67770 0.00025 ( 0.21277 4.00000)
3.10805 3.56576 2.52649 -0.00232 2.67014 0.00000 ( 0.21284 4.00000)
3.10805 1.78289 7.58139 0.00237 2.67013 0.00004 ( 0.21284 4.00000)
4.61211 2.67433 10.10826 0.00791 2.67775 -0.00029 ( 0.21277 4.00000)
4.61211 2.67433 5.05336 -0.00787 2.67777 0.00021 ( 0.21277 4.00000)
4.65207 6.24009 2.52649 -0.00230 2.67006 0.00006 ( 0.21284 4.00000)
4.65207 9.80586 7.58139 0.00237 2.67009 -0.00006 ( 0.21284 4.00000)
3.06809 5.34865 10.10826 0.00786 2.67769 -0.00026 ( 0.21277 4.00000)
3.06809 5.34865 5.05336 -0.00790 2.67775 0.00025 ( 0.21277 4.00000)
3.10805 8.91441 2.52649 -0.00226 2.67013 -0.00001 ( 0.21284 4.00000)
3.10805 7.13154 7.58139 0.00233 2.67016 -0.00004 ( 0.21284 4.00000)
4.61211 8.02298 10.10826 0.00788 2.67775 -0.00023 ( 0.21277 4.00000)
4.61211 8.02298 5.05336 -0.00785 2.67769 0.00031 ( 0.21277 4.00000)
7.74012 0.89144 2.52649 -0.00231 2.67015 -0.00001 ( 0.21284 4.00000)
7.74012 4.45721 7.58139 0.00230 2.67018 0.00008 ( 0.21284 4.00000)
6.15614 0.00000 10.10826 0.00789 2.67776 -0.00029 ( 0.21277 4.00000)
6.15614 0.00000 5.05336 -0.00789 2.67768 0.00025 ( 0.21277 4.00000)
6.19610 3.56576 2.52649 -0.00231 2.67015 0.00000 ( 0.21284 4.00000)
6.19610 1.78289 7.58139 0.00243 2.67009 0.00003 ( 0.21284 4.00000)
7.70016 2.67433 10.10826 0.00784 2.67771 -0.00030 ( 0.21277 4.00000)
7.70016 2.67433 5.05336 -0.00792 2.67773 0.00025 ( 0.21277 4.00000)
7.74012 6.24009 2.52649 -0.00228 2.67006 0.00002 ( 0.21284 4.00000)
7.74012 9.80586 7.58139 0.00237 2.67014 -0.00005 ( 0.21284 4.00000)
6.15614 5.34865 10.10826 0.00791 2.67769 -0.00021 ( 0.21277 4.00000)
6.15614 5.34865 5.05336 -0.00787 2.67773 0.00021 ( 0.21277 4.00000)
6.19610 8.91441 2.52649 -0.00233 2.67010 0.00005 ( 0.21284 4.00000)
6.19610 7.13154 7.58139 0.00236 2.67015 -0.00004 ( 0.21284 4.00000)
7.70016 8.02298 10.10826 0.00790 2.67778 -0.00025 ( 0.21277 4.00000)
7.70016 8.02298 5.05336 -0.00792 2.67771 0.00027 ( 0.21277 4.00000)
10.82817 0.89144 2.52649 -0.00231 2.67013 0.00004 ( 0.21284 4.00000)
10.82817 4.45721 7.58139 0.00236 2.67018 0.00005 ( 0.21284 4.00000)
9.24419 0.00000 10.10826 0.00790 2.67771 -0.00033 ( 0.21277 4.00000)
9.24419 0.00000 5.05336 -0.00789 2.67766 0.00027 ( 0.21277 4.00000)
9.28415 3.56576 2.52649 -0.00230 2.67013 -0.00001 ( 0.21284 4.00000)
9.28415 1.78289 7.58139 0.00235 2.67010 0.00001 ( 0.21284 4.00000)
10.78821 2.67433 10.10826 0.00792 2.67775 -0.00032 ( 0.21277 4.00000)
10.78821 2.67433 5.05336 -0.00786 2.67776 0.00025 ( 0.21277 4.00000)
10.82817 6.24009 2.52649 -0.00228 2.67007 -0.00001 ( 0.21284 4.00000)
10.82817 9.80586 7.58139 0.00231 2.67016 -0.00003 ( 0.21284 4.00000)
9.24419 5.34865 10.10826 0.00789 2.67767 -0.00024 ( 0.21277 4.00000)
9.24419 5.34865 5.05336 -0.00786 2.67774 0.00024 ( 0.21277 4.00000)
9.28415 8.91441 2.52649 -0.00225 2.67010 0.00006 ( 0.21284 4.00000)
9.28415 7.13154 7.58139 0.00233 2.67016 -0.00004 ( 0.21284 4.00000)
10.78821 8.02298 10.10826 0.00790 2.67776 -0.00028 ( 0.21277 4.00000)
10.78821 8.02298 5.05336 -0.00791 2.67772 0.00026 ( 0.21277 4.00000)
1.52595 0.89144 4.42750 0.00539 -2.69406 -0.00003 ( -0.08972 4.00000)
1.52595 4.45721 9.48240 -0.00528 -2.69393 0.00002 ( -0.08972 4.00000)
0.01798 0.00000 1.89353 -0.00080 -2.64905 0.00026 ( -0.08955 4.00000)
0.01798 0.00000 6.94843 0.00098 -2.64916 -0.00036 ( -0.08955 4.00000)
12.33413 3.56576 4.42750 0.00539 -2.69401 0.00012 ( -0.08972 4.00000)
12.33413 1.78289 9.48240 -0.00532 -2.69392 -0.00004 ( -0.08972 4.00000)
1.56201 2.67433 1.89353 -0.00081 -2.64912 0.00020 ( -0.08955 4.00000)
1.56201 2.67433 6.94843 0.00097 -2.64913 -0.00014 ( -0.08955 4.00000)
1.52595 6.24009 4.42750 0.00538 -2.69404 0.00007 ( -0.08972 4.00000)
1.52595 9.80586 9.48240 -0.00535 -2.69398 -0.00007 ( -0.08972 4.00000)
0.01798 5.34865 1.89353 -0.00080 -2.64899 0.00041 ( -0.08955 4.00000)
0.01798 5.34865 6.94843 0.00096 -2.64903 -0.00026 ( -0.08955 4.00000)
12.33413 8.91441 4.42750 0.00533 -2.69410 -0.00002 ( -0.08972 4.00000)
12.33413 7.13154 9.48240 -0.00531 -2.69407 0.00009 ( -0.08972 4.00000)
1.56201 8.02298 1.89353 -0.00079 -2.64894 0.00029 ( -0.08955 4.00000)
1.56201 8.02298 6.94843 0.00115 -2.64913 -0.00031 ( -0.08955 4.00000)
4.61400 0.89144 4.42750 0.00541 -2.69407 0.00004 ( -0.08972 4.00000)
4.61400 4.45721 9.48240 -0.00532 -2.69392 0.00003 ( -0.08972 4.00000)
3.10603 0.00000 1.89353 -0.00080 -2.64897 0.00027 ( -0.08955 4.00000)
3.10603 0.00000 6.94843 0.00103 -2.64905 -0.00020 ( -0.08955 4.00000)
3.06998 3.56576 4.42750 0.00542 -2.69410 -0.00000 ( -0.08972 4.00000)
3.06998 1.78289 9.48240 -0.00523 -2.69399 -0.00007 ( -0.08972 4.00000)
4.65006 2.67433 1.89353 -0.00079 -2.64902 0.00022 ( -0.08955 4.00000)
4.65006 2.67433 6.94843 0.00095 -2.64903 -0.00021 ( -0.08955 4.00000)
4.61400 6.24009 4.42750 0.00537 -2.69403 0.00012 ( -0.08972 4.00000)
4.61400 9.80586 9.48240 -0.00524 -2.69397 -0.00003 ( -0.08972 4.00000)
3.10603 5.34865 1.89353 -0.00088 -2.64907 0.00041 ( -0.08955 4.00000)
3.10603 5.34865 6.94843 0.00101 -2.64913 -0.00028 ( -0.08955 4.00000)
3.06998 8.91441 4.42750 0.00537 -2.69404 0.00006 ( -0.08972 4.00000)
3.06998 7.13154 9.48240 -0.00533 -2.69396 0.00005 ( -0.08972 4.00000)
4.65006 8.02298 1.89353 -0.00086 -2.64896 0.00032 ( -0.08955 4.00000)
4.65006 8.02298 6.94843 0.00094 -2.64917 -0.00028 ( -0.08955 4.00000)
7.70205 0.89144 4.42750 0.00536 -2.69407 -0.00002 ( -0.08972 4.00000)
7.70205 4.45721 9.48240 -0.00527 -2.69386 0.00007 ( -0.08972 4.00000)
6.19408 0.00000 1.89353 -0.00079 -2.64909 0.00019 ( -0.08955 4.00000)
6.19408 0.00000 6.94843 0.00093 -2.64916 -0.00030 ( -0.08955 4.00000)
6.15803 3.56576 4.42750 0.00536 -2.69405 0.00005 ( -0.08972 4.00000)
6.15803 1.78289 9.48240 -0.00515 -2.69389 -0.00001 ( -0.08972 4.00000)
7.73811 2.67433 1.89353 -0.00083 -2.64917 0.00028 ( -0.08955 4.00000)
7.73811 2.67433 6.94843 0.00089 -2.64921 -0.00024 ( -0.08955 4.00000)
7.70205 6.24009 4.42750 0.00535 -2.69404 0.00001 ( -0.08972 4.00000)
7.70205 9.80586 9.48240 -0.00529 -2.69405 -0.00005 ( -0.08972 4.00000)
6.19408 5.34865 1.89353 -0.00083 -2.64905 0.00042 ( -0.08955 4.00000)
6.19408 5.34865 6.94843 0.00111 -2.64917 -0.00019 ( -0.08955 4.00000)
6.15803 8.91441 4.42750 0.00535 -2.69402 0.00006 ( -0.08972 4.00000)
6.15803 7.13154 9.48240 -0.00533 -2.69405 0.00004 ( -0.08972 4.00000)
7.73811 8.02298 1.89353 -0.00080 -2.64904 0.00033 ( -0.08955 4.00000)
7.73811 8.02298 6.94843 0.00101 -2.64917 -0.00041 ( -0.08955 4.00000)
10.79010 0.89144 4.42750 0.00540 -2.69408 0.00003 ( -0.08972 4.00000)
10.79010 4.45721 9.48240 -0.00531 -2.69393 0.00012 ( -0.08972 4.00000)
9.28213 0.00000 1.89353 -0.00076 -2.64905 0.00020 ( -0.08955 4.00000)
9.28213 0.00000 6.94843 0.00107 -2.64908 -0.00021 ( -0.08955 4.00000)
9.24608 3.56576 4.42750 0.00541 -2.69402 0.00000 ( -0.08972 4.00000)
9.24608 1.78289 9.48240 -0.00528 -2.69402 -0.00008 ( -0.08972 4.00000)
10.82616 2.67433 1.89353 -0.00090 -2.64901 0.00026 ( -0.08955 4.00000)
10.82616 2.67433 6.94843 0.00105 -2.64900 -0.00018 ( -0.08955 4.00000)
10.79010 6.24009 4.42750 0.00541 -2.69407 0.00001 ( -0.08972 4.00000)
10.79010 9.80586 9.48240 -0.00527 -2.69408 -0.00012 ( -0.08972 4.00000)
9.28213 5.34865 1.89353 -0.00083 -2.64909 0.00030 ( -0.08955 4.00000)
9.28213 5.34865 6.94843 0.00104 -2.64921 -0.00021 ( -0.08955 4.00000)
9.24608 8.91441 4.42750 0.00539 -2.69404 0.00003 ( -0.08972 4.00000)
9.24608 7.13154 9.48240 -0.00529 -2.69395 -0.00004 ( -0.08972 4.00000)
10.82616 8.02298 1.89353 -0.00091 -2.64901 0.00027 ( -0.08955 4.00000)
10.82616 8.02298 6.94843 0.00095 -2.64919 -0.00034 ( -0.08955 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00551 0.15223 0.00104
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 4.7174: real time 4.7251
HAMIL1: cpu time 25.1185: real time 25.1276
LRDIAG: cpu time 7.7156: real time 7.7193
LRDIIS: cpu time 81.5831: real time 81.6360
LRDIAG: cpu time 9.6299: real time 9.6302
--------------------------------------------
LOOP: cpu time 128.7648: real time 128.8386
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 = -23.43342949
---------------------------------------------------
free energy TOTEN = -23.43342949 eV
energy without entropy = -23.43342949
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 5.5612: real time 5.5666
HAMIL1: cpu time 26.1444: real time 26.1405
LRDIAG: cpu time 7.8764: real time 7.8749
LRDIIS: cpu time 68.9686: real time 68.9923
LRDIAG: cpu time 10.1192: real time 10.1232
MIXING: cpu time 0.0669: real time 0.0671
--------------------------------------------
LOOP: cpu time 125.3160: real time 125.3478
Broyden mixing:
rms(total) = 0.70102E+00 rms(broyden)= 0.70062E+00
rms(prec ) = 0.82289E+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 = -24.15509981
---------------------------------------------------
free energy TOTEN = -24.15509981 eV
energy without entropy = -24.15509981
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 4.5407: real time 4.5488
HAMIL1: cpu time 25.7448: real time 25.7494
LRDIAG: cpu time 7.3418: real time 7.3442
LRDIIS: cpu time 69.4354: real time 69.4534
LRDIAG: cpu time 7.8592: real time 7.8586
MIXING: cpu time 0.0667: real time 0.0669
--------------------------------------------
LOOP: cpu time 121.2516: real time 121.2849
Broyden mixing:
rms(total) = 0.41498E+00 rms(broyden)= 0.41496E+00
rms(prec ) = 0.48124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3722
2.3722
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43544310
-V(xc)+E(xc) XCENC = 0.25531417
PAW double counting = 1.95253416 -1.95015735
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.35442632
---------------------------------------------------
free energy TOTEN = -23.53217843 eV
energy without entropy = -23.53217843
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 4.6036: real time 4.6078
HAMIL1: cpu time 25.9353: real time 25.9385
LRDIAG: cpu time 6.9910: real time 6.9917
LRDIIS: cpu time 71.4163: real time 71.4281
LRDIAG: cpu time 7.5605: real time 7.5582
MIXING: cpu time 0.0636: real time 0.0638
--------------------------------------------
LOOP: cpu time 123.1341: real time 123.1511
Broyden mixing:
rms(total) = 0.62739E-01 rms(broyden)= 0.62735E-01
rms(prec ) = 0.71390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1970
1.9978 2.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33816858
-V(xc)+E(xc) XCENC = 1.44292945
PAW double counting = 10.67054084 -10.65589559
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.56970244
---------------------------------------------------
free energy TOTEN = -23.45029632 eV
energy without entropy = -23.45029632
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 5.0450: real time 5.0478
HAMIL1: cpu time 26.3833: real time 26.3847
LRDIAG: cpu time 7.6921: real time 7.6939
LRDIIS: cpu time 71.3588: real time 71.3593
LRDIAG: cpu time 7.4799: real time 7.4747
MIXING: cpu time 0.0766: real time 0.0764
--------------------------------------------
LOOP: cpu time 123.7335: real time 123.7329
Broyden mixing:
rms(total) = 0.92101E-02 rms(broyden)= 0.92081E-02
rms(prec ) = 0.10207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0012
1.4483 2.4396 2.1157
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41352918
-V(xc)+E(xc) XCENC = 1.56866630
PAW double counting = 10.74090769 -10.72413667
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65506049
---------------------------------------------------
free energy TOTEN = -23.48315234 eV
energy without entropy = -23.48315234
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 5.1128: real time 5.1190
HAMIL1: cpu time 26.5911: real time 26.5817
LRDIAG: cpu time 7.9903: real time 7.9868
LRDIIS: cpu time 73.8669: real time 73.8568
LRDIAG: cpu time 7.6152: real time 7.6106
MIXING: cpu time 0.0694: real time 0.0695
--------------------------------------------
LOOP: cpu time 127.9246: real time 127.9041
Broyden mixing:
rms(total) = 0.37678E-02 rms(broyden)= 0.37670E-02
rms(prec ) = 0.40955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8906
0.9825 2.4463 2.4463 1.6873
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42352769
-V(xc)+E(xc) XCENC = 1.58265468
PAW double counting = 10.53412983 -10.51737238
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.66448002
---------------------------------------------------
free energy TOTEN = -23.48859559 eV
energy without entropy = -23.48859559
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 5.0511: real time 5.0538
HAMIL1: cpu time 26.3421: real time 26.3416
LRDIAG: cpu time 7.7576: real time 7.7554
LRDIIS: cpu time 74.7809: real time 74.8048
LRDIAG: cpu time 7.6749: real time 7.6730
MIXING: cpu time 0.0858: real time 0.0858
--------------------------------------------
LOOP: cpu time 127.2711: real time 127.2931
Broyden mixing:
rms(total) = 0.13303E-02 rms(broyden)= 0.13301E-02
rms(prec ) = 0.15288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8895
2.7827 2.4164 1.9792 0.9692 1.3000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42665513
-V(xc)+E(xc) XCENC = 1.58728068
PAW double counting = 10.41320750 -10.39650937
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.66816012
---------------------------------------------------
free energy TOTEN = -23.49083643 eV
energy without entropy = -23.49083643
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 5.0207: real time 5.0260
HAMIL1: cpu time 26.3210: real time 26.3240
LRDIAG: cpu time 7.7663: real time 7.7656
LRDIIS: cpu time 75.9309: real time 75.9375
LRDIAG: cpu time 7.6541: real time 7.6516
MIXING: cpu time 0.0659: real time 0.0661
--------------------------------------------
LOOP: cpu time 129.3760: real time 129.3872
Broyden mixing:
rms(total) = 0.18881E-03 rms(broyden)= 0.18863E-03
rms(prec ) = 0.21572E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7863
2.8682 2.4537 1.9286 1.0393 1.0393 1.3884
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43105537
-V(xc)+E(xc) XCENC = 1.59067722
PAW double counting = 10.36498062 -10.34830979
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.66826300
---------------------------------------------------
free energy TOTEN = -23.49197032 eV
energy without entropy = -23.49197032
----------------------------------------- Iteration 3( 9) ---------------------------------------
POT+DIJ: cpu time 5.1034: real time 5.1075
HAMIL1: cpu time 26.1917: real time 26.1871
LRDIAG: cpu time 7.2807: real time 7.2776
LRDIIS: cpu time 77.5971: real time 77.5937
LRDIAG: cpu time 7.6527: real time 7.6515
MIXING: cpu time 0.0502: real time 0.0503
--------------------------------------------
LOOP: cpu time 130.4915: real time 130.4860
Broyden mixing:
rms(total) = 0.95027E-04 rms(broyden)= 0.95008E-04
rms(prec ) = 0.10303E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8031
2.8548 2.3982 2.2194 1.8498 1.2710 1.0839 0.9447
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43072577
-V(xc)+E(xc) XCENC = 1.59066645
PAW double counting = 10.36100742 -10.34433489
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.66866428
---------------------------------------------------
free energy TOTEN = -23.49205107 eV
energy without entropy = -23.49205107
----------------------------------------- Iteration 3( 10) ---------------------------------------
POT+DIJ: cpu time 5.0815: real time 5.0861
HAMIL1: cpu time 26.2506: real time 26.2484
LRDIAG: cpu time 7.7486: real time 7.7485
LRDIIS: cpu time 81.8165: real time 81.8194
LRDIAG: cpu time 7.6262: real time 7.6244
MIXING: cpu time 0.0661: real time 0.0660
--------------------------------------------
LOOP: cpu time 135.3223: real time 135.3265
Broyden mixing:
rms(total) = 0.27003E-04 rms(broyden)= 0.26996E-04
rms(prec ) = 0.31526E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8051
2.9544 2.5500 2.3561 2.0209 1.2895 1.2895 0.9903 0.9903
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43086989
-V(xc)+E(xc) XCENC = 1.59072746
PAW double counting = 10.36391963 -10.34724347
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.66859316
---------------------------------------------------
free energy TOTEN = -23.49205943 eV
energy without entropy = -23.49205943
----------------------------------------- Iteration 3( 11) ---------------------------------------
POT+DIJ: cpu time 5.0588: real time 5.0641
HAMIL1: cpu time 26.2208: real time 26.2192
LRDIAG: cpu time 7.7722: real time 7.7706
LRDIIS: cpu time 84.9938: real time 84.9975
LRDIAG: cpu time 7.6370: real time 7.6356
MIXING: cpu time 0.0700: real time 0.0702
--------------------------------------------
LOOP: cpu time 138.4507: real time 138.4559
Broyden mixing:
rms(total) = 0.15004E-04 rms(broyden)= 0.15002E-04
rms(prec ) = 0.18289E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7169
2.9360 2.6553 2.4241 1.9725 1.3961 1.2406 1.0713 0.9755 0.7804
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43079668
-V(xc)+E(xc) XCENC = 1.59071348
PAW double counting = 10.36436054 -10.34768329
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.66866118
---------------------------------------------------
free energy TOTEN = -23.49206713 eV
energy without entropy = -23.49206713
----------------------------------------- Iteration 3( 12) ---------------------------------------
POT+DIJ: cpu time 5.0454: real time 5.0490
HAMIL1: cpu time 26.3857: real time 26.3997
LRDIAG: cpu time 7.4844: real time 7.4813
LRDIIS: cpu time 89.4226: real time 89.4250
LRDIAG: cpu time 7.6387: real time 7.6361
MIXING: cpu time 0.0725: real time 0.0725
--------------------------------------------
LOOP: cpu time 141.6187: real time 141.6324
Broyden mixing:
rms(total) = 0.42151E-05 rms(broyden)= 0.42141E-05
rms(prec ) = 0.48435E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7307
2.9710 2.6656 2.4412 2.1150 1.8605 1.3286 0.9874 0.9874 0.9753 0.9753
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43081846
-V(xc)+E(xc) XCENC = 1.59071652
PAW double counting = 10.36458363 -10.34790649
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.66864098
---------------------------------------------------
free energy TOTEN = -23.49206578 eV
energy without entropy = -23.49206578
----------------------------------------- Iteration 3( 13) ---------------------------------------
POT+DIJ: cpu time 5.1629: real time 5.1673
HAMIL1: cpu time 26.3058: real time 26.3018
LRDIAG: cpu time 7.7040: real time 7.7050
LRDIIS: cpu time 92.7139: real time 92.7269
LRDIAG: cpu time 7.2579: real time 7.2536
MIXING: cpu time 0.0804: real time 0.0804
--------------------------------------------
LOOP: cpu time 144.9071: real time 144.9151
Broyden mixing:
rms(total) = 0.27001E-05 rms(broyden)= 0.27000E-05
rms(prec ) = 0.33776E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7042
3.0367 2.7488 2.4286 2.2907 1.9346 1.2897 1.2897 1.0110 1.0110 0.9598
0.7453
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43082443
-V(xc)+E(xc) XCENC = 1.59071895
PAW double counting = 10.36472304 -10.34804596
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.66863764
---------------------------------------------------
free energy TOTEN = -23.49206604 eV
energy without entropy = -23.49206604
----------------------------------------- Iteration 3( 14) ---------------------------------------
POT+DIJ: cpu time 5.1808: real time 5.1851
HAMIL1: cpu time 26.2786: real time 26.2815
LRDIAG: cpu time 7.6754: real time 7.6773
LRDIIS: cpu time 95.1870: real time 95.2051
LRDIAG: cpu time 6.7673: real time 6.7632
MIXING: cpu time 0.0740: real time 0.0739
--------------------------------------------
LOOP: cpu time 147.5807: real time 147.6029
Broyden mixing:
rms(total) = 0.58922E-06 rms(broyden)= 0.58805E-06
rms(prec ) = 0.66248E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6512
3.0184 2.7732 2.3975 2.3444 1.9489 1.3202 1.3027 1.0738 1.0738 0.9559
0.8577 0.7480
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43082580
-V(xc)+E(xc) XCENC = 1.59071881
PAW double counting = 10.36473147 -10.34805445
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.66863609
---------------------------------------------------
free energy TOTEN = -23.49206607 eV
energy without entropy = -23.49206607
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.057 -0.000 46.583
dielectric tensor component 3 : -0.008 -0.000 7.310
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0380: real time 0.0380
FORNL : cpu time 35.0260: real time 34.9881
STRESS: cpu time 70.6468: real time 70.6698
FORCOR: cpu time 0.1383: real time 0.1385
OFIELD: cpu time 0.0083: real time 0.0083
FORLOC: cpu time 0.0360: real time 0.0360
FORNL : cpu time 35.6219: real time 35.5967
STRESS: cpu time 70.8701: real time 70.9033
FORCOR: cpu time 0.1300: real time 0.1301
OFIELD: cpu time 0.0036: real time 0.0035
FORNLD: cpu time 890.2273: real time 891.5531
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
43.38108 -0.00026 -0.32728 ( 1.94714 0.00000 -0.00037)
-0.00017 43.45680 -0.00116 ( 0.00000 1.94823 -0.00000)
-0.32729 -0.00114-81.53201 ( -0.00037 -0.00000 -3.82450)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.52030 -0.00000 -0.00393
-0.00000 0.52120 -0.00001
-0.00393 -0.00001 -0.97786
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.56402 0.89144 2.52649 -0.01184 0.00019 2.62947 ( 0.21284 4.00000)
1.56402 4.45721 7.58139 -0.01186 -0.00015 2.62945 ( 0.21284 4.00000)
12.33224 0.00000 10.10826 0.01693 0.00008 2.90849 ( 0.21277 4.00000)
12.33224 0.00000 5.05336 0.01690 -0.00011 2.90859 ( 0.21277 4.00000)
0.02000 3.56576 2.52649 -0.01185 0.00020 2.62942 ( 0.21284 4.00000)
0.02000 1.78289 7.58139 -0.01192 -0.00014 2.62944 ( 0.21284 4.00000)
1.52406 2.67433 10.10826 0.01686 0.00006 2.90867 ( 0.21277 4.00000)
1.52406 2.67433 5.05336 0.01686 -0.00007 2.90856 ( 0.21277 4.00000)
1.56402 6.24009 2.52649 -0.01185 0.00012 2.62954 ( 0.21284 4.00000)
1.56402 9.80586 7.58139 -0.01182 -0.00022 2.62943 ( 0.21284 4.00000)
12.33224 5.34865 10.10826 0.01686 0.00012 2.90872 ( 0.21277 4.00000)
12.33224 5.34865 5.05336 0.01687 -0.00001 2.90859 ( 0.21277 4.00000)
0.02000 8.91441 2.52649 -0.01184 0.00014 2.62953 ( 0.21284 4.00000)
0.02000 7.13154 7.58139 -0.01178 -0.00020 2.62949 ( 0.21284 4.00000)
1.52406 8.02298 10.10826 0.01695 0.00012 2.90857 ( 0.21277 4.00000)
1.52406 8.02298 5.05336 0.01688 -0.00008 2.90866 ( 0.21277 4.00000)
4.65207 0.89144 2.52649 -0.01173 0.00022 2.62946 ( 0.21284 4.00000)
4.65207 4.45721 7.58139 -0.01181 -0.00014 2.62947 ( 0.21284 4.00000)
3.06809 0.00000 10.10826 0.01694 0.00001 2.90853 ( 0.21277 4.00000)
3.06809 0.00000 5.05336 0.01686 -0.00004 2.90870 ( 0.21277 4.00000)
3.10805 3.56576 2.52649 -0.01178 0.00026 2.62945 ( 0.21284 4.00000)
3.10805 1.78289 7.58139 -0.01181 -0.00019 2.62948 ( 0.21284 4.00000)
4.61211 2.67433 10.10826 0.01690 0.00002 2.90864 ( 0.21277 4.00000)
4.61211 2.67433 5.05336 0.01683 -0.00007 2.90861 ( 0.21277 4.00000)
4.65207 6.24009 2.52649 -0.01188 0.00015 2.62965 ( 0.21284 4.00000)
4.65207 9.80586 7.58139 -0.01181 -0.00020 2.62938 ( 0.21284 4.00000)
3.06809 5.34865 10.10826 0.01692 0.00013 2.90866 ( 0.21277 4.00000)
3.06809 5.34865 5.05336 0.01687 -0.00001 2.90859 ( 0.21277 4.00000)
3.10805 8.91441 2.52649 -0.01190 0.00011 2.62958 ( 0.21284 4.00000)
3.10805 7.13154 7.58139 -0.01188 -0.00022 2.62941 ( 0.21284 4.00000)
4.61211 8.02298 10.10826 0.01692 0.00005 2.90854 ( 0.21277 4.00000)
4.61211 8.02298 5.05336 0.01691 -0.00009 2.90866 ( 0.21277 4.00000)
7.74012 0.89144 2.52649 -0.01184 0.00024 2.62944 ( 0.21284 4.00000)
7.74012 4.45721 7.58139 -0.01194 -0.00010 2.62947 ( 0.21284 4.00000)
6.15614 0.00000 10.10826 0.01684 0.00010 2.90847 ( 0.21277 4.00000)
6.15614 0.00000 5.05336 0.01683 0.00001 2.90867 ( 0.21277 4.00000)
6.19610 3.56576 2.52649 -0.01186 0.00024 2.62947 ( 0.21284 4.00000)
6.19610 1.78289 7.58139 -0.01186 -0.00017 2.62948 ( 0.21284 4.00000)
7.70016 2.67433 10.10826 0.01697 0.00009 2.90862 ( 0.21277 4.00000)
7.70016 2.67433 5.05336 0.01685 0.00001 2.90858 ( 0.21277 4.00000)
7.74012 6.24009 2.52649 -0.01184 0.00016 2.62957 ( 0.21284 4.00000)
7.74012 9.80586 7.58139 -0.01180 -0.00024 2.62944 ( 0.21284 4.00000)
6.15614 5.34865 10.10826 0.01693 0.00004 2.90876 ( 0.21277 4.00000)
6.15614 5.34865 5.05336 0.01688 -0.00012 2.90853 ( 0.21277 4.00000)
6.19610 8.91441 2.52649 -0.01179 0.00007 2.62949 ( 0.21284 4.00000)
6.19610 7.13154 7.58139 -0.01184 -0.00017 2.62944 ( 0.21284 4.00000)
7.70016 8.02298 10.10826 0.01687 0.00006 2.90861 ( 0.21277 4.00000)
7.70016 8.02298 5.05336 0.01685 -0.00015 2.90867 ( 0.21277 4.00000)
10.82817 0.89144 2.52649 -0.01185 0.00026 2.62944 ( 0.21284 4.00000)
10.82817 4.45721 7.58139 -0.01187 -0.00011 2.62947 ( 0.21284 4.00000)
9.24419 0.00000 10.10826 0.01691 0.00007 2.90848 ( 0.21277 4.00000)
9.24419 0.00000 5.05336 0.01683 -0.00008 2.90868 ( 0.21277 4.00000)
9.28415 3.56576 2.52649 -0.01178 0.00025 2.62945 ( 0.21284 4.00000)
9.28415 1.78289 7.58139 -0.01182 -0.00015 2.62954 ( 0.21284 4.00000)
10.78821 2.67433 10.10826 0.01694 0.00007 2.90857 ( 0.21277 4.00000)
10.78821 2.67433 5.05336 0.01694 -0.00002 2.90866 ( 0.21277 4.00000)
10.82817 6.24009 2.52649 -0.01184 0.00013 2.62957 ( 0.21284 4.00000)
10.82817 9.80586 7.58139 -0.01178 -0.00025 2.62937 ( 0.21284 4.00000)
9.24419 5.34865 10.10826 0.01696 0.00009 2.90878 ( 0.21277 4.00000)
9.24419 5.34865 5.05336 0.01691 0.00002 2.90865 ( 0.21277 4.00000)
9.28415 8.91441 2.52649 -0.01179 0.00014 2.62954 ( 0.21284 4.00000)
9.28415 7.13154 7.58139 -0.01182 -0.00021 2.62941 ( 0.21284 4.00000)
10.78821 8.02298 10.10826 0.01685 0.00002 2.90857 ( 0.21277 4.00000)
10.78821 8.02298 5.05336 0.01685 -0.00016 2.90855 ( 0.21277 4.00000)
1.52595 0.89144 4.42750 0.02087 -0.00018 -2.73187 ( -0.08972 4.00000)
1.52595 4.45721 9.48240 0.02078 0.00008 -2.73195 ( -0.08972 4.00000)
0.01798 0.00000 1.89353 -0.02589 0.00011 -2.80303 ( -0.08955 4.00000)
0.01798 0.00000 6.94843 -0.02603 -0.00015 -2.80278 ( -0.08955 4.00000)
12.33413 3.56576 4.42750 0.02087 -0.00008 -2.73202 ( -0.08972 4.00000)
12.33413 1.78289 9.48240 0.02074 0.00003 -2.73200 ( -0.08972 4.00000)
1.56201 2.67433 1.89353 -0.02604 0.00016 -2.80269 ( -0.08955 4.00000)
1.56201 2.67433 6.94843 -0.02606 -0.00003 -2.80290 ( -0.08955 4.00000)
1.52595 6.24009 4.42750 0.02090 0.00001 -2.73209 ( -0.08972 4.00000)
1.52595 9.80586 9.48240 0.02095 -0.00000 -2.73208 ( -0.08972 4.00000)
0.01798 5.34865 1.89353 -0.02589 0.00020 -2.80271 ( -0.08955 4.00000)
0.01798 5.34865 6.94843 -0.02600 -0.00003 -2.80284 ( -0.08955 4.00000)
12.33413 8.91441 4.42750 0.02098 -0.00006 -2.73206 ( -0.08972 4.00000)
12.33413 7.13154 9.48240 0.02088 0.00005 -2.73202 ( -0.08972 4.00000)
1.56201 8.02298 1.89353 -0.02575 0.00022 -2.80285 ( -0.08955 4.00000)
1.56201 8.02298 6.94843 -0.02599 -0.00011 -2.80284 ( -0.08955 4.00000)
4.61400 0.89144 4.42750 0.02097 -0.00017 -2.73184 ( -0.08972 4.00000)
4.61400 4.45721 9.48240 0.02084 0.00001 -2.73197 ( -0.08972 4.00000)
3.10603 0.00000 1.89353 -0.02589 0.00012 -2.80294 ( -0.08955 4.00000)
3.10603 0.00000 6.94843 -0.02602 -0.00003 -2.80297 ( -0.08955 4.00000)
3.06998 3.56576 4.42750 0.02096 -0.00004 -2.73201 ( -0.08972 4.00000)
3.06998 1.78289 9.48240 0.02091 0.00018 -2.73197 ( -0.08972 4.00000)
4.65006 2.67433 1.89353 -0.02591 0.00019 -2.80272 ( -0.08955 4.00000)
4.65006 2.67433 6.94843 -0.02619 -0.00003 -2.80287 ( -0.08955 4.00000)
4.61400 6.24009 4.42750 0.02090 0.00003 -2.73206 ( -0.08972 4.00000)
4.61400 9.80586 9.48240 0.02090 0.00015 -2.73213 ( -0.08972 4.00000)
3.10603 5.34865 1.89353 -0.02594 0.00014 -2.80281 ( -0.08955 4.00000)
3.10603 5.34865 6.94843 -0.02612 -0.00003 -2.80298 ( -0.08955 4.00000)
3.06998 8.91441 4.42750 0.02081 -0.00005 -2.73186 ( -0.08972 4.00000)
3.06998 7.13154 9.48240 0.02089 -0.00007 -2.73213 ( -0.08972 4.00000)
4.65006 8.02298 1.89353 -0.02592 0.00021 -2.80292 ( -0.08955 4.00000)
4.65006 8.02298 6.94843 -0.02585 -0.00013 -2.80299 ( -0.08955 4.00000)
7.70205 0.89144 4.42750 0.02096 0.00001 -2.73200 ( -0.08972 4.00000)
7.70205 4.45721 9.48240 0.02071 0.00008 -2.73189 ( -0.08972 4.00000)
6.19408 0.00000 1.89353 -0.02597 0.00033 -2.80286 ( -0.08955 4.00000)
6.19408 0.00000 6.94843 -0.02592 -0.00008 -2.80291 ( -0.08955 4.00000)
6.15803 3.56576 4.42750 0.02092 0.00004 -2.73192 ( -0.08972 4.00000)
6.15803 1.78289 9.48240 0.02083 0.00003 -2.73209 ( -0.08972 4.00000)
7.73811 2.67433 1.89353 -0.02587 0.00016 -2.80275 ( -0.08955 4.00000)
7.73811 2.67433 6.94843 -0.02606 0.00004 -2.80282 ( -0.08955 4.00000)
7.70205 6.24009 4.42750 0.02085 -0.00001 -2.73207 ( -0.08972 4.00000)
7.70205 9.80586 9.48240 0.02096 0.00002 -2.73209 ( -0.08972 4.00000)
6.19408 5.34865 1.89353 -0.02591 0.00014 -2.80276 ( -0.08955 4.00000)
6.19408 5.34865 6.94843 -0.02598 -0.00020 -2.80275 ( -0.08955 4.00000)
6.15803 8.91441 4.42750 0.02089 -0.00012 -2.73203 ( -0.08972 4.00000)
6.15803 7.13154 9.48240 0.02080 0.00008 -2.73202 ( -0.08972 4.00000)
7.73811 8.02298 1.89353 -0.02600 0.00011 -2.80283 ( -0.08955 4.00000)
7.73811 8.02298 6.94843 -0.02600 -0.00015 -2.80288 ( -0.08955 4.00000)
10.79010 0.89144 4.42750 0.02098 -0.00010 -2.73202 ( -0.08972 4.00000)
10.79010 4.45721 9.48240 0.02083 0.00006 -2.73192 ( -0.08972 4.00000)
9.28213 0.00000 1.89353 -0.02590 0.00010 -2.80308 ( -0.08955 4.00000)
9.28213 0.00000 6.94843 -0.02608 -0.00007 -2.80303 ( -0.08955 4.00000)
9.24608 3.56576 4.42750 0.02092 0.00006 -2.73200 ( -0.08972 4.00000)
9.24608 1.78289 9.48240 0.02080 0.00017 -2.73202 ( -0.08972 4.00000)
10.82616 2.67433 1.89353 -0.02586 0.00017 -2.80290 ( -0.08955 4.00000)
10.82616 2.67433 6.94843 -0.02595 -0.00002 -2.80273 ( -0.08955 4.00000)
10.79010 6.24009 4.42750 0.02085 -0.00001 -2.73203 ( -0.08972 4.00000)
10.79010 9.80586 9.48240 0.02079 -0.00004 -2.73213 ( -0.08972 4.00000)
9.28213 5.34865 1.89353 -0.02591 0.00016 -2.80280 ( -0.08955 4.00000)
9.28213 5.34865 6.94843 -0.02595 -0.00000 -2.80274 ( -0.08955 4.00000)
9.24608 8.91441 4.42750 0.02094 -0.00003 -2.73193 ( -0.08972 4.00000)
9.24608 7.13154 9.48240 0.02102 0.00004 -2.73198 ( -0.08972 4.00000)
10.82616 8.02298 1.89353 -0.02599 0.00015 -2.80279 ( -0.08955 4.00000)
10.82616 8.02298 6.94843 -0.02600 -0.00018 -2.80293 ( -0.08955 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00082 0.00179 0.10334
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.010948 -0.000083 -0.007718
-0.000080 7.004814 -0.000034
-0.007720 -0.000015 7.310100
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.010948 -0.000083 -0.007718
-0.000080 7.004814 -0.000034
-0.007720 -0.000015 7.310100
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.17157 0.06619 -0.12104 -0.00047 -0.00031 48.48584
y -0.00073 0.00100 0.00040 0.05390 48.53518 -0.00065
z 43.38108 43.45680 -81.53201 -0.00017 -0.00114 -0.32728
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.00206 0.00079 -0.00145 -0.00001 -0.00000 0.58152
y -0.00001 0.00001 0.00000 0.00065 0.58211 -0.00001
z 0.52030 0.52120 -0.97786 -0.00000 -0.00001 -0.00393
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 2.66932 -0.00236 -0.00950
2 -0.00231 2.66894 -0.00002
3 -0.01183 0.00017 2.62867
ion 2
1 2.66942 0.00226 -0.00952
2 0.00231 2.66897 0.00007
3 -0.01185 -0.00016 2.62865
ion 3
1 2.67715 0.00782 0.00791
2 0.00785 2.67649 -0.00034
3 0.01694 0.00007 2.90768
ion 4
1 2.67710 -0.00789 0.00783
2 -0.00797 2.67656 0.00027
3 0.01691 -0.00012 2.90778
ion 5
1 2.66935 -0.00234 -0.00949
2 -0.00229 2.66898 0.00002
3 -0.01184 0.00019 2.62862
ion 6
1 2.66938 0.00232 -0.00950
2 0.00235 2.66891 0.00002
3 -0.01191 -0.00015 2.62863
ion 7
1 2.67710 0.00785 0.00794
2 0.00788 2.67656 -0.00031
3 0.01687 0.00004 2.90786
ion 8
1 2.67707 -0.00791 0.00790
2 -0.00795 2.67661 0.00026
3 0.01687 -0.00009 2.90775
ion 9
1 2.66935 -0.00229 -0.00947
2 -0.00232 2.66895 0.00006
3 -0.01184 0.00010 2.62874
ion 10
1 2.66932 0.00233 -0.00953
2 0.00232 2.66898 -0.00004
3 -0.01181 -0.00023 2.62862
ion 11
1 2.67707 0.00783 0.00796
2 0.00788 2.67655 -0.00020
3 0.01687 0.00011 2.90791
ion 12
1 2.67714 -0.00786 0.00789
2 -0.00794 2.67650 0.00026
3 0.01688 -0.00002 2.90779
ion 13
1 2.66935 -0.00234 -0.00946
2 -0.00234 2.66885 0.00002
3 -0.01183 0.00013 2.62872
ion 14
1 2.66933 0.00232 -0.00955
2 0.00228 2.66894 -0.00001
3 -0.01177 -0.00022 2.62868
ion 15
1 2.67711 0.00785 0.00795
2 0.00784 2.67653 -0.00024
3 0.01695 0.00010 2.90776
ion 16
1 2.67706 -0.00786 0.00786
2 -0.00791 2.67647 0.00025
3 0.01689 -0.00009 2.90786
ion 17
1 2.66929 -0.00229 -0.00950
2 -0.00236 2.66895 -0.00002
3 -0.01172 0.00020 2.62866
ion 18
1 2.66942 0.00225 -0.00952
2 0.00229 2.66897 0.00006
3 -0.01180 -0.00015 2.62867
ion 19
1 2.67710 0.00786 0.00793
2 0.00786 2.67656 -0.00033
3 0.01695 0.00000 2.90772
ion 20
1 2.67711 -0.00795 0.00787
2 -0.00795 2.67651 0.00024
3 0.01686 -0.00006 2.90789
ion 21
1 2.66941 -0.00230 -0.00946
2 -0.00236 2.66895 -0.00001
3 -0.01177 0.00025 2.62864
ion 22
1 2.66943 0.00226 -0.00957
2 0.00232 2.66894 0.00003
3 -0.01180 -0.00021 2.62867
ion 23
1 2.67717 0.00787 0.00791
2 0.00787 2.67656 -0.00030
3 0.01691 0.00000 2.90783
ion 24
1 2.67711 -0.00792 0.00786
2 -0.00792 2.67658 0.00020
3 0.01684 -0.00008 2.90780
ion 25
1 2.66932 -0.00234 -0.00953
2 -0.00234 2.66887 0.00005
3 -0.01187 0.00014 2.62884
ion 26
1 2.66926 0.00234 -0.00954
2 0.00232 2.66890 -0.00007
3 -0.01180 -0.00021 2.62858
ion 27
1 2.67713 0.00783 0.00793
2 0.00782 2.67650 -0.00027
3 0.01693 0.00011 2.90785
ion 28
1 2.67709 -0.00789 0.00787
2 -0.00794 2.67656 0.00025
3 0.01687 -0.00002 2.90778
ion 29
1 2.66940 -0.00234 -0.00949
2 -0.00231 2.66894 -0.00002
3 -0.01189 0.00010 2.62878
ion 30
1 2.66937 0.00229 -0.00955
2 0.00229 2.66898 -0.00004
3 -0.01188 -0.00023 2.62861
ion 31
1 2.67708 0.00783 0.00795
2 0.00784 2.67656 -0.00024
3 0.01692 0.00003 2.90773
ion 32
1 2.67710 -0.00788 0.00786
2 -0.00789 2.67650 0.00030
3 0.01691 -0.00010 2.90785
ion 33
1 2.66931 -0.00231 -0.00946
2 -0.00235 2.66896 -0.00002
3 -0.01183 0.00022 2.62863
ion 34
1 2.66943 0.00228 -0.00953
2 0.00225 2.66899 0.00007
3 -0.01194 -0.00011 2.62866
ion 35
1 2.67712 0.00785 0.00798
2 0.00785 2.67657 -0.00030
3 0.01685 0.00008 2.90766
ion 36
1 2.67710 -0.00789 0.00786
2 -0.00793 2.67649 0.00025
3 0.01684 -0.00001 2.90786
ion 37
1 2.66933 -0.00231 -0.00945
2 -0.00235 2.66896 -0.00001
3 -0.01185 0.00022 2.62867
ion 38
1 2.66940 0.00226 -0.00953
2 0.00239 2.66890 0.00002
3 -0.01185 -0.00018 2.62867
ion 39
1 2.67712 0.00785 0.00795
2 0.00780 2.67652 -0.00031
3 0.01698 0.00008 2.90781
ion 40
1 2.67710 -0.00793 0.00786
2 -0.00797 2.67654 0.00024
3 0.01685 -0.00001 2.90778
ion 41
1 2.66932 -0.00231 -0.00952
2 -0.00232 2.66887 0.00001
3 -0.01184 0.00015 2.62876
ion 42
1 2.66931 0.00228 -0.00954
2 0.00233 2.66895 -0.00006
3 -0.01180 -0.00025 2.62863
ion 43
1 2.67714 0.00784 0.00790
2 0.00787 2.67650 -0.00022
3 0.01693 0.00002 2.90795
ion 44
1 2.67717 -0.00788 0.00785
2 -0.00792 2.67654 0.00020
3 0.01688 -0.00013 2.90772
ion 45
1 2.66931 -0.00232 -0.00949
2 -0.00237 2.66891 0.00004
3 -0.01178 0.00005 2.62868
ion 46
1 2.66931 0.00234 -0.00953
2 0.00232 2.66896 -0.00005
3 -0.01183 -0.00018 2.62863
ion 47
1 2.67708 0.00781 0.00795
2 0.00786 2.67659 -0.00026
3 0.01688 0.00004 2.90780
ion 48
1 2.67708 -0.00793 0.00790
2 -0.00796 2.67652 0.00026
3 0.01685 -0.00017 2.90786
ion 49
1 2.66934 -0.00233 -0.00950
2 -0.00236 2.66894 0.00003
3 -0.01185 0.00024 2.62864
ion 50
1 2.66942 0.00231 -0.00952
2 0.00231 2.66899 0.00004
3 -0.01186 -0.00012 2.62866
ion 51
1 2.67709 0.00787 0.00797
2 0.00786 2.67652 -0.00034
3 0.01692 0.00005 2.90767
ion 52
1 2.67713 -0.00787 0.00787
2 -0.00793 2.67647 0.00026
3 0.01683 -0.00010 2.90787
ion 53
1 2.66937 -0.00236 -0.00948
2 -0.00235 2.66894 -0.00001
3 -0.01177 0.00024 2.62864
ion 54
1 2.66939 0.00232 -0.00956
2 0.00231 2.66891 -0.00000
3 -0.01181 -0.00017 2.62874
ion 55
1 2.67715 0.00782 0.00787
2 0.00787 2.67656 -0.00033
3 0.01695 0.00006 2.90777
ion 56
1 2.67708 -0.00788 0.00786
2 -0.00790 2.67657 0.00024
3 0.01695 -0.00003 2.90785
ion 57
1 2.66936 -0.00234 -0.00950
2 -0.00233 2.66888 -0.00002
3 -0.01183 0.00011 2.62877
ion 58
1 2.66927 0.00229 -0.00956
2 0.00226 2.66897 -0.00004
3 -0.01177 -0.00026 2.62856
ion 59
1 2.67709 0.00784 0.00790
2 0.00784 2.67648 -0.00025
3 0.01697 0.00008 2.90797
ion 60
1 2.67708 -0.00793 0.00790
2 -0.00791 2.67655 0.00023
3 0.01692 0.00001 2.90784
ion 61
1 2.66934 -0.00234 -0.00952
2 -0.00229 2.66891 0.00005
3 -0.01178 0.00012 2.62873
ion 62
1 2.66937 0.00225 -0.00954
2 0.00229 2.66897 -0.00004
3 -0.01181 -0.00023 2.62861
ion 63
1 2.67706 0.00787 0.00797
2 0.00786 2.67657 -0.00029
3 0.01686 0.00001 2.90777
ion 64
1 2.67713 -0.00789 0.00787
2 -0.00795 2.67653 0.00026
3 0.01686 -0.00017 2.90774
ion 65
1 -2.69573 0.00527 -0.00398
2 0.00535 -2.69524 -0.00003
3 0.02087 -0.00020 -2.73267
ion 66
1 -2.69557 -0.00539 -0.00396
2 -0.00532 -2.69512 0.00001
3 0.02079 0.00007 -2.73275
ion 67
1 -2.65077 -0.00091 0.00554
2 -0.00085 -2.65024 0.00025
3 -0.02588 0.00009 -2.80384
ion 68
1 -2.65091 0.00095 0.00563
2 0.00094 -2.65035 -0.00037
3 -0.02602 -0.00016 -2.80358
ion 69
1 -2.69566 0.00530 -0.00404
2 0.00535 -2.69520 0.00011
3 0.02088 -0.00009 -2.73283
ion 70
1 -2.69562 -0.00531 -0.00391
2 -0.00536 -2.69511 -0.00005
3 0.02075 0.00002 -2.73281
ion 71
1 -2.65082 -0.00092 0.00556
2 -0.00086 -2.65031 0.00019
3 -0.02604 0.00015 -2.80350
ion 72
1 -2.65060 0.00094 0.00559
2 0.00092 -2.65032 -0.00014
3 -0.02606 -0.00004 -2.80370
ion 73
1 -2.69576 0.00525 -0.00397
2 0.00534 -2.69523 0.00006
3 0.02091 -0.00001 -2.73290
ion 74
1 -2.69581 -0.00528 -0.00393
2 -0.00539 -2.69517 -0.00008
3 0.02096 -0.00002 -2.73289
ion 75
1 -2.65080 -0.00080 0.00557
2 -0.00084 -2.65018 0.00040
3 -0.02589 0.00018 -2.80352
ion 76
1 -2.65051 0.00107 0.00559
2 0.00091 -2.65022 -0.00027
3 -0.02599 -0.00005 -2.80365
ion 77
1 -2.69571 0.00531 -0.00396
2 0.00529 -2.69529 -0.00003
3 0.02099 -0.00007 -2.73287
ion 78
1 -2.69580 -0.00533 -0.00396
2 -0.00536 -2.69525 0.00008
3 0.02089 0.00003 -2.73283
ion 79
1 -2.65075 -0.00087 0.00565
2 -0.00083 -2.65013 0.00028
3 -0.02574 0.00020 -2.80366
ion 80
1 -2.65099 0.00107 0.00548
2 0.00110 -2.65032 -0.00031
3 -0.02599 -0.00012 -2.80365
ion 81
1 -2.69575 0.00532 -0.00403
2 0.00536 -2.69525 0.00003
3 0.02098 -0.00019 -2.73264
ion 82
1 -2.69566 -0.00535 -0.00395
2 -0.00536 -2.69510 0.00002
3 0.02084 -0.00001 -2.73277
ion 83
1 -2.65075 -0.00079 0.00563
2 -0.00084 -2.65016 0.00026
3 -0.02589 0.00011 -2.80375
ion 84
1 -2.65088 0.00097 0.00565
2 0.00099 -2.65024 -0.00021
3 -0.02601 -0.00005 -2.80377
ion 85
1 -2.69567 0.00533 -0.00394
2 0.00538 -2.69529 -0.00001
3 0.02096 -0.00005 -2.73282
ion 86
1 -2.69558 -0.00536 -0.00401
2 -0.00528 -2.69518 -0.00007
3 0.02091 0.00017 -2.73278
ion 87
1 -2.65077 -0.00087 0.00567
2 -0.00083 -2.65021 0.00021
3 -0.02590 0.00018 -2.80353
ion 88
1 -2.65044 0.00101 0.00561
2 0.00091 -2.65022 -0.00022
3 -0.02618 -0.00005 -2.80368
ion 89
1 -2.69577 0.00533 -0.00402
2 0.00533 -2.69522 0.00011
3 0.02091 0.00002 -2.73286
ion 90
1 -2.69575 -0.00533 -0.00390
2 -0.00529 -2.69516 -0.00004
3 0.02091 0.00013 -2.73294
ion 91
1 -2.65077 -0.00095 0.00562
2 -0.00093 -2.65025 0.00041
3 -0.02593 0.00012 -2.80362
ion 92
1 -2.65052 0.00097 0.00555
2 0.00097 -2.65032 -0.00029
3 -0.02611 -0.00005 -2.80378
ion 93
1 -2.69569 0.00535 -0.00404
2 0.00533 -2.69523 0.00005
3 0.02082 -0.00006 -2.73266
ion 94
1 -2.69583 -0.00536 -0.00392
2 -0.00537 -2.69515 0.00004
3 0.02089 -0.00009 -2.73293
ion 95
1 -2.65082 -0.00092 0.00552
2 -0.00090 -2.65015 0.00031
3 -0.02591 0.00019 -2.80373
ion 96
1 -2.65095 0.00094 0.00563
2 0.00090 -2.65036 -0.00029
3 -0.02584 -0.00014 -2.80379
ion 97
1 -2.69583 0.00533 -0.00400
2 0.00531 -2.69526 -0.00003
3 0.02096 0.00000 -2.73280
ion 98
1 -2.69564 -0.00522 -0.00396
2 -0.00531 -2.69505 0.00006
3 0.02071 0.00006 -2.73270
ion 99
1 -2.65074 -0.00090 0.00563
2 -0.00083 -2.65028 0.00018
3 -0.02596 0.00031 -2.80367
ion 100
1 -2.65100 0.00101 0.00563
2 0.00089 -2.65035 -0.00031
3 -0.02592 -0.00009 -2.80372
ion 101
1 -2.69570 0.00529 -0.00404
2 0.00532 -2.69524 0.00005
3 0.02093 0.00003 -2.73272
ion 102
1 -2.69559 -0.00527 -0.00388
2 -0.00519 -2.69508 -0.00001
3 0.02084 0.00002 -2.73290
ion 103
1 -2.65077 -0.00094 0.00556
2 -0.00087 -2.65036 0.00028
3 -0.02586 0.00014 -2.80355
ion 104
1 -2.65047 0.00094 0.00566
2 0.00085 -2.65040 -0.00025
3 -0.02605 0.00003 -2.80362
ion 105
1 -2.69576 0.00528 -0.00391
2 0.00531 -2.69522 -0.00000
3 0.02086 -0.00002 -2.73287
ion 106
1 -2.69579 -0.00533 -0.00400
2 -0.00533 -2.69524 -0.00006
3 0.02097 0.00001 -2.73290
ion 107
1 -2.65076 -0.00083 0.00552
2 -0.00087 -2.65024 0.00041
3 -0.02591 0.00013 -2.80356
ion 108
1 -2.65047 0.00099 0.00552
2 0.00107 -2.65036 -0.00020
3 -0.02598 -0.00021 -2.80355
ion 109
1 -2.69570 0.00526 -0.00395
2 0.00531 -2.69521 0.00005
3 0.02090 -0.00014 -2.73284
ion 110
1 -2.69580 -0.00530 -0.00396
2 -0.00537 -2.69524 0.00003
3 0.02081 0.00007 -2.73283
ion 111
1 -2.65067 -0.00087 0.00558
2 -0.00084 -2.65022 0.00032
3 -0.02600 0.00009 -2.80364
ion 112
1 -2.65099 0.00107 0.00548
2 0.00097 -2.65036 -0.00042
3 -0.02600 -0.00017 -2.80369
ion 113
1 -2.69574 0.00529 -0.00402
2 0.00536 -2.69526 0.00003
3 0.02099 -0.00011 -2.73282
ion 114
1 -2.69563 -0.00537 -0.00400
2 -0.00536 -2.69511 0.00011
3 0.02083 0.00005 -2.73273
ion 115
1 -2.65079 -0.00084 0.00566
2 -0.00080 -2.65024 0.00019
3 -0.02589 0.00009 -2.80389
ion 116
1 -2.65087 0.00105 0.00549
2 0.00102 -2.65026 -0.00022
3 -0.02607 -0.00009 -2.80384
ion 117
1 -2.69569 0.00529 -0.00394
2 0.00537 -2.69521 -0.00000
3 0.02092 0.00004 -2.73281
ion 118
1 -2.69557 -0.00532 -0.00399
2 -0.00532 -2.69521 -0.00009
3 0.02081 0.00015 -2.73282
ion 119
1 -2.65085 -0.00085 0.00561
2 -0.00094 -2.65020 0.00025
3 -0.02586 0.00016 -2.80370
ion 120
1 -2.65040 0.00104 0.00551
2 0.00101 -2.65019 -0.00018
3 -0.02594 -0.00003 -2.80354
ion 121
1 -2.69565 0.00532 -0.00401
2 0.00536 -2.69526 0.00001
3 0.02086 -0.00003 -2.73284
ion 122
1 -2.69580 -0.00536 -0.00397
2 -0.00531 -2.69527 -0.00013
3 0.02080 -0.00005 -2.73294
ion 123
1 -2.65074 -0.00094 0.00555
2 -0.00087 -2.65028 0.00029
3 -0.02591 0.00015 -2.80361
ion 124
1 -2.65056 0.00093 0.00554
2 0.00100 -2.65040 -0.00021
3 -0.02594 -0.00002 -2.80355
ion 125
1 -2.69571 0.00532 -0.00406
2 0.00535 -2.69523 0.00002
3 0.02095 -0.00005 -2.73274
ion 126
1 -2.69582 -0.00536 -0.00398
2 -0.00534 -2.69514 -0.00005
3 0.02103 0.00003 -2.73279
ion 127
1 -2.65078 -0.00082 0.00563
2 -0.00096 -2.65020 0.00026
3 -0.02598 0.00013 -2.80360
ion 128
1 -2.65096 0.00091 0.00565
2 0.00091 -2.65038 -0.00035
3 -0.02599 -0.00019 -2.80374
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 21579.9106: real time 21606.6797
4ORBIT: cpu time 0.0000: real time 0.0000
total amount of memory used by VASP MPI-rank0 2261005. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 93308. kBytes
fftplans : 113644. kBytes
grid : 202836. kBytes
one-center: 393. kBytes
wavefun : 1820824. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 21635.379
User time (sec): 21329.788
System time (sec): 305.590
Elapsed time (sec): 21665.409
Maximum memory used (kb): 11744680.
Average memory used (kb): N/A
Minor page faults: 24499865
Major page faults: 0
Voluntary context switches: 418062
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