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ufo/test/raman-extract/0/281/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 14:00:08
running 1 mpi-ranks, with 1 threads/rank, on 1 nodes
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
OpenACC runtime initialized ... 1 GPUs detected
--------------------------------------------------------------------------------------------------------
INCAR:
LWAVE = F
LCHARG = F
LELF = F
LEPSILON = T
LCALCEPS = F
PREC = Accurate
EDIFF = 1E-9
ISIF = 3
IBRION = -1
ISMEAR = 0
VOSKOWN = 1
ISYM = 0
LREAL = F
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
VRHFIN =Si: s2p2
LEXCH = PE
EATOM = 103.0669 eV, 7.5752 Ry
TITEL = PAW_PBE Si 05Jan2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 28.085; ZVAL = 4.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A)
ENMAX = 245.345; ENMIN = 184.009 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 322.069
DEXC = 0.000
RMAX = 1.950 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.993 radius for radial grids
RDEPT = 1.837 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -1785.8828 2.0000
2 0 0.50 -139.4969 2.0000
2 1 1.50 -95.5546 6.0000
3 0 0.50 -10.8127 2.0000
3 1 0.50 -4.0811 2.0000
3 2 1.50 -4.0817 0.0000
Description
l E TYP RCUT TYP RCUT
0 -10.8127223 23 1.900
0 -7.6451159 23 1.900
1 -4.0811372 23 1.900
1 2.4879257 23 1.900
2 -4.0817478 7 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
VRHFIN =C: s2p2
LEXCH = PE
EATOM = 147.1560 eV, 10.8157 Ry
TITEL = PAW_PBE C 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 12.011; ZVAL = 4.000 mass and valenz
RCORE = 1.500 outmost cutoff radius
RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 644.873
DEXC = 0.000
RMAX = 1.529 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.501 radius for radial grids
RDEPT = 1.300 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -273.3789 2.0000
2 0 0.50 -13.7508 2.0000
2 1 0.50 -5.2854 2.0000
3 2 1.50 -5.4423 0.0000
Description
l E TYP RCUT TYP RCUT
0 -13.7508458 23 1.200
0 -8.2022199 23 1.200
1 -5.2854383 23 1.500
1 34.0145650 23 1.500
2 -5.4423304 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: some random comment to make VASP happy
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
VTST: version 4.1, (05/19/21)
CHAIN: initializing optimizer
OPT: Using VASP Dynamics algorithm
CHAIN: Read ICHAIN 0
POSCAR: some random comment to make VASP happy
positions in direct lattice
No initial velocities read in
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.083 0.250- 67 1.88 83 1.88 65 1.90 71 1.92 29 3.09 13 3.09 21 3.09 5 3.09
17 3.09 49 3.09 4 3.09 20 3.09 7 3.09 19 3.09 3 3.09 8 3.10
2 0.125 0.417 0.750- 92 1.88 76 1.88 66 1.90 72 1.92 6 3.09 14 3.09 22 3.09 30 3.09
18 3.09 50 3.09 27 3.09 11 3.09 8 3.09 12 3.09 28 3.09 7 3.10
3 1.000 0.999 1.000- 122 1.88 74 1.88 67 1.90 70 1.91 55 3.09 63 3.09 7 3.09 15 3.09
51 3.09 19 3.09 58 3.09 10 3.09 13 3.09 49 3.09 1 3.09 6 3.10
4 0.000 0.001 0.500- 65 1.88 113 1.88 68 1.90 77 1.91 8 3.09 56 3.09 20 3.09 52 3.09
16 3.09 64 3.09 1 3.09 49 3.09 6 3.09 10 3.09 58 3.09 13 3.10
5 1.000 0.333 0.250- 119 1.88 71 1.88 69 1.90 75 1.92 57 3.09 9 3.09 49 3.09 1 3.09
53 3.09 21 3.09 56 3.09 8 3.09 11 3.09 55 3.09 7 3.09 12 3.10
6 0.000 0.167 0.750- 72 1.88 120 1.88 70 1.90 68 1.92 2 3.09 10 3.09 50 3.09 58 3.09
22 3.09 54 3.09 7 3.09 55 3.09 4 3.09 8 3.09 56 3.09 3 3.10
7 0.125 0.249 1.000- 70 1.88 86 1.88 71 1.90 66 1.91 19 3.09 27 3.09 3 3.09 11 3.09
23 3.09 55 3.09 6 3.09 22 3.09 1 3.09 21 3.09 5 3.09 2 3.10
8 0.125 0.251 0.500- 85 1.88 69 1.88 72 1.90 65 1.91 4 3.09 20 3.09 12 3.09 28 3.09
24 3.09 56 3.09 21 3.09 5 3.09 2 3.09 6 3.09 22 3.09 1 3.10
9 0.125 0.583 0.250- 75 1.88 91 1.88 73 1.90 79 1.92 21 3.09 29 3.09 5 3.09 13 3.09
25 3.09 57 3.09 12 3.09 28 3.09 15 3.09 27 3.09 11 3.09 16 3.10
10 0.125 0.917 0.750- 84 1.88 68 1.88 74 1.90 80 1.92 6 3.09 14 3.09 22 3.09 30 3.09
26 3.09 58 3.09 19 3.09 3 3.09 16 3.09 4 3.09 20 3.09 15 3.10
11 1.000 0.499 1.000- 114 1.88 66 1.88 75 1.90 78 1.91 55 3.09 63 3.09 7 3.09 15 3.09
59 3.09 27 3.09 50 3.09 2 3.09 5 3.09 57 3.09 9 3.09 14 3.10
12 0.000 0.501 0.500- 73 1.88 121 1.88 76 1.90 69 1.91 8 3.09 16 3.09 56 3.09 64 3.09
28 3.09 60 3.09 9 3.09 57 3.09 14 3.09 2 3.09 50 3.09 5 3.10
13 1.000 0.833 0.250- 127 1.88 79 1.88 77 1.90 67 1.92 49 3.09 1 3.09 57 3.09 9 3.09
61 3.09 29 3.09 64 3.09 16 3.09 3 3.09 63 3.09 15 3.09 4 3.10
14 0.000 0.667 0.750- 80 1.88 128 1.88 78 1.90 76 1.92 2 3.09 10 3.09 50 3.09 58 3.09
30 3.09 62 3.09 15 3.09 63 3.09 12 3.09 16 3.09 64 3.09 11 3.10
15 0.125 0.749 1.000- 78 1.88 94 1.88 79 1.90 74 1.91 19 3.09 27 3.09 3 3.09 11 3.09
31 3.09 63 3.09 14 3.09 30 3.09 9 3.09 29 3.09 13 3.09 10 3.10
16 0.125 0.751 0.500- 93 1.88 77 1.88 80 1.90 73 1.91 12 3.09 28 3.09 32 3.09 64 3.09
4 3.09 20 3.09 29 3.09 13 3.09 10 3.09 14 3.09 30 3.09 9 3.10
17 0.375 0.083 0.250- 83 1.88 99 1.88 81 1.90 87 1.92 29 3.09 45 3.09 37 3.09 21 3.09
1 3.09 33 3.09 20 3.09 36 3.09 23 3.09 35 3.09 19 3.09 24 3.10
18 0.375 0.417 0.750- 92 1.88 108 1.88 82 1.90 88 1.92 22 3.09 30 3.09 38 3.09 46 3.09
2 3.09 34 3.09 43 3.09 27 3.09 24 3.09 44 3.09 28 3.09 23 3.10
19 0.250 0.999 1.000- 74 1.88 90 1.88 83 1.90 86 1.91 7 3.09 15 3.09 23 3.09 31 3.09
35 3.09 3 3.09 10 3.09 26 3.09 29 3.09 17 3.09 1 3.09 22 3.10
20 0.250 0.001 0.500- 65 1.88 81 1.88 84 1.90 93 1.91 8 3.09 24 3.09 4 3.09 36 3.09
32 3.09 16 3.09 17 3.09 1 3.09 22 3.09 10 3.09 26 3.09 29 3.10
21 0.250 0.333 0.250- 71 1.88 87 1.88 85 1.90 91 1.92 9 3.09 25 3.09 17 3.09 1 3.09
37 3.09 5 3.09 8 3.09 24 3.09 27 3.09 7 3.09 23 3.09 28 3.10
22 0.250 0.167 0.750- 72 1.88 88 1.88 86 1.90 84 1.92 2 3.09 10 3.09 18 3.09 26 3.09
6 3.09 38 3.09 7 3.09 23 3.09 20 3.09 8 3.09 24 3.09 19 3.10
23 0.375 0.249 1.000- 86 1.88 102 1.88 87 1.90 82 1.91 19 3.09 27 3.09 35 3.09 43 3.09
39 3.09 7 3.09 22 3.09 38 3.09 17 3.09 37 3.09 21 3.09 18 3.10
24 0.375 0.251 0.500- 85 1.88 101 1.88 88 1.90 81 1.91 20 3.09 36 3.09 28 3.09 44 3.09
40 3.09 8 3.09 21 3.09 37 3.09 18 3.09 22 3.09 38 3.09 17 3.10
25 0.375 0.583 0.250- 91 1.88 107 1.88 89 1.90 95 1.92 21 3.09 29 3.09 37 3.09 45 3.09
41 3.09 9 3.09 44 3.09 28 3.09 31 3.09 27 3.09 43 3.09 32 3.10
26 0.375 0.917 0.750- 84 1.88 100 1.88 90 1.90 96 1.92 22 3.09 30 3.09 38 3.09 46 3.09
42 3.09 10 3.09 35 3.09 19 3.09 32 3.09 36 3.09 20 3.09 31 3.10
27 0.250 0.499 1.000- 66 1.88 82 1.88 91 1.90 94 1.91 7 3.09 15 3.09 23 3.09 31 3.09
43 3.09 11 3.09 18 3.09 2 3.09 21 3.09 9 3.09 25 3.09 30 3.10
28 0.250 0.501 0.500- 73 1.88 89 1.88 92 1.90 85 1.91 8 3.09 16 3.09 24 3.09 32 3.09
12 3.09 44 3.09 9 3.09 25 3.09 30 3.09 18 3.09 2 3.09 21 3.10
29 0.250 0.833 0.250- 79 1.88 95 1.88 93 1.90 83 1.92 1 3.09 17 3.09 9 3.09 25 3.09
45 3.09 13 3.09 32 3.09 16 3.09 19 3.09 15 3.09 31 3.09 20 3.10
30 0.250 0.667 0.750- 80 1.88 96 1.88 94 1.90 92 1.92 2 3.09 10 3.09 18 3.09 26 3.09
14 3.09 46 3.09 31 3.09 15 3.09 28 3.09 32 3.09 16 3.09 27 3.10
31 0.375 0.749 1.000- 94 1.88 110 1.88 95 1.90 90 1.91 19 3.09 27 3.09 35 3.09 43 3.09
15 3.09 47 3.09 46 3.09 30 3.09 25 3.09 29 3.09 45 3.09 26 3.10
32 0.375 0.751 0.500- 93 1.88 109 1.88 96 1.90 89 1.91 28 3.09 44 3.09 16 3.09 48 3.09
20 3.09 36 3.09 45 3.09 29 3.09 26 3.09 46 3.09 30 3.09 25 3.10
33 0.625 0.083 0.250- 99 1.88 115 1.88 97 1.90 103 1.92 45 3.09 61 3.09 53 3.09 37 3.09
17 3.09 49 3.09 36 3.09 52 3.09 39 3.09 51 3.09 35 3.09 40 3.10
34 0.625 0.417 0.750- 108 1.88 124 1.88 98 1.90 104 1.92 38 3.09 46 3.09 54 3.09 62 3.09
18 3.09 50 3.09 59 3.09 43 3.09 40 3.09 60 3.09 44 3.09 39 3.10
35 0.500 0.999 1.000- 90 1.88 106 1.88 99 1.90 102 1.91 23 3.09 31 3.09 39 3.09 47 3.09
19 3.09 51 3.09 26 3.09 42 3.09 45 3.09 33 3.09 17 3.09 38 3.10
36 0.500 0.001 0.500- 81 1.88 97 1.88 100 1.90 109 1.91 24 3.09 40 3.09 20 3.09 52 3.09
48 3.09 32 3.09 33 3.09 17 3.09 38 3.09 26 3.09 42 3.09 45 3.10
37 0.500 0.333 0.250- 87 1.88 103 1.88 101 1.90 107 1.92 25 3.09 41 3.09 33 3.09 17 3.09
21 3.09 53 3.09 24 3.09 40 3.09 43 3.09 23 3.09 39 3.09 44 3.10
38 0.500 0.167 0.750- 88 1.88 104 1.88 102 1.90 100 1.92 18 3.09 26 3.09 34 3.09 42 3.09
22 3.09 54 3.09 23 3.09 39 3.09 36 3.09 24 3.09 40 3.09 35 3.10
39 0.625 0.249 1.000- 102 1.88 118 1.88 103 1.90 98 1.91 35 3.09 43 3.09 51 3.09 59 3.09
55 3.09 23 3.09 38 3.09 54 3.09 33 3.09 53 3.09 37 3.09 34 3.10
40 0.625 0.251 0.500- 101 1.88 117 1.88 104 1.90 97 1.91 36 3.09 52 3.09 44 3.09 60 3.09
56 3.09 24 3.09 37 3.09 53 3.09 34 3.09 38 3.09 54 3.09 33 3.10
41 0.625 0.583 0.250- 107 1.88 123 1.88 105 1.90 111 1.92 37 3.09 45 3.09 53 3.09 61 3.09
57 3.09 25 3.09 60 3.09 44 3.09 47 3.09 43 3.09 59 3.09 48 3.10
42 0.625 0.917 0.750- 100 1.88 116 1.88 106 1.90 112 1.92 38 3.09 46 3.09 54 3.09 62 3.09
58 3.09 26 3.09 51 3.09 35 3.09 48 3.09 52 3.09 36 3.09 47 3.10
43 0.500 0.499 1.000- 82 1.88 98 1.88 107 1.90 110 1.91 23 3.09 31 3.09 39 3.09 47 3.09
27 3.09 59 3.09 34 3.09 18 3.09 37 3.09 25 3.09 41 3.09 46 3.10
44 0.500 0.501 0.500- 89 1.88 105 1.88 108 1.90 101 1.91 24 3.09 32 3.09 40 3.09 48 3.09
28 3.09 60 3.09 25 3.09 41 3.09 46 3.09 34 3.09 18 3.09 37 3.10
45 0.500 0.833 0.250- 95 1.88 111 1.88 109 1.90 99 1.92 17 3.09 33 3.09 25 3.09 41 3.09
29 3.09 61 3.09 48 3.09 32 3.09 35 3.09 31 3.09 47 3.09 36 3.10
46 0.500 0.667 0.750- 96 1.88 112 1.88 110 1.90 108 1.92 18 3.09 26 3.09 34 3.09 42 3.09
30 3.09 62 3.09 47 3.09 31 3.09 44 3.09 48 3.09 32 3.09 43 3.10
47 0.625 0.749 1.000- 110 1.88 126 1.88 111 1.90 106 1.91 35 3.09 43 3.09 51 3.09 59 3.09
31 3.09 63 3.09 62 3.09 46 3.09 41 3.09 45 3.09 61 3.09 42 3.10
48 0.625 0.751 0.500- 109 1.88 125 1.88 112 1.90 105 1.91 44 3.09 60 3.09 32 3.09 64 3.09
36 3.09 52 3.09 61 3.09 45 3.09 42 3.09 62 3.09 46 3.09 41 3.10
49 0.875 0.083 0.250- 115 1.88 67 1.88 113 1.90 119 1.92 13 3.09 61 3.09 5 3.09 53 3.09
1 3.09 33 3.09 52 3.09 4 3.09 55 3.09 3 3.09 51 3.09 56 3.10
50 0.875 0.417 0.750- 76 1.88 124 1.88 114 1.90 120 1.92 54 3.09 62 3.09 6 3.09 14 3.09
2 3.09 34 3.09 11 3.09 59 3.09 56 3.09 60 3.09 12 3.09 55 3.10
51 0.750 0.999 1.000- 106 1.88 122 1.88 115 1.90 118 1.91 39 3.09 47 3.09 55 3.09 63 3.09
3 3.09 35 3.09 58 3.09 42 3.09 61 3.09 33 3.09 49 3.09 54 3.10
52 0.750 0.001 0.500- 97 1.88 113 1.88 116 1.90 125 1.91 40 3.09 56 3.09 36 3.09 4 3.09
48 3.09 64 3.09 33 3.09 49 3.09 54 3.09 58 3.09 42 3.09 61 3.10
53 0.750 0.333 0.250- 103 1.88 119 1.88 117 1.90 123 1.92 41 3.09 57 3.09 49 3.09 33 3.09
5 3.09 37 3.09 56 3.09 40 3.09 59 3.09 55 3.09 39 3.09 60 3.10
54 0.750 0.167 0.750- 104 1.88 120 1.88 118 1.90 116 1.92 34 3.09 42 3.09 50 3.09 58 3.09
38 3.09 6 3.09 55 3.09 39 3.09 52 3.09 56 3.09 40 3.09 51 3.10
55 0.875 0.249 1.000- 118 1.88 70 1.88 119 1.90 114 1.91 3 3.09 11 3.09 51 3.09 59 3.09
7 3.09 39 3.09 54 3.09 6 3.09 49 3.09 5 3.09 53 3.09 50 3.10
56 0.875 0.251 0.500- 69 1.88 117 1.88 120 1.90 113 1.91 52 3.09 4 3.09 60 3.09 12 3.09
8 3.09 40 3.09 5 3.09 53 3.09 50 3.09 54 3.09 6 3.09 49 3.10
57 0.875 0.583 0.250- 123 1.88 75 1.88 121 1.90 127 1.92 5 3.09 13 3.09 53 3.09 61 3.09
9 3.09 41 3.09 60 3.09 12 3.09 63 3.09 11 3.09 59 3.09 64 3.10
58 0.875 0.917 0.750- 68 1.88 116 1.88 122 1.90 128 1.92 54 3.09 62 3.09 6 3.09 14 3.09
10 3.09 42 3.09 3 3.09 51 3.09 64 3.09 52 3.09 4 3.09 63 3.10
59 0.750 0.499 1.000- 98 1.88 114 1.88 123 1.90 126 1.91 39 3.09 47 3.09 55 3.09 63 3.09
11 3.09 43 3.09 34 3.09 50 3.09 53 3.09 57 3.09 41 3.09 62 3.10
60 0.750 0.501 0.500- 105 1.88 121 1.88 124 1.90 117 1.91 40 3.09 48 3.09 56 3.09 64 3.09
44 3.09 12 3.09 57 3.09 41 3.09 62 3.09 34 3.09 50 3.09 53 3.10
61 0.750 0.833 0.250- 111 1.88 127 1.88 125 1.90 115 1.92 33 3.09 49 3.09 41 3.09 57 3.09
13 3.09 45 3.09 48 3.09 64 3.09 51 3.09 63 3.09 47 3.09 52 3.10
62 0.750 0.667 0.750- 112 1.88 128 1.88 126 1.90 124 1.92 34 3.09 42 3.09 50 3.09 58 3.09
46 3.09 14 3.09 47 3.09 63 3.09 60 3.09 48 3.09 64 3.09 59 3.10
63 0.875 0.749 1.000- 126 1.88 78 1.88 127 1.90 122 1.91 3 3.09 11 3.09 51 3.09 59 3.09
15 3.09 47 3.09 62 3.09 14 3.09 57 3.09 13 3.09 61 3.09 58 3.10
64 0.875 0.751 0.500- 77 1.88 125 1.88 128 1.90 121 1.91 60 3.09 12 3.09 48 3.09 16 3.09
52 3.09 4 3.09 13 3.09 61 3.09 58 3.09 62 3.09 14 3.09 57 3.10
65 0.125 0.082 0.438- 4 1.88 20 1.88 1 1.90 8 1.91
66 0.125 0.418 0.938- 27 1.88 11 1.88 2 1.90 7 1.91
67 0.000 0.002 0.187- 1 1.88 49 1.88 3 1.90 13 1.92
68 1.000 0.998 0.687- 58 1.88 10 1.88 4 1.90 6 1.92
69 1.000 0.332 0.438- 56 1.88 8 1.88 5 1.90 12 1.91
70 0.000 0.168 0.938- 7 1.88 55 1.88 6 1.90 3 1.91
71 0.125 0.252 0.187- 21 1.88 5 1.88 7 1.90 1 1.92
72 0.125 0.248 0.687- 6 1.88 22 1.88 8 1.90 2 1.92
73 0.125 0.582 0.438- 12 1.88 28 1.88 9 1.90 16 1.91
74 0.125 0.918 0.938- 19 1.88 3 1.88 10 1.90 15 1.91
75 0.000 0.502 0.187- 9 1.88 57 1.88 11 1.90 5 1.92
76 1.000 0.498 0.687- 50 1.88 2 1.88 12 1.90 14 1.92
77 1.000 0.832 0.438- 64 1.88 16 1.88 13 1.90 4 1.91
78 0.000 0.668 0.938- 15 1.88 63 1.88 14 1.90 11 1.91
79 0.125 0.752 0.187- 29 1.88 13 1.88 15 1.90 9 1.92
80 0.125 0.748 0.687- 14 1.88 30 1.88 16 1.90 10 1.92
81 0.375 0.082 0.438- 20 1.88 36 1.88 17 1.90 24 1.91
82 0.375 0.418 0.938- 27 1.88 43 1.88 18 1.90 23 1.91
83 0.250 0.002 0.187- 1 1.88 17 1.88 19 1.90 29 1.92
84 0.250 0.998 0.687- 10 1.88 26 1.88 20 1.90 22 1.92
85 0.250 0.332 0.438- 8 1.88 24 1.88 21 1.90 28 1.91
86 0.250 0.168 0.938- 7 1.88 23 1.88 22 1.90 19 1.91
87 0.375 0.252 0.187- 21 1.88 37 1.88 23 1.90 17 1.92
88 0.375 0.248 0.687- 22 1.88 38 1.88 24 1.90 18 1.92
89 0.375 0.582 0.438- 28 1.88 44 1.88 25 1.90 32 1.91
90 0.375 0.918 0.938- 19 1.88 35 1.88 26 1.90 31 1.91
91 0.250 0.502 0.187- 9 1.88 25 1.88 27 1.90 21 1.92
92 0.250 0.498 0.687- 2 1.88 18 1.88 28 1.90 30 1.92
93 0.250 0.832 0.438- 16 1.88 32 1.88 29 1.90 20 1.91
94 0.250 0.668 0.938- 15 1.88 31 1.88 30 1.90 27 1.91
95 0.375 0.752 0.187- 29 1.88 45 1.88 31 1.90 25 1.92
96 0.375 0.748 0.687- 30 1.88 46 1.88 32 1.90 26 1.92
97 0.625 0.082 0.438- 36 1.88 52 1.88 33 1.90 40 1.91
98 0.625 0.418 0.938- 43 1.88 59 1.88 34 1.90 39 1.91
99 0.500 0.002 0.187- 17 1.88 33 1.88 35 1.90 45 1.92
100 0.500 0.998 0.687- 26 1.88 42 1.88 36 1.90 38 1.92
101 0.500 0.332 0.438- 24 1.88 40 1.88 37 1.90 44 1.91
102 0.500 0.168 0.938- 23 1.88 39 1.88 38 1.90 35 1.91
103 0.625 0.252 0.187- 37 1.88 53 1.88 39 1.90 33 1.92
104 0.625 0.248 0.687- 38 1.88 54 1.88 40 1.90 34 1.92
105 0.625 0.582 0.438- 44 1.88 60 1.88 41 1.90 48 1.91
106 0.625 0.918 0.938- 35 1.88 51 1.88 42 1.90 47 1.91
107 0.500 0.502 0.187- 25 1.88 41 1.88 43 1.90 37 1.92
108 0.500 0.498 0.687- 18 1.88 34 1.88 44 1.90 46 1.92
109 0.500 0.832 0.438- 32 1.88 48 1.88 45 1.90 36 1.91
110 0.500 0.668 0.938- 31 1.88 47 1.88 46 1.90 43 1.91
111 0.625 0.752 0.187- 45 1.88 61 1.88 47 1.90 41 1.92
112 0.625 0.748 0.687- 46 1.88 62 1.88 48 1.90 42 1.92
113 0.875 0.082 0.438- 52 1.88 4 1.88 49 1.90 56 1.91
114 0.875 0.418 0.938- 11 1.88 59 1.88 50 1.90 55 1.91
115 0.750 0.002 0.187- 33 1.88 49 1.88 51 1.90 61 1.92
116 0.750 0.998 0.687- 42 1.88 58 1.88 52 1.90 54 1.92
117 0.750 0.332 0.438- 40 1.88 56 1.88 53 1.90 60 1.91
118 0.750 0.168 0.938- 39 1.88 55 1.88 54 1.90 51 1.91
119 0.875 0.252 0.187- 5 1.88 53 1.88 55 1.90 49 1.92
120 0.875 0.248 0.687- 54 1.88 6 1.88 56 1.90 50 1.92
121 0.875 0.582 0.438- 60 1.88 12 1.88 57 1.90 64 1.91
122 0.875 0.918 0.938- 3 1.88 51 1.88 58 1.90 63 1.91
123 0.750 0.502 0.187- 41 1.88 57 1.88 59 1.90 53 1.92
124 0.750 0.498 0.687- 34 1.88 50 1.88 60 1.90 62 1.92
125 0.750 0.832 0.438- 48 1.88 64 1.88 61 1.90 52 1.91
126 0.750 0.668 0.938- 47 1.88 63 1.88 62 1.90 59 1.91
127 0.875 0.752 0.187- 13 1.88 61 1.88 63 1.90 57 1.92
128 0.875 0.748 0.687- 62 1.88 14 1.88 64 1.90 58 1.92
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1335.8603
direct lattice vectors reciprocal lattice vectors
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
length of vectors
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
position of ions in fractional coordinates (direct lattice)
0.125000000 0.082661800 0.249906000
0.125000000 0.417338000 0.749906000
1.000000000 0.999287000 0.999848000
0.000000000 0.000713487 0.499848000
1.000000000 0.332662000 0.249906000
0.000000000 0.167338000 0.749906000
0.125000000 0.249287000 0.999848000
0.125000000 0.250713000 0.499848000
0.125000000 0.582662000 0.249906000
0.125000000 0.917338000 0.749906000
1.000000000 0.499287000 0.999848000
0.000000000 0.500713000 0.499848000
1.000000000 0.832662000 0.249906000
0.000000000 0.667338000 0.749906000
0.125000000 0.749287000 0.999848000
0.125000000 0.750713000 0.499848000
0.375000000 0.082661800 0.249906000
0.375000000 0.417338000 0.749906000
0.250000000 0.999287000 0.999848000
0.250000000 0.000713487 0.499848000
0.250000000 0.332662000 0.249906000
0.250000000 0.167338000 0.749906000
0.375000000 0.249287000 0.999848000
0.375000000 0.250713000 0.499848000
0.375000000 0.582662000 0.249906000
0.375000000 0.917338000 0.749906000
0.250000000 0.499287000 0.999848000
0.250000000 0.500713000 0.499848000
0.250000000 0.832662000 0.249906000
0.250000000 0.667338000 0.749906000
0.375000000 0.749287000 0.999848000
0.375000000 0.750713000 0.499848000
0.625000000 0.082661800 0.249906000
0.625000000 0.417338000 0.749906000
0.500000000 0.999287000 0.999848000
0.500000000 0.000713487 0.499848000
0.500000000 0.332662000 0.249906000
0.500000000 0.167338000 0.749906000
0.625000000 0.249287000 0.999848000
0.625000000 0.250713000 0.499848000
0.625000000 0.582662000 0.249906000
0.625000000 0.917338000 0.749906000
0.500000000 0.499287000 0.999848000
0.500000000 0.500713000 0.499848000
0.500000000 0.832662000 0.249906000
0.500000000 0.667338000 0.749906000
0.625000000 0.749287000 0.999848000
0.625000000 0.750713000 0.499848000
0.875000000 0.082661800 0.249906000
0.875000000 0.417338000 0.749906000
0.750000000 0.999287000 0.999848000
0.750000000 0.000713487 0.499848000
0.750000000 0.332662000 0.249906000
0.750000000 0.167338000 0.749906000
0.875000000 0.249287000 0.999848000
0.875000000 0.250713000 0.499848000
0.875000000 0.582662000 0.249906000
0.875000000 0.917338000 0.749906000
0.750000000 0.499287000 0.999848000
0.750000000 0.500713000 0.499848000
0.750000000 0.832662000 0.249906000
0.750000000 0.667338000 0.749906000
0.875000000 0.749287000 0.999848000
0.875000000 0.750713000 0.499848000
0.125000000 0.081822400 0.437941000
0.125000000 0.418178000 0.937941000
0.000000000 0.001870000 0.187294000
1.000000000 0.998130380 0.687294000
1.000000000 0.331822000 0.437941000
0.000000000 0.168178000 0.937941000
0.125000000 0.251870000 0.187294000
0.125000000 0.248130000 0.687294000
0.125000000 0.581822000 0.437941000
0.125000000 0.918178000 0.937941000
0.000000000 0.501870000 0.187294000
1.000000000 0.498130000 0.687294000
1.000000000 0.831822000 0.437941000
0.000000000 0.668178000 0.937941000
0.125000000 0.751870000 0.187294000
0.125000000 0.748130000 0.687294000
0.375000000 0.081822400 0.437941000
0.375000000 0.418178000 0.937941000
0.250000000 0.001870000 0.187294000
0.250000000 0.998130380 0.687294000
0.250000000 0.331822000 0.437941000
0.250000000 0.168178000 0.937941000
0.375000000 0.251870000 0.187294000
0.375000000 0.248130000 0.687294000
0.375000000 0.581822000 0.437941000
0.375000000 0.918178000 0.937941000
0.250000000 0.501870000 0.187294000
0.250000000 0.498130000 0.687294000
0.250000000 0.831822000 0.437941000
0.250000000 0.668178000 0.937941000
0.375000000 0.751870000 0.187294000
0.375000000 0.748130000 0.687294000
0.625000000 0.081822400 0.437941000
0.625000000 0.418178000 0.937941000
0.500000000 0.001870000 0.187294000
0.500000000 0.998130380 0.687294000
0.500000000 0.331822000 0.437941000
0.500000000 0.168178000 0.937941000
0.625000000 0.251870000 0.187294000
0.625000000 0.248130000 0.687294000
0.625000000 0.581822000 0.437941000
0.625000000 0.918178000 0.937941000
0.500000000 0.501870000 0.187294000
0.500000000 0.498130000 0.687294000
0.500000000 0.831822000 0.437941000
0.500000000 0.668178000 0.937941000
0.625000000 0.751870000 0.187294000
0.625000000 0.748130000 0.687294000
0.875000000 0.081822400 0.437941000
0.875000000 0.418178000 0.937941000
0.750000000 0.001870000 0.187294000
0.750000000 0.998130380 0.687294000
0.750000000 0.331822000 0.437941000
0.750000000 0.168178000 0.937941000
0.875000000 0.251870000 0.187294000
0.875000000 0.248130000 0.687294000
0.875000000 0.581822000 0.437941000
0.875000000 0.918178000 0.937941000
0.750000000 0.501870000 0.187294000
0.750000000 0.498130000 0.687294000
0.750000000 0.831822000 0.437941000
0.750000000 0.668178000 0.937941000
0.875000000 0.751870000 0.187294000
0.875000000 0.748130000 0.687294000
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
----------------------------------------------------------------------------------------
KPOINTS: some comment make VASP happy
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.026985746 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.031160511 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.032971308 0.000000000 0.000000000 0.333333333
Length of vectors
0.026985746 0.031160511 0.032971308
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 14 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
0.000000 0.000000 0.333333 2.000000
0.333333 0.000000 0.333333 2.000000
-0.333333 0.000000 0.333333 2.000000
0.000000 0.333333 0.333333 2.000000
0.000000 -0.333333 0.333333 2.000000
0.333333 0.333333 0.333333 2.000000
-0.333333 -0.333333 0.333333 2.000000
-0.333333 0.333333 -0.333333 2.000000
0.333333 -0.333333 -0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.026986 0.000000 0.000000 2.000000
0.000000 0.031161 0.000000 2.000000
0.026986 0.031161 0.000000 2.000000
-0.026986 0.031161 0.000000 2.000000
0.000000 0.000000 0.032971 2.000000
0.026986 0.000000 0.032971 2.000000
-0.026986 0.000000 0.032971 2.000000
0.000000 0.031161 0.032971 2.000000
0.000000 -0.031161 0.032971 2.000000
0.026986 0.031161 0.032971 2.000000
-0.026986 -0.031161 0.032971 2.000000
-0.026986 0.031161 -0.032971 2.000000
0.026986 -0.031161 -0.032971 2.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 27 k-points in 1st BZ
the following 27 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.03703704 1 t-inv F
0.333333 0.000000 0.000000 0.03703704 2 t-inv F
0.000000 0.333333 0.000000 0.03703704 3 t-inv F
0.333333 0.333333 0.000000 0.03703704 4 t-inv F
-0.333333 0.333333 0.000000 0.03703704 5 t-inv F
0.000000 0.000000 0.333333 0.03703704 6 t-inv F
0.333333 0.000000 0.333333 0.03703704 7 t-inv F
-0.333333 0.000000 0.333333 0.03703704 8 t-inv F
0.000000 0.333333 0.333333 0.03703704 9 t-inv F
0.000000 -0.333333 0.333333 0.03703704 10 t-inv F
0.333333 0.333333 0.333333 0.03703704 11 t-inv F
-0.333333 -0.333333 0.333333 0.03703704 12 t-inv F
-0.333333 0.333333 -0.333333 0.03703704 13 t-inv F
0.333333 -0.333333 -0.333333 0.03703704 14 t-inv F
-0.333333 -0.000000 -0.000000 0.03703704 2 t-inv T
-0.000000 -0.333333 -0.000000 0.03703704 3 t-inv T
-0.333333 -0.333333 -0.000000 0.03703704 4 t-inv T
0.333333 -0.333333 -0.000000 0.03703704 5 t-inv T
-0.000000 -0.000000 -0.333333 0.03703704 6 t-inv T
-0.333333 -0.000000 -0.333333 0.03703704 7 t-inv T
0.333333 -0.000000 -0.333333 0.03703704 8 t-inv T
-0.000000 -0.333333 -0.333333 0.03703704 9 t-inv T
-0.000000 0.333333 -0.333333 0.03703704 10 t-inv T
-0.333333 -0.333333 -0.333333 0.03703704 11 t-inv T
0.333333 0.333333 -0.333333 0.03703704 12 t-inv T
0.333333 -0.333333 0.333333 0.03703704 13 t-inv T
-0.333333 0.333333 0.333333 0.03703704 14 t-inv T
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 321
number of dos NEDOS = 301 number of ions NIONS = 128
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 411600
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 10500
dimension x,y,z NGX = 84 NGY = 70 NGZ = 70
dimension x,y,z NGXF= 168 NGYF= 140 NGZF= 140
support grid NGXF= 168 NGYF= 140 NGZF= 140
ions per type = 64 64
NGX,Y,Z is equivalent to a cutoff of 11.31, 10.88, 11.51 a.u.
NGXF,Y,Z is equivalent to a cutoff of 22.61, 21.76, 23.02 a.u.
SYSTEM = unknown system
POSCAR = some random comment to make VASP happy
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 0 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 20.14 17.44 16.49*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-08 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000
Ionic relaxation
EDIFFG = 0.1E-07 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.349E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 12.01
Ionic Valenz
ZVAL = 4.00 4.00
Atomic Wigner-Seitz radii
RWIGS = -1.00 -1.00
virtual crystal weights
VCA = 1.00 1.00
NELECT = 512.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 0; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.78E-12 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 10.44 70.43
Fermi-wavevector in a.u.,A,eV,Ry = 1.189171 2.247208 19.240389 1.414129
Thomas-Fermi vector in A = 2.325285
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= T determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 65
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1335.86
direct lattice vectors reciprocal lattice vectors
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
length of vectors
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
old parameters found on file WAVECAR:
energy-cutoff : 400.00
volume of cell : 1325.19
direct lattice vectors reciprocal lattice vectors
12.319600105 0.000000000 0.000000000 0.081171466 0.000000000 0.000000000
0.000000000 10.669086456 0.000000000 0.000000000 0.093728737 0.000000000
0.000000000 0.000000000 10.082200050 0.000000000 0.000000000 0.099184701
length of vectors
k-points in units of 2pi/SCALE and weight: some comment make VASP happy
0.00000000 0.00000000 0.00000000 0.037
0.02698575 0.00000000 0.00000000 0.074
0.00000000 0.03116051 0.00000000 0.074
0.02698575 0.03116051 0.00000000 0.074
-0.02698575 0.03116051 0.00000000 0.074
0.00000000 0.00000000 0.03297131 0.074
0.02698575 0.00000000 0.03297131 0.074
-0.02698575 0.00000000 0.03297131 0.074
0.00000000 0.03116051 0.03297131 0.074
0.00000000 -0.03116051 0.03297131 0.074
0.02698575 0.03116051 0.03297131 0.074
-0.02698575 -0.03116051 0.03297131 0.074
-0.02698575 0.03116051 -0.03297131 0.074
0.02698575 -0.03116051 -0.03297131 0.074
k-points in reciprocal lattice and weights: some comment make VASP happy
0.00000000 0.00000000 0.00000000 0.037
0.33333333 0.00000000 0.00000000 0.074
0.00000000 0.33333333 0.00000000 0.074
0.33333333 0.33333333 0.00000000 0.074
-0.33333333 0.33333333 0.00000000 0.074
0.00000000 0.00000000 0.33333333 0.074
0.33333333 0.00000000 0.33333333 0.074
-0.33333333 0.00000000 0.33333333 0.074
0.00000000 0.33333333 0.33333333 0.074
0.00000000 -0.33333333 0.33333333 0.074
0.33333333 0.33333333 0.33333333 0.074
-0.33333333 -0.33333333 0.33333333 0.074
-0.33333333 0.33333333 -0.33333333 0.074
0.33333333 -0.33333333 -0.33333333 0.074
position of ions in fractional coordinates (direct lattice)
0.12500000 0.08266180 0.24990600
0.12500000 0.41733800 0.74990600
1.00000000 0.99928700 0.99984800
0.00000000 0.00071349 0.49984800
1.00000000 0.33266200 0.24990600
0.00000000 0.16733800 0.74990600
0.12500000 0.24928700 0.99984800
0.12500000 0.25071300 0.49984800
0.12500000 0.58266200 0.24990600
0.12500000 0.91733800 0.74990600
1.00000000 0.49928700 0.99984800
0.00000000 0.50071300 0.49984800
1.00000000 0.83266200 0.24990600
0.00000000 0.66733800 0.74990600
0.12500000 0.74928700 0.99984800
0.12500000 0.75071300 0.49984800
0.37500000 0.08266180 0.24990600
0.37500000 0.41733800 0.74990600
0.25000000 0.99928700 0.99984800
0.25000000 0.00071349 0.49984800
0.25000000 0.33266200 0.24990600
0.25000000 0.16733800 0.74990600
0.37500000 0.24928700 0.99984800
0.37500000 0.25071300 0.49984800
0.37500000 0.58266200 0.24990600
0.37500000 0.91733800 0.74990600
0.25000000 0.49928700 0.99984800
0.25000000 0.50071300 0.49984800
0.25000000 0.83266200 0.24990600
0.25000000 0.66733800 0.74990600
0.37500000 0.74928700 0.99984800
0.37500000 0.75071300 0.49984800
0.62500000 0.08266180 0.24990600
0.62500000 0.41733800 0.74990600
0.50000000 0.99928700 0.99984800
0.50000000 0.00071349 0.49984800
0.50000000 0.33266200 0.24990600
0.50000000 0.16733800 0.74990600
0.62500000 0.24928700 0.99984800
0.62500000 0.25071300 0.49984800
0.62500000 0.58266200 0.24990600
0.62500000 0.91733800 0.74990600
0.50000000 0.49928700 0.99984800
0.50000000 0.50071300 0.49984800
0.50000000 0.83266200 0.24990600
0.50000000 0.66733800 0.74990600
0.62500000 0.74928700 0.99984800
0.62500000 0.75071300 0.49984800
0.87500000 0.08266180 0.24990600
0.87500000 0.41733800 0.74990600
0.75000000 0.99928700 0.99984800
0.75000000 0.00071349 0.49984800
0.75000000 0.33266200 0.24990600
0.75000000 0.16733800 0.74990600
0.87500000 0.24928700 0.99984800
0.87500000 0.25071300 0.49984800
0.87500000 0.58266200 0.24990600
0.87500000 0.91733800 0.74990600
0.75000000 0.49928700 0.99984800
0.75000000 0.50071300 0.49984800
0.75000000 0.83266200 0.24990600
0.75000000 0.66733800 0.74990600
0.87500000 0.74928700 0.99984800
0.87500000 0.75071300 0.49984800
0.12500000 0.08182240 0.43794100
0.12500000 0.41817800 0.93794100
0.00000000 0.00187000 0.18729400
1.00000000 0.99813038 0.68729400
1.00000000 0.33182200 0.43794100
0.00000000 0.16817800 0.93794100
0.12500000 0.25187000 0.18729400
0.12500000 0.24813000 0.68729400
0.12500000 0.58182200 0.43794100
0.12500000 0.91817800 0.93794100
0.00000000 0.50187000 0.18729400
1.00000000 0.49813000 0.68729400
1.00000000 0.83182200 0.43794100
0.00000000 0.66817800 0.93794100
0.12500000 0.75187000 0.18729400
0.12500000 0.74813000 0.68729400
0.37500000 0.08182240 0.43794100
0.37500000 0.41817800 0.93794100
0.25000000 0.00187000 0.18729400
0.25000000 0.99813038 0.68729400
0.25000000 0.33182200 0.43794100
0.25000000 0.16817800 0.93794100
0.37500000 0.25187000 0.18729400
0.37500000 0.24813000 0.68729400
0.37500000 0.58182200 0.43794100
0.37500000 0.91817800 0.93794100
0.25000000 0.50187000 0.18729400
0.25000000 0.49813000 0.68729400
0.25000000 0.83182200 0.43794100
0.25000000 0.66817800 0.93794100
0.37500000 0.75187000 0.18729400
0.37500000 0.74813000 0.68729400
0.62500000 0.08182240 0.43794100
0.62500000 0.41817800 0.93794100
0.50000000 0.00187000 0.18729400
0.50000000 0.99813038 0.68729400
0.50000000 0.33182200 0.43794100
0.50000000 0.16817800 0.93794100
0.62500000 0.25187000 0.18729400
0.62500000 0.24813000 0.68729400
0.62500000 0.58182200 0.43794100
0.62500000 0.91817800 0.93794100
0.50000000 0.50187000 0.18729400
0.50000000 0.49813000 0.68729400
0.50000000 0.83182200 0.43794100
0.50000000 0.66817800 0.93794100
0.62500000 0.75187000 0.18729400
0.62500000 0.74813000 0.68729400
0.87500000 0.08182240 0.43794100
0.87500000 0.41817800 0.93794100
0.75000000 0.00187000 0.18729400
0.75000000 0.99813038 0.68729400
0.75000000 0.33182200 0.43794100
0.75000000 0.16817800 0.93794100
0.87500000 0.25187000 0.18729400
0.87500000 0.24813000 0.68729400
0.87500000 0.58182200 0.43794100
0.87500000 0.91817800 0.93794100
0.75000000 0.50187000 0.18729400
0.75000000 0.49813000 0.68729400
0.75000000 0.83182200 0.43794100
0.75000000 0.66817800 0.93794100
0.87500000 0.75187000 0.18729400
0.87500000 0.74813000 0.68729400
position of ions in cartesian coordinates (Angst):
1.54402500 0.88425807 2.52649968
1.54402500 4.46438979 7.58139968
12.35220000 10.68967283 10.10826331
0.00000000 0.00763238 5.05336331
12.35220000 3.55858521 2.52649968
0.00000000 1.79006479 7.58139968
1.54402500 2.66669783 10.10826331
1.54402500 2.68195217 5.05336331
1.54402500 6.23291021 2.52649968
1.54402500 9.81303979 7.58139968
12.35220000 5.34102283 10.10826331
0.00000000 5.35627717 5.05336331
12.35220000 8.90723521 2.52649968
0.00000000 7.13871479 7.58139968
1.54402500 8.01534783 10.10826331
1.54402500 8.03060217 5.05336331
4.63207500 0.88425807 2.52649968
4.63207500 4.46438979 7.58139968
3.08805000 10.68967283 10.10826331
3.08805000 0.00763238 5.05336331
3.08805000 3.55858521 2.52649968
3.08805000 1.79006479 7.58139968
4.63207500 2.66669783 10.10826331
4.63207500 2.68195217 5.05336331
4.63207500 6.23291021 2.52649968
4.63207500 9.81303979 7.58139968
3.08805000 5.34102283 10.10826331
3.08805000 5.35627717 5.05336331
3.08805000 8.90723521 2.52649968
3.08805000 7.13871479 7.58139968
4.63207500 8.01534783 10.10826331
4.63207500 8.03060217 5.05336331
7.72012500 0.88425807 2.52649968
7.72012500 4.46438979 7.58139968
6.17610000 10.68967283 10.10826331
6.17610000 0.00763238 5.05336331
6.17610000 3.55858521 2.52649968
6.17610000 1.79006479 7.58139968
7.72012500 2.66669783 10.10826331
7.72012500 2.68195217 5.05336331
7.72012500 6.23291021 2.52649968
7.72012500 9.81303979 7.58139968
6.17610000 5.34102283 10.10826331
6.17610000 5.35627717 5.05336331
6.17610000 8.90723521 2.52649968
6.17610000 7.13871479 7.58139968
7.72012500 8.01534783 10.10826331
7.72012500 8.03060217 5.05336331
10.80817500 0.88425807 2.52649968
10.80817500 4.46438979 7.58139968
9.26415000 10.68967283 10.10826331
9.26415000 0.00763238 5.05336331
9.26415000 3.55858521 2.52649968
9.26415000 1.79006479 7.58139968
10.80817500 2.66669783 10.10826331
10.80817500 2.68195217 5.05336331
10.80817500 6.23291021 2.52649968
10.80817500 9.81303979 7.58139968
9.26415000 5.34102283 10.10826331
9.26415000 5.35627717 5.05336331
9.26415000 8.90723521 2.52649968
9.26415000 7.13871479 7.58139968
10.80817500 8.01534783 10.10826331
10.80817500 8.03060217 5.05336331
1.54402500 0.87527876 4.42749592
1.54402500 4.47337552 9.48239592
0.00000000 0.02000395 1.89350488
12.35220000 10.67730011 6.94840488
12.35220000 3.54959948 4.42749592
0.00000000 1.79905052 9.48239592
1.54402500 2.69432895 1.89350488
1.54402500 2.65432105 6.94840488
1.54402500 6.22392448 4.42749592
1.54402500 9.82202552 9.48239592
0.00000000 5.36865395 1.89350488
12.35220000 5.32864605 6.94840488
12.35220000 8.89824948 4.42749592
0.00000000 7.14770052 9.48239592
1.54402500 8.04297895 1.89350488
1.54402500 8.00297105 6.94840488
4.63207500 0.87527876 4.42749592
4.63207500 4.47337552 9.48239592
3.08805000 0.02000395 1.89350488
3.08805000 10.67730011 6.94840488
3.08805000 3.54959948 4.42749592
3.08805000 1.79905052 9.48239592
4.63207500 2.69432895 1.89350488
4.63207500 2.65432105 6.94840488
4.63207500 6.22392448 4.42749592
4.63207500 9.82202552 9.48239592
3.08805000 5.36865395 1.89350488
3.08805000 5.32864605 6.94840488
3.08805000 8.89824948 4.42749592
3.08805000 7.14770052 9.48239592
4.63207500 8.04297895 1.89350488
4.63207500 8.00297105 6.94840488
7.72012500 0.87527876 4.42749592
7.72012500 4.47337552 9.48239592
6.17610000 0.02000395 1.89350488
6.17610000 10.67730011 6.94840488
6.17610000 3.54959948 4.42749592
6.17610000 1.79905052 9.48239592
7.72012500 2.69432895 1.89350488
7.72012500 2.65432105 6.94840488
7.72012500 6.22392448 4.42749592
7.72012500 9.82202552 9.48239592
6.17610000 5.36865395 1.89350488
6.17610000 5.32864605 6.94840488
6.17610000 8.89824948 4.42749592
6.17610000 7.14770052 9.48239592
7.72012500 8.04297895 1.89350488
7.72012500 8.00297105 6.94840488
10.80817500 0.87527876 4.42749592
10.80817500 4.47337552 9.48239592
9.26415000 0.02000395 1.89350488
9.26415000 10.67730011 6.94840488
9.26415000 3.54959948 4.42749592
9.26415000 1.79905052 9.48239592
10.80817500 2.69432895 1.89350488
10.80817500 2.65432105 6.94840488
10.80817500 6.22392448 4.42749592
10.80817500 9.82202552 9.48239592
9.26415000 5.36865395 1.89350488
9.26415000 5.32864605 6.94840488
9.26415000 8.89824948 4.42749592
9.26415000 7.14770052 9.48239592
10.80817500 8.04297895 1.89350488
10.80817500 8.00297105 6.94840488
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 24247
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 24248
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 24261
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 24297
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 24297
k-point 6 : 0.0000 0.0000 0.3333 plane waves: 24299
k-point 7 : 0.3333 0.0000 0.3333 plane waves: 24272
k-point 8 : -0.3333 0.0000 0.3333 plane waves: 24272
k-point 9 : 0.0000 0.3333 0.3333 plane waves: 24251
k-point 10 : 0.0000-0.3333 0.3333 plane waves: 24251
k-point 11 : 0.3333 0.3333 0.3333 plane waves: 24258
k-point 12 : -0.3333-0.3333 0.3333 plane waves: 24258
k-point 13 : -0.3333 0.3333-0.3333 plane waves: 24258
k-point 14 : 0.3333-0.3333-0.3333 plane waves: 24258
maximum and minimum number of plane-waves per node : 24299 24247
maximum number of plane-waves: 24299
maximum index in each direction:
IXMAX= 20 IYMAX= 17 IZMAX= 16
IXMIN= -20 IYMIN= -17 IZMIN= -16
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 2261005. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 93308. kBytes
fftplans : 113644. kBytes
grid : 202836. kBytes
one-center: 393. kBytes
wavefun : 1820824. kBytes
INWAV: cpu time 0.9176: real time 0.9191
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 10036 (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 0.1610: real time 0.1617
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.1018: real time 0.1019
SETDIJ: cpu time 0.0800: real time 0.0800
EDDAV: cpu time 34.5186: real time 34.5796
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 1.5500: real time 1.5514
MIXING: cpu time 0.0518: real time 0.0519
--------------------------------------------
LOOP: cpu time 36.3075: real time 36.3700
eigenvalue-minimisations : 10526
total energy-change (2. order) :-0.9534872E+03 (-0.1187064E+03)
number of electron 511.9999970 magnetization
augmentation part -8.0584803 magnetization
Broyden mixing:
rms(total) = 0.21710E+01 rms(broyden)= 0.21707E+01
rms(prec ) = 0.22145E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.26590846
-Hartree energ DENC = -2058.28208812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.02436093
PAW double counting = 85203.50835463 -84124.84476385
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1103.83303561
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.48721172 eV
energy without entropy = -953.48721172 energy(sigma->0) = -953.48721172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
POTLOK: cpu time 0.0885: real time 0.0886
SETDIJ: cpu time 0.0804: real time 0.0805
EDDAV: cpu time 33.9736: real time 34.0319
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 1.5291: real time 1.5312
MIXING: cpu time 0.0468: real time 0.0467
--------------------------------------------
LOOP: cpu time 35.7238: real time 35.7843
eigenvalue-minimisations : 10640
total energy-change (2. order) :-0.1077058E+02 (-0.1216718E+02)
number of electron 511.9999968 magnetization
augmentation part -7.7956679 magnetization
Broyden mixing:
rms(total) = 0.16358E+01 rms(broyden)= 0.16358E+01
rms(prec ) = 0.16574E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7365
1.7365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.26590846
-Hartree energ DENC = -2039.88296621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.74901227
PAW double counting = 80498.44117162 -79419.64026282
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1075.80136885
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25778722 eV
energy without entropy = -964.25778722 energy(sigma->0) = -964.25778722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
POTLOK: cpu time 0.0858: real time 0.0859
SETDIJ: cpu time 0.0803: real time 0.0805
EDDAV: cpu time 34.0843: real time 34.1433
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 1.5435: real time 1.5445
MIXING: cpu time 0.0557: real time 0.0559
--------------------------------------------
LOOP: cpu time 35.8551: real time 35.9156
eigenvalue-minimisations : 10552
total energy-change (2. order) : 0.4018427E+00 (-0.3562298E+00)
number of electron 511.9999969 magnetization
augmentation part -7.8999808 magnetization
Broyden mixing:
rms(total) = 0.54930E+00 rms(broyden)= 0.54930E+00
rms(prec ) = 0.55050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7338
0.9828 2.4847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.26590846
-Hartree energ DENC = -2062.07089657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.38826994
PAW double counting = 70741.07529593 -69662.69690184
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1097.17439892
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.85594455 eV
energy without entropy = -963.85594455 energy(sigma->0) = -963.85594455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
POTLOK: cpu time 0.0855: real time 0.0854
SETDIJ: cpu time 0.0806: real time 0.0806
EDDAV: cpu time 35.4670: real time 35.5215
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 1.5328: real time 1.5333
MIXING: cpu time 0.0457: real time 0.0457
--------------------------------------------
LOOP: cpu time 37.2170: real time 37.2720
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.5834069E-01 (-0.5884252E-01)
number of electron 511.9999969 magnetization
augmentation part -7.9161408 magnetization
Broyden mixing:
rms(total) = 0.10281E+00 rms(broyden)= 0.10280E+00
rms(prec ) = 0.11743E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6184
2.4897 0.9913 1.3741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.26590846
-Hartree energ DENC = -2062.74505591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.43308163
PAW double counting = 66199.66053106 -65121.46705877
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1097.93032767
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.91428524 eV
energy without entropy = -963.91428524 energy(sigma->0) = -963.91428524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
POTLOK: cpu time 0.0889: real time 0.0889
SETDIJ: cpu time 0.0837: real time 0.0837
EDDAV: cpu time 34.1144: real time 34.1852
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 1.5086: real time 1.5098
MIXING: cpu time 0.0560: real time 0.0562
--------------------------------------------
LOOP: cpu time 35.8570: real time 35.9292
eigenvalue-minimisations : 10464
total energy-change (2. order) : 0.2267752E-01 (-0.9254412E-02)
number of electron 511.9999969 magnetization
augmentation part -7.8781340 magnetization
Broyden mixing:
rms(total) = 0.36383E-01 rms(broyden)= 0.36375E-01
rms(prec ) = 0.38287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6173
2.5992 0.9715 1.4493 1.4493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.26590846
-Hartree energ DENC = -2057.78337518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.05372311
PAW double counting = 65967.84365286 -64889.63676271
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1093.35726511
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.89160772 eV
energy without entropy = -963.89160772 energy(sigma->0) = -963.89160772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0898: real time 0.0900
SETDIJ: cpu time 0.0818: real time 0.0819
EDDAV: cpu time 34.1127: real time 34.1770
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 1.5024: real time 1.5037
MIXING: cpu time 0.0580: real time 0.0581
--------------------------------------------
LOOP: cpu time 35.8499: real time 35.9159
eigenvalue-minimisations : 10392
total energy-change (2. order) :-0.3968952E-03 (-0.1223131E-02)
number of electron 511.9999969 magnetization
augmentation part -7.8836884 magnetization
Broyden mixing:
rms(total) = 0.11513E-01 rms(broyden)= 0.11512E-01
rms(prec ) = 0.12499E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5478
2.5472 1.5431 1.5431 1.0528 1.0528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.26590846
-Hartree energ DENC = -2059.06330895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.14911129
PAW double counting = 65834.50981524 -64756.30705192
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.54554066
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.89200462 eV
energy without entropy = -963.89200462 energy(sigma->0) = -963.89200462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0873: real time 0.0875
SETDIJ: cpu time 0.0818: real time 0.0817
EDDAV: cpu time 34.6583: real time 34.7256
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 1.5110: real time 1.5108
MIXING: cpu time 0.0565: real time 0.0565
--------------------------------------------
LOOP: cpu time 36.4001: real time 36.4674
eigenvalue-minimisations : 10672
total energy-change (2. order) : 0.1033695E-03 (-0.1078800E-03)
number of electron 511.9999969 magnetization
augmentation part -7.8828325 magnetization
Broyden mixing:
rms(total) = 0.30013E-02 rms(broyden)= 0.30006E-02
rms(prec ) = 0.31837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4981
2.5735 1.6760 1.6760 0.9247 1.0693 1.0693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.26590846
-Hartree energ DENC = -2058.82372193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13227111
PAW double counting = 65886.59008600 -64808.38153284
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.31710734
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.89190125 eV
energy without entropy = -963.89190125 energy(sigma->0) = -963.89190125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0876: real time 0.0877
SETDIJ: cpu time 0.0797: real time 0.0798
EDDAV: cpu time 34.0831: real time 34.1578
DOS: cpu time 0.0056: real time 0.0055
CHARGE: cpu time 1.5388: real time 1.5411
MIXING: cpu time 0.0515: real time 0.0517
--------------------------------------------
LOOP: cpu time 35.8464: real time 35.9236
eigenvalue-minimisations : 10424
total energy-change (2. order) :-0.9575531E-05 (-0.1289293E-04)
number of electron 511.9999969 magnetization
augmentation part -7.8827342 magnetization
Broyden mixing:
rms(total) = 0.15336E-02 rms(broyden)= 0.15335E-02
rms(prec ) = 0.16650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4433
2.5516 1.6736 1.6736 0.9882 0.9882 1.1141 1.1141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.26590846
-Hartree energ DENC = -2058.81711066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13214038
PAW double counting = 65886.34675342 -64808.13708820
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.30950517
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.89191082 eV
energy without entropy = -963.89191082 energy(sigma->0) = -963.89191082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0882: real time 0.0885
SETDIJ: cpu time 0.0809: real time 0.0810
EDDAV: cpu time 34.5087: real time 34.5634
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 1.5339: real time 1.5360
MIXING: cpu time 0.0597: real time 0.0598
--------------------------------------------
LOOP: cpu time 36.2768: real time 36.3343
eigenvalue-minimisations : 10600
total energy-change (2. order) : 0.9093653E-06 (-0.1802082E-05)
number of electron 511.9999969 magnetization
augmentation part -7.8823088 magnetization
Broyden mixing:
rms(total) = 0.66322E-03 rms(broyden)= 0.66310E-03
rms(prec ) = 0.68274E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4764
2.5534 1.9194 1.9194 0.9592 1.0594 1.1365 1.1320 1.1320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.26590846
-Hartree energ DENC = -2058.77245551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12908481
PAW double counting = 65894.95262786 -64816.74203898
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.26698283
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.89190991 eV
energy without entropy = -963.89190991 energy(sigma->0) = -963.89190991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0859: real time 0.0860
SETDIJ: cpu time 0.0819: real time 0.0820
EDDAV: cpu time 33.8022: real time 33.8630
DOS: cpu time 0.0057: real time 0.0056
CHARGE: cpu time 1.5368: real time 1.5369
MIXING: cpu time 0.0370: real time 0.0369
--------------------------------------------
LOOP: cpu time 35.5495: real time 35.6104
eigenvalue-minimisations : 10344
total energy-change (2. order) : 0.2149175E-06 (-0.2248012E-06)
number of electron 511.9999969 magnetization
augmentation part -7.8823958 magnetization
Broyden mixing:
rms(total) = 0.23550E-03 rms(broyden)= 0.23547E-03
rms(prec ) = 0.25360E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4796
2.5380 2.5380 1.6071 1.6071 1.0676 1.0676 0.9655 0.9655 0.9598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.26590846
-Hartree energ DENC = -2058.77876847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12988210
PAW double counting = 65898.95911574 -64820.74789662
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.27186848
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.89190970 eV
energy without entropy = -963.89190970 energy(sigma->0) = -963.89190970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0922: real time 0.0923
SETDIJ: cpu time 0.0801: real time 0.0801
EDDAV: cpu time 33.8189: real time 33.8848
DOS: cpu time 0.0056: real time 0.0056
CHARGE: cpu time 1.5869: real time 1.5894
MIXING: cpu time 0.0760: real time 0.0762
--------------------------------------------
LOOP: cpu time 35.6598: real time 35.7284
eigenvalue-minimisations : 10312
total energy-change (2. order) :-0.1287774E-06 (-0.3827394E-07)
number of electron 511.9999969 magnetization
augmentation part -7.8823046 magnetization
Broyden mixing:
rms(total) = 0.74344E-04 rms(broyden)= 0.74325E-04
rms(prec ) = 0.79641E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4578
2.6058 2.6058 1.6438 1.6438 1.0752 1.0752 0.9301 0.9301 1.0339 1.0339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.26590846
-Hartree energ DENC = -2058.76316064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12884545
PAW double counting = 65900.76852787 -64822.55702958
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.25701800
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.89190983 eV
energy without entropy = -963.89190983 energy(sigma->0) = -963.89190983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0858: real time 0.0860
SETDIJ: cpu time 0.0804: real time 0.0807
EDDAV: cpu time 34.5781: real time 34.6811
DOS: cpu time 0.0057: real time 0.0057
CHARGE: cpu time 1.5537: real time 1.5559
MIXING: cpu time 0.0686: real time 0.0687
--------------------------------------------
LOOP: cpu time 36.3722: real time 36.4781
eigenvalue-minimisations : 10463
total energy-change (2. order) : 0.5399920E-07 (-0.3564166E-08)
number of electron 511.9999969 magnetization
augmentation part -7.8823038 magnetization
Broyden mixing:
rms(total) = 0.55359E-04 rms(broyden)= 0.55356E-04
rms(prec ) = 0.58711E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5255
2.7913 2.4758 2.3531 1.5765 1.5765 1.0574 1.0574 1.0941 0.9850 0.9850
0.8284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.26590846
-Hartree energ DENC = -2058.76548098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12905107
PAW double counting = 65900.80993280 -64822.59843723
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.25913548
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.89190977 eV
energy without entropy = -963.89190977 energy(sigma->0) = -963.89190977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0851: real time 0.0852
SETDIJ: cpu time 0.0821: real time 0.0823
EDDAV: cpu time 33.6908: real time 33.7646
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 1.5380: real time 1.5408
MIXING: cpu time 0.0447: real time 0.0448
--------------------------------------------
LOOP: cpu time 35.4461: real time 35.5232
eigenvalue-minimisations : 10238
total energy-change (2. order) : 0.6423306E-07 (-0.2587578E-08)
number of electron 511.9999969 magnetization
augmentation part -7.8823324 magnetization
Broyden mixing:
rms(total) = 0.18267E-04 rms(broyden)= 0.18260E-04
rms(prec ) = 0.21890E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4623
2.6551 2.3906 2.3906 1.6014 1.4005 1.0377 1.0377 1.1112 1.1112 0.9609
0.9609 0.8905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.26590846
-Hartree energ DENC = -2058.76955331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12937649
PAW double counting = 65900.61809802 -64822.40664617
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.26292619
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.89190971 eV
energy without entropy = -963.89190971 energy(sigma->0) = -963.89190971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.0845: real time 0.0846
SETDIJ: cpu time 0.0803: real time 0.0805
EDDAV: cpu time 31.2678: real time 31.3477
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 1.4941: real time 1.4967
MIXING: cpu time 0.0588: real time 0.0590
--------------------------------------------
LOOP: cpu time 32.9910: real time 33.0739
eigenvalue-minimisations : 9310
total energy-change (2. order) :-0.2982711E-07 (-0.5823576E-09)
number of electron 511.9999969 magnetization
augmentation part -7.8823213 magnetization
Broyden mixing:
rms(total) = 0.34394E-05 rms(broyden)= 0.34373E-05
rms(prec ) = 0.38825E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4757
2.6817 2.5307 2.5307 1.5986 1.5986 1.2076 1.2076 1.0430 1.0430 0.9987
0.9578 0.9578 0.8281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.26590846
-Hartree energ DENC = -2058.76793446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12925029
PAW double counting = 65900.58331734 -64822.37186426
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.26143227
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.89190974 eV
energy without entropy = -963.89190974 energy(sigma->0) = -963.89190974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.0825: real time 0.0826
SETDIJ: cpu time 0.0815: real time 0.0818
EDDAV: cpu time 22.8778: real time 22.9304
DOS: cpu time 0.0058: real time 0.0058
CHARGE: cpu time 1.5432: real time 1.5463
MIXING: cpu time 0.0405: real time 0.0405
--------------------------------------------
LOOP: cpu time 24.6313: real time 24.6874
eigenvalue-minimisations : 5830
total energy-change (2. order) : 0.7668859E-08 (-0.3929384E-10)
number of electron 511.9999969 magnetization
augmentation part -7.8823211 magnetization
Broyden mixing:
rms(total) = 0.22288E-05 rms(broyden)= 0.22284E-05
rms(prec ) = 0.25427E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4650
2.6196 2.5091 2.5091 1.6898 1.6898 1.3214 1.3214 1.0516 1.0516 0.9968
0.9534 0.9534 0.9216 0.9216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.26590846
-Hartree energ DENC = -2058.76808014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12926241
PAW double counting = 65900.58768016 -64822.37622810
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.26156687
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.89190973 eV
energy without entropy = -963.89190973 energy(sigma->0) = -963.89190973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.0857: real time 0.0859
SETDIJ: cpu time 0.0802: real time 0.0803
EDDAV: cpu time 23.9173: real time 23.9787
DOS: cpu time 0.0075: real time 0.0075
--------------------------------------------
LOOP: cpu time 24.0906: real time 24.1524
eigenvalue-minimisations : 5703
total energy-change (2. order) :-0.4840786E-09 (-0.1108676E-10)
number of electron 511.9999969 magnetization
augmentation part -7.8823211 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.26590846
-Hartree energ DENC = -2058.76802304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12925804
PAW double counting = 65900.58832877 -64822.37687555
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.26151298
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.89190973 eV
energy without entropy = -963.89190973 energy(sigma->0) = -963.89190973
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991
(the norm of the test charge is 1.0000)
1 -80.5176 2 -80.5176 3 -80.4759 4 -80.4759 5 -80.5176
6 -80.5176 7 -80.4759 8 -80.4759 9 -80.5176 10 -80.5176
11 -80.4759 12 -80.4759 13 -80.5176 14 -80.5176 15 -80.4759
16 -80.4759 17 -80.5176 18 -80.5176 19 -80.4759 20 -80.4759
21 -80.5176 22 -80.5176 23 -80.4759 24 -80.4759 25 -80.5176
26 -80.5176 27 -80.4759 28 -80.4759 29 -80.5176 30 -80.5176
31 -80.4759 32 -80.4759 33 -80.5176 34 -80.5176 35 -80.4759
36 -80.4759 37 -80.5176 38 -80.5176 39 -80.4759 40 -80.4759
41 -80.5176 42 -80.5176 43 -80.4759 44 -80.4759 45 -80.5176
46 -80.5176 47 -80.4759 48 -80.4759 49 -80.5176 50 -80.5176
51 -80.4759 52 -80.4759 53 -80.5176 54 -80.5176 55 -80.4759
56 -80.4759 57 -80.5176 58 -80.5176 59 -80.4759 60 -80.4759
61 -80.5176 62 -80.5176 63 -80.4759 64 -80.4759 65 -44.9022
66 -44.9022 67 -44.9634 68 -44.9634 69 -44.9022 70 -44.9022
71 -44.9633 72 -44.9633 73 -44.9022 74 -44.9022 75 -44.9634
76 -44.9634 77 -44.9022 78 -44.9022 79 -44.9634 80 -44.9634
81 -44.9022 82 -44.9022 83 -44.9634 84 -44.9634 85 -44.9022
86 -44.9022 87 -44.9633 88 -44.9633 89 -44.9022 90 -44.9022
91 -44.9634 92 -44.9634 93 -44.9022 94 -44.9022 95 -44.9634
96 -44.9634 97 -44.9022 98 -44.9022 99 -44.9634 100 -44.9634
101 -44.9022 102 -44.9022 103 -44.9633 104 -44.9633 105 -44.9022
106 -44.9022 107 -44.9634 108 -44.9634 109 -44.9022 110 -44.9022
111 -44.9634 112 -44.9634 113 -44.9022 114 -44.9022 115 -44.9634
116 -44.9634 117 -44.9022 118 -44.9022 119 -44.9633 120 -44.9633
121 -44.9022 122 -44.9022 123 -44.9634 124 -44.9634 125 -44.9022
126 -44.9022 127 -44.9634 128 -44.9634
E-fermi : 9.0605 XC(G=0): -11.3152 alpha+bet :-16.2924
Fermi energy: 9.0605286930
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -7.3382 2.00000
2 -6.5379 2.00000
3 -6.5379 2.00000
4 -6.2837 2.00000
5 -6.2837 2.00000
6 -6.1698 2.00000
7 -6.1338 2.00000
8 -5.5223 2.00000
9 -5.5223 2.00000
10 -5.5223 2.00000
11 -5.5223 2.00000
12 -5.4002 2.00000
13 -5.4002 2.00000
14 -5.3606 2.00000
15 -5.3606 2.00000
16 -5.1611 2.00000
17 -5.1611 2.00000
18 -5.1163 2.00000
19 -5.1163 2.00000
20 -4.4505 2.00000
21 -4.4505 2.00000
22 -4.4505 2.00000
23 -4.4505 2.00000
24 -4.4001 2.00000
25 -4.4001 2.00000
26 -4.4000 2.00000
27 -4.4000 2.00000
28 -4.3429 2.00000
29 -4.3429 2.00000
30 -3.9996 2.00000
31 -3.9294 2.00000
32 -3.9294 2.00000
33 -3.8069 2.00000
34 -3.4556 2.00000
35 -3.4250 2.00000
36 -3.4250 2.00000
37 -3.4033 2.00000
38 -3.4033 2.00000
39 -3.3731 2.00000
40 -3.3731 2.00000
41 -3.3299 2.00000
42 -3.3299 2.00000
43 -3.1794 2.00000
44 -3.1693 2.00000
45 -3.1693 2.00000
46 -3.1547 2.00000
47 -3.1547 2.00000
48 -2.9647 2.00000
49 -2.9647 2.00000
50 -2.9247 2.00000
51 -2.9247 2.00000
52 -2.7412 2.00000
53 -2.7412 2.00000
54 -2.4727 2.00000
55 -2.4727 2.00000
56 -2.4727 2.00000
57 -2.4727 2.00000
58 -2.4626 2.00000
59 -2.4626 2.00000
60 -2.4058 2.00000
61 -2.3979 2.00000
62 -2.3979 2.00000
63 -2.1502 2.00000
64 -2.1502 2.00000
65 -0.4856 2.00000
66 -0.4456 2.00000
67 -0.4456 2.00000
68 -0.3666 2.00000
69 -0.1463 2.00000
70 -0.1462 2.00000
71 -0.0906 2.00000
72 0.2205 2.00000
73 0.2205 2.00000
74 0.2642 2.00000
75 0.2642 2.00000
76 0.4162 2.00000
77 0.4162 2.00000
78 0.5430 2.00000
79 0.5430 2.00000
80 0.7857 2.00000
81 0.7857 2.00000
82 0.8457 2.00000
83 0.8457 2.00000
84 0.8457 2.00000
85 0.8457 2.00000
86 0.9659 2.00000
87 0.9659 2.00000
88 1.0545 2.00000
89 1.0545 2.00000
90 1.1204 2.00000
91 1.1833 2.00000
92 1.1833 2.00000
93 1.2903 2.00000
94 1.2903 2.00000
95 1.4430 2.00000
96 1.4430 2.00000
97 1.5638 2.00000
98 1.6708 2.00000
99 1.6708 2.00000
100 1.8262 2.00000
101 1.8262 2.00000
102 1.8262 2.00000
103 1.8262 2.00000
104 2.1786 2.00000
105 2.1786 2.00000
106 2.1992 2.00000
107 2.1992 2.00000
108 2.1992 2.00000
109 2.1992 2.00000
110 2.2806 2.00000
111 2.2806 2.00000
112 2.4622 2.00000
113 2.4622 2.00000
114 2.6406 2.00000
115 2.6406 2.00000
116 2.6406 2.00000
117 2.6406 2.00000
118 2.7902 2.00000
119 2.7903 2.00000
120 2.8636 2.00000
121 2.8636 2.00000
122 3.0156 2.00000
123 3.0156 2.00000
124 3.1966 2.00000
125 3.2137 2.00000
126 3.2137 2.00000
127 3.2152 2.00000
128 3.2152 2.00000
129 3.4526 2.00000
130 3.4526 2.00000
131 3.4750 2.00000
132 3.4750 2.00000
133 3.5599 2.00000
134 3.5599 2.00000
135 3.5783 2.00000
136 3.5783 2.00000
137 3.5991 2.00000
138 3.5991 2.00000
139 3.5991 2.00000
140 3.5991 2.00000
141 3.6341 2.00000
142 3.6341 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 2.5012: real time 2.5033
FORLOC: cpu time 0.0264: real time 0.0264
FORNL : cpu time 16.1051: real time 16.1039
STRESS: cpu time 27.1550: real time 27.1645
FORCOR: cpu time 0.0691: real time 0.0692
FORHAR: cpu time 0.0206: real time 0.0207
MIXING: cpu time 0.0976: real time 0.0977
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 -5908.48114 -6247.41654 -6003.53625 0.00000 0.00143 0.00000
Hartree 692.61075 651.14927 715.00814 -0.00000 0.00015 0.00000
E(xc) -1820.54389 -1818.64225 -1817.94441 -0.00000 -0.00001 0.00000
Local -1474.23527 -1110.57919 -1401.51729 -0.00000 -0.00150 -0.00000
n-local 2187.50501 2139.53817 2149.65391 -0.00000 0.00021 0.00000
augment -368.84543 -365.77391 -366.65506 -0.00000 -0.00001 0.00000
Kinetic 5995.34099 6030.95639 6015.42163 0.00000 -0.00018 -0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.54073 -10.57835 0.62038 -0.00000 0.00008 0.00000
in kB 16.24020 -12.68725 0.74405 -0.00000 0.00010 0.00000
external pressure = 1.43 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1335.86
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.472E-07 -.349E-03 -.138E+02 0.395E-12 -.246E-12 0.140E-12 0.720E-07 0.349E-03 0.138E+02 -.116E-06 0.260E-06 0.506E-06
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.54402 0.88426 2.52650 -0.000000 0.411618 0.013554
1.54402 4.46439 7.58140 0.000000 -0.411549 0.013559
12.35220 10.68967 10.10826 -0.000000 0.441912 0.010983
0.00000 0.00763 5.05336 -0.000000 -0.441992 0.010993
12.35220 3.55859 2.52650 -0.000000 0.411539 0.013559
0.00000 1.79006 7.58140 -0.000000 -0.411512 0.013573
1.54402 2.66670 10.10826 -0.000000 0.441906 0.010998
1.54402 2.68195 5.05336 0.000000 -0.441850 0.010997
1.54402 6.23291 2.52650 0.000000 0.411545 0.013560
1.54402 9.81304 7.58140 0.000000 -0.411513 0.013540
12.35220 5.34102 10.10826 -0.000000 0.441903 0.010993
0.00000 5.35628 5.05336 0.000000 -0.441909 0.010989
12.35220 8.90724 2.52650 -0.000000 0.411536 0.013566
0.00000 7.13871 7.58140 -0.000000 -0.411550 0.013562
1.54402 8.01535 10.10826 0.000000 0.441901 0.010993
1.54402 8.03060 5.05336 -0.000000 -0.441894 0.010986
4.63208 0.88426 2.52650 0.000000 0.411618 0.013554
4.63208 4.46439 7.58140 -0.000000 -0.411549 0.013559
3.08805 10.68967 10.10826 0.000000 0.441912 0.010983
3.08805 0.00763 5.05336 0.000000 -0.441992 0.010993
3.08805 3.55859 2.52650 0.000000 0.411539 0.013559
3.08805 1.79006 7.58140 0.000000 -0.411512 0.013573
4.63208 2.66670 10.10826 0.000000 0.441906 0.010998
4.63208 2.68195 5.05336 -0.000000 -0.441850 0.010997
4.63208 6.23291 2.52650 -0.000000 0.411545 0.013560
4.63208 9.81304 7.58140 -0.000000 -0.411513 0.013540
3.08805 5.34102 10.10826 0.000000 0.441903 0.010993
3.08805 5.35628 5.05336 0.000000 -0.441909 0.010989
3.08805 8.90724 2.52650 0.000000 0.411536 0.013566
3.08805 7.13871 7.58140 0.000000 -0.411550 0.013562
4.63208 8.01535 10.10826 -0.000000 0.441901 0.010993
4.63208 8.03060 5.05336 0.000000 -0.441894 0.010986
7.72012 0.88426 2.52650 0.000000 0.411618 0.013554
7.72012 4.46439 7.58140 0.000000 -0.411549 0.013559
6.17610 10.68967 10.10826 -0.000000 0.441912 0.010983
6.17610 0.00763 5.05336 -0.000000 -0.441992 0.010993
6.17610 3.55859 2.52650 -0.000000 0.411539 0.013559
6.17610 1.79006 7.58140 -0.000000 -0.411512 0.013573
7.72012 2.66670 10.10826 0.000000 0.441906 0.010998
7.72012 2.68195 5.05336 0.000000 -0.441850 0.010997
7.72012 6.23291 2.52650 -0.000000 0.411545 0.013560
7.72012 9.81304 7.58140 0.000000 -0.411513 0.013540
6.17610 5.34102 10.10826 -0.000000 0.441903 0.010993
6.17610 5.35628 5.05336 -0.000000 -0.441909 0.010989
6.17610 8.90724 2.52650 -0.000000 0.411536 0.013566
6.17610 7.13871 7.58140 -0.000000 -0.411550 0.013562
7.72012 8.01535 10.10826 0.000000 0.441901 0.010993
7.72012 8.03060 5.05336 -0.000000 -0.441894 0.010986
10.80818 0.88426 2.52650 -0.000000 0.411618 0.013554
10.80818 4.46439 7.58140 -0.000000 -0.411549 0.013559
9.26415 10.68967 10.10826 0.000000 0.441912 0.010983
9.26415 0.00763 5.05336 0.000000 -0.441992 0.010993
9.26415 3.55859 2.52650 0.000000 0.411539 0.013559
9.26415 1.79006 7.58140 0.000000 -0.411512 0.013573
10.80818 2.66670 10.10826 0.000000 0.441906 0.010998
10.80818 2.68195 5.05336 0.000000 -0.441850 0.010997
10.80818 6.23291 2.52650 -0.000000 0.411545 0.013560
10.80818 9.81304 7.58140 -0.000000 -0.411513 0.013540
9.26415 5.34102 10.10826 0.000000 0.441903 0.010993
9.26415 5.35628 5.05336 0.000000 -0.441909 0.010989
9.26415 8.90724 2.52650 0.000000 0.411536 0.013566
9.26415 7.13871 7.58140 0.000000 -0.411550 0.013562
10.80818 8.01535 10.10826 -0.000000 0.441901 0.010993
10.80818 8.03060 5.05336 0.000000 -0.441894 0.010986
1.54402 0.87528 4.42750 0.000000 0.398276 -0.010809
1.54402 4.47338 9.48240 -0.000000 -0.398338 -0.010793
0.00000 0.02000 1.89350 -0.000000 -0.492341 -0.013757
12.35220 10.67730 6.94840 -0.000000 0.492240 -0.013758
12.35220 3.54960 4.42750 -0.000000 0.398346 -0.010788
0.00000 1.79905 9.48240 -0.000000 -0.398341 -0.010790
1.54402 2.69433 1.89350 -0.000000 -0.492339 -0.013760
1.54402 2.65432 6.94840 -0.000000 0.492327 -0.013758
1.54402 6.22392 4.42750 0.000000 0.398342 -0.010791
1.54402 9.82203 9.48240 -0.000000 -0.398340 -0.010790
0.00000 5.36865 1.89350 -0.000000 -0.492318 -0.013760
12.35220 5.32865 6.94840 -0.000000 0.492325 -0.013759
12.35220 8.89825 4.42750 -0.000000 0.398394 -0.010779
0.00000 7.14770 9.48240 -0.000000 -0.398337 -0.010793
1.54402 8.04298 1.89350 -0.000000 -0.492318 -0.013763
1.54402 8.00297 6.94840 0.000000 0.492330 -0.013759
4.63208 0.87528 4.42750 -0.000000 0.398276 -0.010809
4.63208 4.47338 9.48240 -0.000000 -0.398338 -0.010793
3.08805 0.02000 1.89350 -0.000000 -0.492341 -0.013757
3.08805 10.67730 6.94840 0.000000 0.492240 -0.013758
3.08805 3.54960 4.42750 0.000000 0.398346 -0.010788
3.08805 1.79905 9.48240 0.000000 -0.398341 -0.010790
4.63208 2.69433 1.89350 -0.000000 -0.492339 -0.013760
4.63208 2.65432 6.94840 -0.000000 0.492327 -0.013758
4.63208 6.22392 4.42750 -0.000000 0.398342 -0.010791
4.63208 9.82203 9.48240 0.000000 -0.398340 -0.010790
3.08805 5.36865 1.89350 -0.000000 -0.492318 -0.013760
3.08805 5.32865 6.94840 0.000000 0.492325 -0.013759
3.08805 8.89825 4.42750 0.000000 0.398394 -0.010779
3.08805 7.14770 9.48240 -0.000000 -0.398337 -0.010793
4.63208 8.04298 1.89350 0.000000 -0.492318 -0.013763
4.63208 8.00297 6.94840 -0.000000 0.492330 -0.013759
7.72012 0.87528 4.42750 0.000000 0.398276 -0.010809
7.72012 4.47338 9.48240 -0.000000 -0.398338 -0.010793
6.17610 0.02000 1.89350 -0.000000 -0.492341 -0.013757
6.17610 10.67730 6.94840 -0.000000 0.492240 -0.013758
6.17610 3.54960 4.42750 -0.000000 0.398346 -0.010788
6.17610 1.79905 9.48240 -0.000000 -0.398341 -0.010790
7.72012 2.69433 1.89350 -0.000000 -0.492339 -0.013760
7.72012 2.65432 6.94840 0.000000 0.492327 -0.013758
7.72012 6.22392 4.42750 0.000000 0.398342 -0.010791
7.72012 9.82203 9.48240 -0.000000 -0.398340 -0.010790
6.17610 5.36865 1.89350 -0.000000 -0.492318 -0.013760
6.17610 5.32865 6.94840 -0.000000 0.492325 -0.013759
6.17610 8.89825 4.42750 -0.000000 0.398394 -0.010779
6.17610 7.14770 9.48240 -0.000000 -0.398337 -0.010793
7.72012 8.04298 1.89350 -0.000000 -0.492318 -0.013763
7.72012 8.00297 6.94840 -0.000000 0.492330 -0.013759
10.80818 0.87528 4.42750 -0.000000 0.398276 -0.010809
10.80818 4.47338 9.48240 -0.000000 -0.398338 -0.010793
9.26415 0.02000 1.89350 -0.000000 -0.492341 -0.013757
9.26415 10.67730 6.94840 -0.000000 0.492240 -0.013758
9.26415 3.54960 4.42750 0.000000 0.398346 -0.010788
9.26415 1.79905 9.48240 -0.000000 -0.398341 -0.010790
10.80818 2.69433 1.89350 -0.000000 -0.492339 -0.013760
10.80818 2.65432 6.94840 -0.000000 0.492327 -0.013758
10.80818 6.22392 4.42750 -0.000000 0.398342 -0.010791
10.80818 9.82203 9.48240 0.000000 -0.398340 -0.010790
9.26415 5.36865 1.89350 -0.000000 -0.492318 -0.013760
9.26415 5.32865 6.94840 -0.000000 0.492325 -0.013759
9.26415 8.89825 4.42750 0.000000 0.398394 -0.010779
9.26415 7.14770 9.48240 -0.000000 -0.398337 -0.010793
10.80818 8.04298 1.89350 -0.000000 -0.492318 -0.013763
10.80818 8.00297 6.94840 -0.000000 0.492330 -0.013759
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 0.008832
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -963.89190973 eV
energy without entropy= -963.89190973 energy(sigma->0) = -963.89190973
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2342: real time 0.2346
--------------------------------------------------------------------------------------------------------
stress matrix after NEB project (eV)
13.54073 -0.00000 0.00000
-0.00000 -10.57835 0.00008
0.00000 0.00008 0.62038
FORCES: max atom, RMS 0.492534 0.437697
FORCE total and by dimension 4.951973 0.492341
Stress total and by dimension 17.194115 13.540727
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
HAMIL1: cpu time 577.4185: real time 578.2272
LRDIAG: cpu time 8.8518: real time 8.8607
LRDIIS: cpu time 42.8866: real time 42.9214
--------------------------------------------
LOOP: cpu time 629.1572: real time 630.0096
free energy TOTEN = -2828.35247572 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
HAMIL1: cpu time 574.6981: real time 575.4108
LRDIAG: cpu time 8.5017: real time 8.5056
LRDIIS: cpu time 27.2816: real time 27.2951
--------------------------------------------
LOOP: cpu time 610.4812: real time 611.2113
free energy TOTEN = -1861.15559671 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
HAMIL1: cpu time 577.3890: real time 578.3394
LRDIAG: cpu time 5.5147: real time 5.5199
LRDIIS: cpu time 28.1990: real time 28.2569
--------------------------------------------
LOOP: cpu time 611.1027: real time 612.1161
free energy TOTEN = -1865.01243744 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
LRDIAG: cpu time 5.5242: real time 5.5309
LRDIIS: cpu time 29.7458: real time 29.8176
--------------------------------------------
LOOP: cpu time 35.2700: real time 35.3485
free energy TOTEN = -1865.19586283 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
LRDIAG: cpu time 5.7487: real time 5.7563
LRDIIS: cpu time 30.1376: real time 30.2118
--------------------------------------------
LOOP: cpu time 35.8864: real time 35.9681
free energy TOTEN = -1865.20551875 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
LRDIAG: cpu time 5.5208: real time 5.5270
LRDIIS: cpu time 31.4814: real time 31.5316
--------------------------------------------
LOOP: cpu time 37.0021: real time 37.0585
free energy TOTEN = -1865.20666029 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
LRDIAG: cpu time 5.5174: real time 5.5202
LRDIIS: cpu time 33.1151: real time 33.1585
--------------------------------------------
LOOP: cpu time 38.6326: real time 38.6788
free energy TOTEN = -1865.20698977 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
LRDIAG: cpu time 6.0208: real time 6.0297
LRDIIS: cpu time 34.4220: real time 34.4755
--------------------------------------------
LOOP: cpu time 40.4427: real time 40.5051
free energy TOTEN = -1865.20701235 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
LRDIAG: cpu time 5.5396: real time 5.5432
LRDIIS: cpu time 35.8280: real time 35.8706
--------------------------------------------
LOOP: cpu time 41.3676: real time 41.4139
free energy TOTEN = -1865.20700797 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
HAMIL1: cpu time 570.7337: real time 571.4490
LRDIAG: cpu time 9.0012: real time 9.0060
LRDIIS: cpu time 43.4647: real time 43.5102
--------------------------------------------
LOOP: cpu time 623.1999: real time 623.9654
free energy TOTEN = -2791.37070366 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
HAMIL1: cpu time 572.0719: real time 572.6374
LRDIAG: cpu time 8.5433: real time 8.5467
LRDIIS: cpu time 27.7259: real time 27.7416
--------------------------------------------
LOOP: cpu time 608.3412: real time 608.9258
free energy TOTEN = -1862.35080975 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
HAMIL1: cpu time 531.6731: real time 532.3588
LRDIAG: cpu time 5.0929: real time 5.0955
LRDIIS: cpu time 27.6557: real time 27.6922
--------------------------------------------
LOOP: cpu time 564.4217: real time 565.1464
free energy TOTEN = -1866.56002797 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
LRDIAG: cpu time 5.3196: real time 5.3236
LRDIIS: cpu time 28.8036: real time 28.8405
--------------------------------------------
LOOP: cpu time 34.1231: real time 34.1640
free energy TOTEN = -1866.72889374 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
LRDIAG: cpu time 5.3174: real time 5.3207
LRDIIS: cpu time 29.5636: real time 29.5952
--------------------------------------------
LOOP: cpu time 34.8809: real time 34.9158
free energy TOTEN = -1866.70844352 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
LRDIAG: cpu time 5.3434: real time 5.3471
LRDIIS: cpu time 31.0407: real time 31.0713
--------------------------------------------
LOOP: cpu time 36.3842: real time 36.4184
free energy TOTEN = -1866.71759032 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
LRDIAG: cpu time 5.1116: real time 5.1145
LRDIIS: cpu time 32.6885: real time 32.7257
--------------------------------------------
LOOP: cpu time 37.8001: real time 37.8401
free energy TOTEN = -1866.71303008 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
LRDIAG: cpu time 5.3058: real time 5.3103
LRDIIS: cpu time 33.9487: real time 33.9868
--------------------------------------------
LOOP: cpu time 39.2545: real time 39.2971
free energy TOTEN = -1866.71668380 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
LRDIAG: cpu time 5.3543: real time 5.3582
LRDIIS: cpu time 35.5639: real time 35.6164
--------------------------------------------
LOOP: cpu time 40.9182: real time 40.9747
free energy TOTEN = -1866.70709947 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
HAMIL1: cpu time 561.9959: real time 562.8393
LRDIAG: cpu time 8.4580: real time 8.4648
LRDIIS: cpu time 44.1589: real time 44.2244
--------------------------------------------
LOOP: cpu time 614.6129: real time 615.5287
free energy TOTEN = -2801.27207546 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
HAMIL1: cpu time 585.1771: real time 586.2488
LRDIAG: cpu time 9.2886: real time 9.2958
LRDIIS: cpu time 27.7591: real time 27.8230
--------------------------------------------
LOOP: cpu time 622.2249: real time 623.3677
free energy TOTEN = -1880.94492119 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
HAMIL1: cpu time 592.0471: real time 592.7175
LRDIAG: cpu time 5.9604: real time 5.9584
LRDIIS: cpu time 28.1103: real time 28.1418
--------------------------------------------
LOOP: cpu time 626.1178: real time 626.8177
free energy TOTEN = -1884.36065626 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
LRDIAG: cpu time 5.5759: real time 5.5764
LRDIIS: cpu time 29.7079: real time 29.7244
--------------------------------------------
LOOP: cpu time 35.2839: real time 35.3009
free energy TOTEN = -1884.25528012 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
LRDIAG: cpu time 5.8578: real time 5.8571
LRDIIS: cpu time 30.6962: real time 30.7129
--------------------------------------------
LOOP: cpu time 36.5539: real time 36.5699
free energy TOTEN = -1884.26816349 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
LRDIAG: cpu time 6.0248: real time 6.0246
LRDIIS: cpu time 31.7220: real time 31.7415
--------------------------------------------
LOOP: cpu time 37.7469: real time 37.7661
free energy TOTEN = -1884.27638817 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
LRDIAG: cpu time 5.5551: real time 5.5546
LRDIIS: cpu time 33.4318: real time 33.4532
--------------------------------------------
LOOP: cpu time 38.9868: real time 39.0077
free energy TOTEN = -1884.28988556 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
LRDIAG: cpu time 6.2764: real time 6.2756
LRDIIS: cpu time 35.1692: real time 35.1899
--------------------------------------------
LOOP: cpu time 41.4457: real time 41.4656
free energy TOTEN = -1884.27631085 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
LRDIAG: cpu time 5.5854: real time 5.5889
LRDIIS: cpu time 35.5569: real time 35.5806
--------------------------------------------
LOOP: cpu time 41.1423: real time 41.1694
free energy TOTEN = -1884.29371960 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 4.7185: real time 4.7208
HAMIL1: cpu time 12.9217: real time 12.9277
LRDIAG: cpu time 5.7480: real time 5.7501
LRDIIS: cpu time 31.4856: real time 31.5048
LRDIAG: cpu time 8.2556: real time 8.2568
--------------------------------------------
LOOP: cpu time 63.1298: real time 63.1606
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 = -22.39288984
---------------------------------------------------
free energy TOTEN = -22.39288984 eV
energy without entropy = -22.39288984
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 4.6392: real time 4.6415
HAMIL1: cpu time 12.9004: real time 12.9097
LRDIAG: cpu time 5.9743: real time 5.9751
LRDIIS: cpu time 28.4266: real time 28.4484
LRDIAG: cpu time 9.1486: real time 9.1480
--------------------------------------------
LOOP: cpu time 61.0893: real time 61.1230
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 = -22.97387328
---------------------------------------------------
free energy TOTEN = -22.97387328 eV
energy without entropy = -22.97387328
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 6.3832: real time 6.3832
HAMIL1: cpu time 12.3090: real time 12.3185
LRDIAG: cpu time 5.9068: real time 5.9078
LRDIIS: cpu time 28.7337: real time 28.7580
LRDIAG: cpu time 5.4696: real time 5.4711
--------------------------------------------
LOOP: cpu time 58.8025: real time 58.8389
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 = -22.98287622
---------------------------------------------------
free energy TOTEN = -22.98287622 eV
energy without entropy = -22.98287622
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 4.2920: real time 4.2985
HAMIL1: cpu time 13.4168: real time 13.4235
LRDIAG: cpu time 6.1151: real time 6.1150
LRDIIS: cpu time 29.4404: real time 29.4633
LRDIAG: cpu time 5.6723: real time 5.6740
--------------------------------------------
LOOP: cpu time 58.9368: real time 58.9746
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 = -22.98326751
---------------------------------------------------
free energy TOTEN = -22.98326751 eV
energy without entropy = -22.98326751
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 5.4520: real time 5.4569
HAMIL1: cpu time 12.9083: real time 12.9164
LRDIAG: cpu time 6.2002: real time 6.2041
LRDIIS: cpu time 29.5913: real time 29.6269
LRDIAG: cpu time 5.6039: real time 5.6059
--------------------------------------------
LOOP: cpu time 59.7561: real time 59.8104
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 = -22.98329496
---------------------------------------------------
free energy TOTEN = -22.98329496 eV
energy without entropy = -22.98329496
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 4.3670: real time 4.3730
HAMIL1: cpu time 12.3977: real time 12.4076
LRDIAG: cpu time 5.7296: real time 5.7327
LRDIIS: cpu time 30.3862: real time 30.4165
LRDIAG: cpu time 5.4573: real time 5.4600
--------------------------------------------
LOOP: cpu time 58.3381: real time 58.3902
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 = -22.98329594
---------------------------------------------------
free energy TOTEN = -22.98329594 eV
energy without entropy = -22.98329594
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 4.5305: real time 4.5338
HAMIL1: cpu time 12.6127: real time 12.6243
LRDIAG: cpu time 6.1393: real time 6.1413
LRDIIS: cpu time 31.2403: real time 31.2849
LRDIAG: cpu time 5.6279: real time 5.6328
--------------------------------------------
LOOP: cpu time 60.1510: real time 60.2173
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 = -22.98329813
---------------------------------------------------
free energy TOTEN = -22.98329813 eV
energy without entropy = -22.98329813
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 4.1917: real time 4.1980
HAMIL1: cpu time 13.5015: real time 13.5209
LRDIAG: cpu time 5.6327: real time 5.6383
LRDIIS: cpu time 31.3805: real time 31.4182
LRDIAG: cpu time 5.4467: real time 5.4484
--------------------------------------------
LOOP: cpu time 60.1532: real time 60.2239
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 = -22.98329921
---------------------------------------------------
free energy TOTEN = -22.98329921 eV
energy without entropy = -22.98329921
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 45.965 0.000 -0.000
dielectric tensor component 1 : 7.226 0.000 -0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 4.5250: real time 4.5314
HAMIL1: cpu time 12.5054: real time 12.5179
LRDIAG: cpu time 6.1296: real time 6.1352
LRDIIS: cpu time 31.8171: real time 31.8577
LRDIAG: cpu time 8.3281: real time 8.3358
--------------------------------------------
LOOP: cpu time 63.3054: real time 63.3783
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 = -22.59466752
---------------------------------------------------
free energy TOTEN = -22.59466752 eV
energy without entropy = -22.59466752
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 5.3188: real time 5.3255
HAMIL1: cpu time 12.4494: real time 12.4635
LRDIAG: cpu time 5.8697: real time 5.8762
LRDIIS: cpu time 27.9232: real time 27.9563
LRDIAG: cpu time 8.0044: real time 8.0069
--------------------------------------------
LOOP: cpu time 59.5656: real time 59.6286
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 = -23.18968757
---------------------------------------------------
free energy TOTEN = -23.18968757 eV
energy without entropy = -23.18968757
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 4.1277: real time 4.1316
HAMIL1: cpu time 12.5992: real time 12.6062
LRDIAG: cpu time 5.8122: real time 5.8131
LRDIIS: cpu time 28.8096: real time 28.8557
LRDIAG: cpu time 5.2250: real time 5.2273
--------------------------------------------
LOOP: cpu time 56.5739: real time 56.6340
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 = -23.19894810
---------------------------------------------------
free energy TOTEN = -23.19894810 eV
energy without entropy = -23.19894810
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 4.2938: real time 4.2995
HAMIL1: cpu time 12.5330: real time 12.5497
LRDIAG: cpu time 5.9805: real time 5.9889
LRDIIS: cpu time 29.0800: real time 29.1157
LRDIAG: cpu time 5.4302: real time 5.4317
--------------------------------------------
LOOP: cpu time 57.3177: real time 57.3857
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 = -23.19935523
---------------------------------------------------
free energy TOTEN = -23.19935523 eV
energy without entropy = -23.19935523
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 4.2677: real time 4.2731
HAMIL1: cpu time 12.4550: real time 12.4648
LRDIAG: cpu time 5.8807: real time 5.8858
LRDIIS: cpu time 29.8879: real time 29.9336
LRDIAG: cpu time 5.8407: real time 5.8435
--------------------------------------------
LOOP: cpu time 58.3323: real time 58.4011
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 = -23.19938548
---------------------------------------------------
free energy TOTEN = -23.19938548 eV
energy without entropy = -23.19938548
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 4.4038: real time 4.4087
HAMIL1: cpu time 12.8490: real time 12.8623
LRDIAG: cpu time 5.9176: real time 5.9224
LRDIIS: cpu time 30.7639: real time 30.8059
LRDIAG: cpu time 5.4648: real time 5.4694
--------------------------------------------
LOOP: cpu time 59.3992: real time 59.4688
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 = -23.19938726
---------------------------------------------------
free energy TOTEN = -23.19938726 eV
energy without entropy = -23.19938726
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 4.1939: real time 4.2009
HAMIL1: cpu time 12.3650: real time 12.3799
LRDIAG: cpu time 5.7888: real time 5.7939
LRDIIS: cpu time 31.6626: real time 31.7114
LRDIAG: cpu time 5.4681: real time 5.4712
--------------------------------------------
LOOP: cpu time 59.4786: real time 59.5575
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 = -23.19938760
---------------------------------------------------
free energy TOTEN = -23.19938760 eV
energy without entropy = -23.19938760
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 4.1998: real time 4.2058
HAMIL1: cpu time 12.3993: real time 12.4144
LRDIAG: cpu time 5.8723: real time 5.8769
LRDIIS: cpu time 31.8252: real time 31.8692
LRDIAG: cpu time 5.6369: real time 5.6393
--------------------------------------------
LOOP: cpu time 59.9337: real time 60.0058
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 = -23.19938929
---------------------------------------------------
free energy TOTEN = -23.19938929 eV
energy without entropy = -23.19938929
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.000 46.398 0.000
dielectric tensor component 2 : 0.000 7.285 0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 4.2298: real time 4.2352
HAMIL1: cpu time 12.3556: real time 12.3677
LRDIAG: cpu time 5.6618: real time 5.6649
LRDIIS: cpu time 31.8235: real time 31.8603
LRDIAG: cpu time 8.2900: real time 8.2949
--------------------------------------------
LOOP: cpu time 62.3611: real time 62.4232
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 = -23.41920259
---------------------------------------------------
free energy TOTEN = -23.41920259 eV
energy without entropy = -23.41920259
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 4.1586: real time 4.1646
HAMIL1: cpu time 12.4277: real time 12.4439
LRDIAG: cpu time 5.8791: real time 5.8849
LRDIIS: cpu time 28.4384: real time 28.4877
LRDIAG: cpu time 8.3350: real time 8.3431
--------------------------------------------
LOOP: cpu time 59.2389: real time 59.3243
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 = -24.14062616
---------------------------------------------------
free energy TOTEN = -24.14062616 eV
energy without entropy = -24.14062616
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 4.2528: real time 4.2596
HAMIL1: cpu time 12.4585: real time 12.4738
LRDIAG: cpu time 6.4069: real time 6.4134
LRDIIS: cpu time 28.6974: real time 28.7332
LRDIAG: cpu time 5.4619: real time 5.4652
--------------------------------------------
LOOP: cpu time 57.2777: real time 57.3454
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 = -24.15157804
---------------------------------------------------
free energy TOTEN = -24.15157804 eV
energy without entropy = -24.15157804
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 4.2281: real time 4.2345
HAMIL1: cpu time 12.3360: real time 12.3509
LRDIAG: cpu time 5.7011: real time 5.7066
LRDIIS: cpu time 29.2287: real time 29.2788
LRDIAG: cpu time 5.8404: real time 5.8449
--------------------------------------------
LOOP: cpu time 57.3345: real time 57.4159
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 = -24.15199569
---------------------------------------------------
free energy TOTEN = -24.15199569 eV
energy without entropy = -24.15199569
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 5.0930: real time 5.0984
HAMIL1: cpu time 13.4900: real time 13.5046
LRDIAG: cpu time 6.2407: real time 6.2463
LRDIIS: cpu time 29.5438: real time 29.5809
LRDIAG: cpu time 5.4634: real time 5.4649
--------------------------------------------
LOOP: cpu time 59.8310: real time 59.8952
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 = -24.15202157
---------------------------------------------------
free energy TOTEN = -24.15202157 eV
energy without entropy = -24.15202157
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 4.0882: real time 4.0944
HAMIL1: cpu time 12.5340: real time 12.5475
LRDIAG: cpu time 6.3960: real time 6.4024
LRDIIS: cpu time 30.6767: real time 30.7186
LRDIAG: cpu time 5.8055: real time 5.8093
--------------------------------------------
LOOP: cpu time 59.5007: real time 59.5725
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 = -24.15202659
---------------------------------------------------
free energy TOTEN = -24.15202659 eV
energy without entropy = -24.15202659
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 4.8843: real time 4.8928
HAMIL1: cpu time 12.5077: real time 12.5246
LRDIAG: cpu time 5.8874: real time 5.8943
LRDIIS: cpu time 31.2451: real time 31.2890
LRDIAG: cpu time 5.4363: real time 5.4374
--------------------------------------------
LOOP: cpu time 59.9611: real time 60.0384
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 = -24.15202962
---------------------------------------------------
free energy TOTEN = -24.15202962 eV
energy without entropy = -24.15202962
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 4.7466: real time 4.7504
HAMIL1: cpu time 12.6367: real time 12.6524
LRDIAG: cpu time 5.7917: real time 5.7996
LRDIIS: cpu time 31.4116: real time 31.4527
LRDIAG: cpu time 5.2792: real time 5.2828
--------------------------------------------
LOOP: cpu time 59.8660: real time 59.9381
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 = -24.15203104
---------------------------------------------------
free energy TOTEN = -24.15203104 eV
energy without entropy = -24.15203104
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.000 0.000 48.302
dielectric tensor component 3 : -0.000 0.000 7.543
--------------------------------------------------------------------------------------------------------
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
------------------------------------------------------
7.226360 0.000013 -0.000059
0.000009 7.284925 0.000044
-0.000058 0.000059 7.542867
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
POT+DIJ: cpu time 4.2419: real time 4.2492
HAMIL1: cpu time 12.7232: real time 12.7379
LRDIAG: cpu time 5.6476: real time 5.6559
LRDIIS: cpu time 31.7846: real time 31.8243
LRDIAG: cpu time 9.0854: real time 9.0963
--------------------------------------------
LOOP: cpu time 63.4830: real time 63.5639
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 = -22.39288984
---------------------------------------------------
free energy TOTEN = -22.39288984 eV
energy without entropy = -22.39288984
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 5.0514: real time 5.0617
HAMIL1: cpu time 12.7143: real time 12.7358
LRDIAG: cpu time 5.7598: real time 5.7676
LRDIIS: cpu time 29.1345: real time 29.1731
LRDIAG: cpu time 8.4765: real time 8.4816
MIXING: cpu time 0.0855: real time 0.0856
--------------------------------------------
LOOP: cpu time 66.1753: real time 66.2649
Broyden mixing:
rms(total) = 0.69371E+00 rms(broyden)= 0.69361E+00
rms(prec ) = 0.81784E+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 = -22.97387328
---------------------------------------------------
free energy TOTEN = -22.97387328 eV
energy without entropy = -22.97387328
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 5.1417: real time 5.1502
HAMIL1: cpu time 13.0234: real time 13.0442
LRDIAG: cpu time 6.6557: real time 6.6609
LRDIIS: cpu time 28.8474: real time 28.8731
LRDIAG: cpu time 5.8132: real time 5.8137
MIXING: cpu time 0.0789: real time 0.0790
--------------------------------------------
LOOP: cpu time 64.6411: real time 64.7039
Broyden mixing:
rms(total) = 0.40942E+00 rms(broyden)= 0.40941E+00
rms(prec ) = 0.47642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3563
2.3563
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43570260
-V(xc)+E(xc) XCENC = 0.24985006
PAW double counting = 1.98769290 -1.98558258
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.13960075
---------------------------------------------------
free energy TOTEN = -22.32334296 eV
energy without entropy = -22.32334296
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 5.0943: real time 5.1013
HAMIL1: cpu time 12.3193: real time 12.3329
LRDIAG: cpu time 6.1233: real time 6.1291
LRDIIS: cpu time 29.1371: real time 29.1663
LRDIAG: cpu time 5.5125: real time 5.5145
MIXING: cpu time 0.0486: real time 0.0485
--------------------------------------------
LOOP: cpu time 63.0471: real time 63.1071
Broyden mixing:
rms(total) = 0.64110E-01 rms(broyden)= 0.64108E-01
rms(prec ) = 0.72815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2184
2.0665 2.3703
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.31126341
-V(xc)+E(xc) XCENC = 1.40075442
PAW double counting = 10.62619428 -10.61316484
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.33395030
---------------------------------------------------
free energy TOTEN = -22.23142985 eV
energy without entropy = -22.23142985
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 5.0166: real time 5.0250
HAMIL1: cpu time 13.1193: real time 13.1319
LRDIAG: cpu time 5.7259: real time 5.7299
LRDIIS: cpu time 29.5486: real time 29.5754
LRDIAG: cpu time 5.9252: real time 5.9256
MIXING: cpu time 0.0689: real time 0.0688
--------------------------------------------
LOOP: cpu time 64.5627: real time 64.6167
Broyden mixing:
rms(total) = 0.77487E-02 rms(broyden)= 0.77476E-02
rms(prec ) = 0.84609E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0256
1.5156 2.4725 2.0886
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.38589501
-V(xc)+E(xc) XCENC = 1.53088172
PAW double counting = 10.53092319 -10.51574907
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.42740851
---------------------------------------------------
free energy TOTEN = -22.26724767 eV
energy without entropy = -22.26724767
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 4.4650: real time 4.4740
HAMIL1: cpu time 12.2527: real time 12.2671
LRDIAG: cpu time 5.9575: real time 5.9629
LRDIIS: cpu time 30.0487: real time 30.0923
LRDIAG: cpu time 5.6808: real time 5.6852
MIXING: cpu time 0.0561: real time 0.0561
--------------------------------------------
LOOP: cpu time 63.3527: real time 63.4338
Broyden mixing:
rms(total) = 0.37459E-02 rms(broyden)= 0.37456E-02
rms(prec ) = 0.40131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1215
1.0603 3.0575 1.8660 2.5023
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.39959795
-V(xc)+E(xc) XCENC = 1.54518989
PAW double counting = 10.31735628 -10.30222429
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.43310543
---------------------------------------------------
free energy TOTEN = -22.27238150 eV
energy without entropy = -22.27238150
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 4.5480: real time 4.5532
HAMIL1: cpu time 12.5309: real time 12.5436
LRDIAG: cpu time 6.0777: real time 6.0823
LRDIIS: cpu time 30.1612: real time 30.2133
LRDIAG: cpu time 5.5328: real time 5.5364
MIXING: cpu time 0.0328: real time 0.0329
--------------------------------------------
LOOP: cpu time 63.7467: real time 63.8287
Broyden mixing:
rms(total) = 0.76873E-03 rms(broyden)= 0.76861E-03
rms(prec ) = 0.90036E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8670
2.8481 2.4385 1.9692 1.1631 0.9163
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40289058
-V(xc)+E(xc) XCENC = 1.55160258
PAW double counting = 10.10526096 -10.09022370
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.43955594
---------------------------------------------------
free energy TOTEN = -22.27580668 eV
energy without entropy = -22.27580668
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 4.4738: real time 4.4797
HAMIL1: cpu time 12.6255: real time 12.6433
LRDIAG: cpu time 6.1177: real time 6.1234
LRDIIS: cpu time 30.7915: real time 30.8553
LRDIAG: cpu time 5.5052: real time 5.5182
MIXING: cpu time 0.0523: real time 0.0525
--------------------------------------------
LOOP: cpu time 64.4114: real time 64.5243
Broyden mixing:
rms(total) = 0.20276E-03 rms(broyden)= 0.20272E-03
rms(prec ) = 0.23685E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8897
2.9071 2.4508 2.0146 2.0146 0.9756 0.9756
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40550660
-V(xc)+E(xc) XCENC = 1.55227730
PAW double counting = 10.13215004 -10.11710409
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.43745968
---------------------------------------------------
free energy TOTEN = -22.27564303 eV
energy without entropy = -22.27564303
----------------------------------------- Iteration 1( 9) ---------------------------------------
POT+DIJ: cpu time 4.2642: real time 4.2706
HAMIL1: cpu time 12.9566: real time 12.9832
LRDIAG: cpu time 6.1131: real time 6.1207
LRDIIS: cpu time 31.6387: real time 31.7093
LRDIAG: cpu time 5.4799: real time 5.4853
MIXING: cpu time 0.0575: real time 0.0576
--------------------------------------------
LOOP: cpu time 65.3540: real time 65.4770
Broyden mixing:
rms(total) = 0.42646E-04 rms(broyden)= 0.42635E-04
rms(prec ) = 0.48610E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8254
2.8887 2.5086 2.3291 1.9142 1.1947 1.0169 0.9258
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40508133
-V(xc)+E(xc) XCENC = 1.55224583
PAW double counting = 10.13491735 -10.11986132
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.43792430
---------------------------------------------------
free energy TOTEN = -22.27570377 eV
energy without entropy = -22.27570377
----------------------------------------- Iteration 1( 10) ---------------------------------------
POT+DIJ: cpu time 4.3647: real time 4.3730
HAMIL1: cpu time 12.6638: real time 12.6876
LRDIAG: cpu time 6.1033: real time 6.1087
LRDIIS: cpu time 32.9798: real time 33.0372
LRDIAG: cpu time 5.4507: real time 5.4559
MIXING: cpu time 0.0522: real time 0.0521
--------------------------------------------
LOOP: cpu time 66.4336: real time 66.5395
Broyden mixing:
rms(total) = 0.19250E-04 rms(broyden)= 0.19248E-04
rms(prec ) = 0.20629E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8775
2.9327 2.7164 2.4475 2.1442 1.8689 1.0051 0.9528 0.9528
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40508444
-V(xc)+E(xc) XCENC = 1.55222268
PAW double counting = 10.13479845 -10.11974337
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.43790159
---------------------------------------------------
free energy TOTEN = -22.27570827 eV
energy without entropy = -22.27570827
----------------------------------------- Iteration 1( 11) ---------------------------------------
POT+DIJ: cpu time 4.6132: real time 4.6200
HAMIL1: cpu time 12.9903: real time 13.0091
LRDIAG: cpu time 6.0830: real time 6.0903
LRDIIS: cpu time 34.1345: real time 34.1925
LRDIAG: cpu time 5.4481: real time 5.4527
MIXING: cpu time 0.0600: real time 0.0603
--------------------------------------------
LOOP: cpu time 68.2087: real time 68.3084
Broyden mixing:
rms(total) = 0.60127E-05 rms(broyden)= 0.60122E-05
rms(prec ) = 0.72518E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7843
2.9214 2.7505 2.4443 2.1567 1.9083 1.0347 1.0347 0.9464 0.8615
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40506990
-V(xc)+E(xc) XCENC = 1.55222811
PAW double counting = 10.13592873 -10.12087249
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.43792516
---------------------------------------------------
free energy TOTEN = -22.27571071 eV
energy without entropy = -22.27571071
----------------------------------------- Iteration 1( 12) ---------------------------------------
POT+DIJ: cpu time 4.9815: real time 4.9891
HAMIL1: cpu time 12.9940: real time 13.0141
LRDIAG: cpu time 6.1008: real time 6.1048
LRDIIS: cpu time 35.7223: real time 35.7824
LRDIAG: cpu time 5.5238: real time 5.5295
MIXING: cpu time 0.0687: real time 0.0689
--------------------------------------------
LOOP: cpu time 70.4262: real time 70.5310
Broyden mixing:
rms(total) = 0.14249E-05 rms(broyden)= 0.14246E-05
rms(prec ) = 0.16089E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7188
2.9365 2.7346 2.4431 2.1654 1.8953 1.1155 1.1155 0.9244 0.9289 0.9289
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40507765
-V(xc)+E(xc) XCENC = 1.55222863
PAW double counting = 10.13587600 -10.12081999
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.43791773
---------------------------------------------------
free energy TOTEN = -22.27571072 eV
energy without entropy = -22.27571072
----------------------------------------- Iteration 1( 13) ---------------------------------------
POT+DIJ: cpu time 5.0259: real time 5.0333
HAMIL1: cpu time 13.0247: real time 13.0496
LRDIAG: cpu time 6.0830: real time 6.0921
LRDIIS: cpu time 36.5967: real time 36.6679
LRDIAG: cpu time 5.7183: real time 5.7262
MIXING: cpu time 0.0935: real time 0.0937
--------------------------------------------
LOOP: cpu time 71.5888: real time 71.7170
Broyden mixing:
rms(total) = 0.11521E-05 rms(broyden)= 0.11520E-05
rms(prec ) = 0.13374E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6742
2.9469 2.7386 2.4438 2.1950 1.8838 1.5420 1.1233 0.9704 0.9704 0.9299
0.6722
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40507886
-V(xc)+E(xc) XCENC = 1.55222924
PAW double counting = 10.13587209 -10.12081610
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.43791722
---------------------------------------------------
free energy TOTEN = -22.27571085 eV
energy without entropy = -22.27571085
----------------------------------------- Iteration 1( 14) ---------------------------------------
POT+DIJ: cpu time 4.9714: real time 4.9803
HAMIL1: cpu time 12.9180: real time 12.9394
LRDIAG: cpu time 6.3398: real time 6.3603
LRDIIS: cpu time 37.4403: real time 37.4914
LRDIAG: cpu time 6.0553: real time 6.0593
MIXING: cpu time 0.0676: real time 0.0677
--------------------------------------------
LOOP: cpu time 72.6759: real time 72.7854
Broyden mixing:
rms(total) = 0.53935E-06 rms(broyden)= 0.53928E-06
rms(prec ) = 0.60120E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6285
2.9487 2.7547 2.4363 2.2406 1.8280 1.8280 1.1283 0.9918 0.9918 0.9370
0.7285 0.7285
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40508008
-V(xc)+E(xc) XCENC = 1.55222945
PAW double counting = 10.13587201 -10.12081603
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.43791616
---------------------------------------------------
free energy TOTEN = -22.27571081 eV
energy without entropy = -22.27571081
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 44.155 0.000 -0.000
dielectric tensor component 1 : 6.981 0.000 -0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0339: real time 0.0338
FORNL : cpu time 15.6287: real time 15.6298
STRESS: cpu time 24.9814: real time 25.0142
FORCOR: cpu time 0.0654: real time 0.0656
OFIELD: cpu time 0.0121: real time 0.0121
FORLOC: cpu time 0.0328: real time 0.0328
FORNL : cpu time 15.6948: real time 15.6928
STRESS: cpu time 25.2032: real time 25.2230
FORCOR: cpu time 0.0696: real time 0.0696
OFIELD: cpu time 0.0114: real time 0.0114
FORNLD: cpu time 843.5824: real time 844.3737
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
0.00112 -0.00041 49.13503 ( -0.00002 0.00000 1.96224)
-0.00038 -0.00053 -0.00052 ( 0.00000 -0.00002 -0.00000)
49.13502 -0.00054 0.00001 ( 1.96224 -0.00000 -0.00001)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
0.00001 -0.00000 0.58931
-0.00000 -0.00001 -0.00001
0.58931 -0.00001 0.00000
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.88426 2.52650 2.67114 -0.00003 0.00002 ( 0.21286 4.00000)
1.54402 4.46439 7.58140 2.67105 -0.00004 -0.00002 ( 0.21286 4.00000)
12.35220 10.68967 10.10826 2.67959 0.00000 0.00000 ( 0.21279 4.00000)
0.00000 0.00763 5.05336 2.67953 0.00000 -0.00008 ( 0.21279 4.00000)
12.35220 3.55859 2.52650 2.67118 0.00005 -0.00002 ( 0.21286 4.00000)
0.00000 1.79006 7.58140 2.67112 0.00005 0.00005 ( 0.21286 4.00000)
1.54402 2.66670 10.10826 2.67957 0.00005 0.00003 ( 0.21279 4.00000)
1.54402 2.68195 5.05336 2.67958 -0.00002 0.00001 ( 0.21280 4.00000)
1.54402 6.23291 2.52650 2.67116 0.00001 0.00003 ( 0.21286 4.00000)
1.54402 9.81304 7.58140 2.67112 -0.00003 -0.00003 ( 0.21286 4.00000)
12.35220 5.34102 10.10826 2.67953 0.00007 0.00003 ( 0.21280 4.00000)
0.00000 5.35628 5.05336 2.67963 0.00003 0.00001 ( 0.21280 4.00000)
12.35220 8.90724 2.52650 2.67113 0.00003 -0.00001 ( 0.21286 4.00000)
0.00000 7.13871 7.58140 2.67102 0.00000 0.00002 ( 0.21286 4.00000)
1.54402 8.01535 10.10826 2.67957 -0.00001 -0.00001 ( 0.21280 4.00000)
1.54402 8.03060 5.05336 2.67948 -0.00001 -0.00003 ( 0.21279 4.00000)
4.63208 0.88426 2.52650 2.67112 0.00000 0.00003 ( 0.21286 4.00000)
4.63208 4.46439 7.58140 2.67115 -0.00005 0.00001 ( 0.21286 4.00000)
3.08805 10.68967 10.10826 2.67953 0.00003 -0.00001 ( 0.21279 4.00000)
3.08805 0.00763 5.05336 2.67962 0.00005 -0.00001 ( 0.21279 4.00000)
3.08805 3.55859 2.52650 2.67114 0.00001 0.00001 ( 0.21286 4.00000)
3.08805 1.79006 7.58140 2.67105 0.00003 -0.00001 ( 0.21286 4.00000)
4.63208 2.66670 10.10826 2.67956 0.00001 0.00003 ( 0.21279 4.00000)
4.63208 2.68195 5.05336 2.67947 -0.00006 0.00002 ( 0.21280 4.00000)
4.63208 6.23291 2.52650 2.67115 -0.00005 0.00002 ( 0.21286 4.00000)
4.63208 9.81304 7.58140 2.67110 0.00002 -0.00001 ( 0.21286 4.00000)
3.08805 5.34102 10.10826 2.67953 -0.00001 -0.00004 ( 0.21280 4.00000)
3.08805 5.35628 5.05336 2.67952 0.00005 0.00003 ( 0.21280 4.00000)
3.08805 8.90724 2.52650 2.67116 -0.00005 -0.00002 ( 0.21286 4.00000)
3.08805 7.13871 7.58140 2.67107 -0.00002 0.00003 ( 0.21286 4.00000)
4.63208 8.01535 10.10826 2.67953 -0.00002 0.00003 ( 0.21280 4.00000)
4.63208 8.03060 5.05336 2.67956 -0.00003 0.00001 ( 0.21279 4.00000)
7.72012 0.88426 2.52650 2.67118 -0.00004 0.00005 ( 0.21286 4.00000)
7.72012 4.46439 7.58140 2.67107 -0.00006 0.00002 ( 0.21286 4.00000)
6.17610 10.68967 10.10826 2.67959 0.00005 0.00006 ( 0.21279 4.00000)
6.17610 0.00763 5.05336 2.67954 0.00001 0.00001 ( 0.21279 4.00000)
6.17610 3.55859 2.52650 2.67117 0.00005 -0.00004 ( 0.21286 4.00000)
6.17610 1.79006 7.58140 2.67115 -0.00003 0.00008 ( 0.21286 4.00000)
7.72012 2.66670 10.10826 2.67961 0.00007 0.00000 ( 0.21279 4.00000)
7.72012 2.68195 5.05336 2.67961 -0.00006 0.00002 ( 0.21280 4.00000)
7.72012 6.23291 2.52650 2.67111 0.00002 0.00005 ( 0.21286 4.00000)
7.72012 9.81304 7.58140 2.67114 -0.00002 -0.00007 ( 0.21286 4.00000)
6.17610 5.34102 10.10826 2.67955 0.00008 0.00001 ( 0.21280 4.00000)
6.17610 5.35628 5.05336 2.67966 0.00004 -0.00001 ( 0.21280 4.00000)
6.17610 8.90724 2.52650 2.67109 0.00003 -0.00000 ( 0.21286 4.00000)
6.17610 7.13871 7.58140 2.67106 -0.00001 0.00002 ( 0.21286 4.00000)
7.72012 8.01535 10.10826 2.67960 0.00002 -0.00003 ( 0.21280 4.00000)
7.72012 8.03060 5.05336 2.67952 -0.00003 0.00000 ( 0.21279 4.00000)
10.80818 0.88426 2.52650 2.67116 -0.00002 0.00003 ( 0.21286 4.00000)
10.80818 4.46439 7.58140 2.67116 -0.00002 0.00002 ( 0.21286 4.00000)
9.26415 10.68967 10.10826 2.67953 0.00004 0.00002 ( 0.21279 4.00000)
9.26415 0.00763 5.05336 2.67960 0.00005 0.00003 ( 0.21279 4.00000)
9.26415 3.55859 2.52650 2.67117 0.00001 0.00005 ( 0.21286 4.00000)
9.26415 1.79006 7.58140 2.67105 0.00001 0.00002 ( 0.21286 4.00000)
10.80818 2.66670 10.10826 2.67962 -0.00001 -0.00001 ( 0.21279 4.00000)
10.80818 2.68195 5.05336 2.67949 -0.00005 -0.00002 ( 0.21280 4.00000)
10.80818 6.23291 2.52650 2.67118 -0.00004 0.00007 ( 0.21286 4.00000)
10.80818 9.81304 7.58140 2.67107 0.00001 -0.00003 ( 0.21286 4.00000)
9.26415 5.34102 10.10826 2.67958 -0.00001 -0.00001 ( 0.21280 4.00000)
9.26415 5.35628 5.05336 2.67954 0.00005 0.00001 ( 0.21280 4.00000)
9.26415 8.90724 2.52650 2.67114 -0.00001 0.00001 ( 0.21286 4.00000)
9.26415 7.13871 7.58140 2.67105 0.00003 -0.00003 ( 0.21286 4.00000)
10.80818 8.01535 10.10826 2.67955 0.00000 0.00004 ( 0.21280 4.00000)
10.80818 8.03060 5.05336 2.67959 -0.00003 -0.00001 ( 0.21279 4.00000)
1.54402 0.87528 4.42750 -2.69272 0.00005 -0.00005 ( -0.08975 4.00000)
1.54402 4.47338 9.48240 -2.69258 -0.00007 0.00000 ( -0.08975 4.00000)
0.00000 0.02000 1.89350 -2.65473 -0.00004 0.00014 ( -0.08958 4.00000)
12.35220 10.67730 6.94840 -2.65497 0.00002 0.00002 ( -0.08958 4.00000)
12.35220 3.54960 4.42750 -2.69261 0.00007 -0.00001 ( -0.08975 4.00000)
0.00000 1.79905 9.48240 -2.69274 -0.00002 0.00008 ( -0.08975 4.00000)
1.54402 2.69433 1.89350 -2.65476 0.00003 0.00004 ( -0.08958 4.00000)
1.54402 2.65432 6.94840 -2.65504 -0.00005 0.00009 ( -0.08958 4.00000)
1.54402 6.22392 4.42750 -2.69267 -0.00008 -0.00000 ( -0.08975 4.00000)
1.54402 9.82203 9.48240 -2.69272 -0.00001 0.00010 ( -0.08975 4.00000)
0.00000 5.36865 1.89350 -2.65471 -0.00009 -0.00000 ( -0.08958 4.00000)
12.35220 5.32865 6.94840 -2.65503 -0.00007 -0.00002 ( -0.08958 4.00000)
12.35220 8.89825 4.42750 -2.69251 -0.00007 0.00006 ( -0.08975 4.00000)
0.00000 7.14770 9.48240 -2.69259 -0.00000 0.00007 ( -0.08975 4.00000)
1.54402 8.04298 1.89350 -2.65481 0.00007 0.00009 ( -0.08958 4.00000)
1.54402 8.00297 6.94840 -2.65499 0.00003 -0.00004 ( -0.08958 4.00000)
4.63208 0.87528 4.42750 -2.69265 -0.00000 -0.00002 ( -0.08975 4.00000)
4.63208 4.47338 9.48240 -2.69265 0.00008 -0.00007 ( -0.08975 4.00000)
3.08805 0.02000 1.89350 -2.65465 0.00001 0.00017 ( -0.08958 4.00000)
3.08805 10.67730 6.94840 -2.65499 -0.00005 0.00001 ( -0.08958 4.00000)
3.08805 3.54960 4.42750 -2.69256 -0.00010 0.00012 ( -0.08975 4.00000)
3.08805 1.79905 9.48240 -2.69270 -0.00008 0.00003 ( -0.08975 4.00000)
4.63208 2.69433 1.89350 -2.65487 0.00002 0.00001 ( -0.08958 4.00000)
4.63208 2.65432 6.94840 -2.65505 0.00004 0.00007 ( -0.08958 4.00000)
4.63208 6.22392 4.42750 -2.69270 0.00014 -0.00006 ( -0.08975 4.00000)
4.63208 9.82203 9.48240 -2.69272 -0.00004 0.00002 ( -0.08975 4.00000)
3.08805 5.36865 1.89350 -2.65470 0.00002 0.00007 ( -0.08958 4.00000)
3.08805 5.32865 6.94840 -2.65503 0.00003 -0.00010 ( -0.08958 4.00000)
3.08805 8.89825 4.42750 -2.69259 0.00006 0.00008 ( -0.08975 4.00000)
3.08805 7.14770 9.48240 -2.69272 0.00002 0.00001 ( -0.08975 4.00000)
4.63208 8.04298 1.89350 -2.65478 0.00011 0.00002 ( -0.08958 4.00000)
4.63208 8.00297 6.94840 -2.65496 -0.00012 0.00012 ( -0.08958 4.00000)
7.72012 0.87528 4.42750 -2.69262 0.00012 -0.00007 ( -0.08975 4.00000)
7.72012 4.47338 9.48240 -2.69265 -0.00011 0.00009 ( -0.08975 4.00000)
6.17610 0.02000 1.89350 -2.65472 -0.00001 0.00011 ( -0.08958 4.00000)
6.17610 10.67730 6.94840 -2.65494 0.00000 -0.00004 ( -0.08958 4.00000)
6.17610 3.54960 4.42750 -2.69251 0.00018 -0.00006 ( -0.08975 4.00000)
6.17610 1.79905 9.48240 -2.69270 -0.00004 0.00004 ( -0.08975 4.00000)
7.72012 2.69433 1.89350 -2.65478 0.00005 0.00008 ( -0.08958 4.00000)
7.72012 2.65432 6.94840 -2.65503 -0.00002 0.00012 ( -0.08958 4.00000)
7.72012 6.22392 4.42750 -2.69266 -0.00004 0.00003 ( -0.08975 4.00000)
7.72012 9.82203 9.48240 -2.69261 -0.00010 0.00009 ( -0.08975 4.00000)
6.17610 5.36865 1.89350 -2.65468 -0.00007 0.00006 ( -0.08958 4.00000)
6.17610 5.32865 6.94840 -2.65504 -0.00003 -0.00004 ( -0.08958 4.00000)
6.17610 8.89825 4.42750 -2.69255 -0.00004 0.00014 ( -0.08975 4.00000)
6.17610 7.14770 9.48240 -2.69265 -0.00006 0.00001 ( -0.08975 4.00000)
7.72012 8.04298 1.89350 -2.65480 0.00008 0.00012 ( -0.08958 4.00000)
7.72012 8.00297 6.94840 -2.65499 0.00002 0.00010 ( -0.08958 4.00000)
10.80818 0.87528 4.42750 -2.69259 -0.00008 0.00001 ( -0.08975 4.00000)
10.80818 4.47338 9.48240 -2.69265 0.00006 -0.00004 ( -0.08975 4.00000)
9.26415 0.02000 1.89350 -2.65472 0.00002 0.00016 ( -0.08958 4.00000)
9.26415 10.67730 6.94840 -2.65513 -0.00002 0.00000 ( -0.08958 4.00000)
9.26415 3.54960 4.42750 -2.69248 -0.00015 0.00006 ( -0.08975 4.00000)
9.26415 1.79905 9.48240 -2.69276 -0.00006 0.00009 ( -0.08975 4.00000)
10.80818 2.69433 1.89350 -2.65485 -0.00000 0.00005 ( -0.08958 4.00000)
10.80818 2.65432 6.94840 -2.65507 0.00001 0.00019 ( -0.08958 4.00000)
10.80818 6.22392 4.42750 -2.69267 0.00017 0.00000 ( -0.08975 4.00000)
10.80818 9.82203 9.48240 -2.69265 0.00001 0.00010 ( -0.08975 4.00000)
9.26415 5.36865 1.89350 -2.65465 -0.00002 0.00009 ( -0.08958 4.00000)
9.26415 5.32865 6.94840 -2.65498 0.00007 -0.00002 ( -0.08958 4.00000)
9.26415 8.89825 4.42750 -2.69261 -0.00000 0.00004 ( -0.08975 4.00000)
9.26415 7.14770 9.48240 -2.69265 0.00003 0.00006 ( -0.08975 4.00000)
10.80818 8.04298 1.89350 -2.65478 0.00012 -0.00008 ( -0.08958 4.00000)
10.80818 8.00297 6.94840 -2.65501 -0.00001 0.00011 ( -0.08958 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.10111 0.00018 0.00320
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 4.4643: real time 4.4722
HAMIL1: cpu time 12.7522: real time 12.7692
LRDIAG: cpu time 5.7653: real time 5.7685
LRDIIS: cpu time 31.0494: real time 31.0931
LRDIAG: cpu time 8.2874: real time 8.2971
--------------------------------------------
LOOP: cpu time 62.3188: real time 62.4003
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 = -22.59466752
---------------------------------------------------
free energy TOTEN = -22.59466752 eV
energy without entropy = -22.59466752
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 4.5972: real time 4.6051
HAMIL1: cpu time 12.4958: real time 12.5139
LRDIAG: cpu time 5.6485: real time 5.6539
LRDIIS: cpu time 27.7665: real time 27.8124
LRDIAG: cpu time 8.6339: real time 8.6389
MIXING: cpu time 0.0961: real time 0.0958
--------------------------------------------
LOOP: cpu time 64.2428: real time 64.3274
Broyden mixing:
rms(total) = 0.69897E+00 rms(broyden)= 0.69864E+00
rms(prec ) = 0.82385E+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 = -23.18968757
---------------------------------------------------
free energy TOTEN = -23.18968757 eV
energy without entropy = -23.18968757
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 4.7862: real time 4.7904
HAMIL1: cpu time 12.9936: real time 13.0176
LRDIAG: cpu time 5.9048: real time 5.9126
LRDIIS: cpu time 28.4271: real time 28.4729
LRDIAG: cpu time 5.4361: real time 5.4415
MIXING: cpu time 0.0434: real time 0.0434
--------------------------------------------
LOOP: cpu time 62.4255: real time 62.5181
Broyden mixing:
rms(total) = 0.41264E+00 rms(broyden)= 0.41262E+00
rms(prec ) = 0.48009E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3540
2.3540
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.44272742
-V(xc)+E(xc) XCENC = 0.25581501
PAW double counting = 1.93961738 -1.93741721
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.35118212
---------------------------------------------------
free energy TOTEN = -22.53589436 eV
energy without entropy = -22.53589436
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 4.5246: real time 4.5324
HAMIL1: cpu time 12.5264: real time 12.5494
LRDIAG: cpu time 5.8747: real time 5.8802
LRDIIS: cpu time 28.5911: real time 28.6400
LRDIAG: cpu time 5.4437: real time 5.4489
MIXING: cpu time 0.0720: real time 0.0719
--------------------------------------------
LOOP: cpu time 61.9379: real time 62.0336
Broyden mixing:
rms(total) = 0.64869E-01 rms(broyden)= 0.64863E-01
rms(prec ) = 0.73667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1786
1.9575 2.3997
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.34338241
-V(xc)+E(xc) XCENC = 1.42967201
PAW double counting = 10.41081371 -10.39725894
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54585810
---------------------------------------------------
free energy TOTEN = -22.44601373 eV
energy without entropy = -22.44601373
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 5.0801: real time 5.0863
HAMIL1: cpu time 12.8317: real time 12.8433
LRDIAG: cpu time 6.1825: real time 6.1905
LRDIIS: cpu time 28.9606: real time 29.0164
LRDIAG: cpu time 5.8884: real time 5.8948
MIXING: cpu time 0.0504: real time 0.0506
--------------------------------------------
LOOP: cpu time 63.8110: real time 63.9072
Broyden mixing:
rms(total) = 0.95572E-02 rms(broyden)= 0.95560E-02
rms(prec ) = 0.10553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9927
1.4035 2.4564 2.1181
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43024251
-V(xc)+E(xc) XCENC = 1.56478913
PAW double counting = 10.46793330 -10.45219637
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.63181593
---------------------------------------------------
free energy TOTEN = -22.48153237 eV
energy without entropy = -22.48153237
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 4.5523: real time 4.5621
HAMIL1: cpu time 12.5619: real time 12.5867
LRDIAG: cpu time 5.8782: real time 5.8858
LRDIIS: cpu time 29.4979: real time 29.5491
LRDIAG: cpu time 5.4506: real time 5.4534
MIXING: cpu time 0.0490: real time 0.0492
--------------------------------------------
LOOP: cpu time 62.8333: real time 62.9338
Broyden mixing:
rms(total) = 0.36540E-02 rms(broyden)= 0.36533E-02
rms(prec ) = 0.39525E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9135
1.0336 1.6900 2.4653 2.4653
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.44073432
-V(xc)+E(xc) XCENC = 1.58088158
PAW double counting = 10.26136113 -10.24559830
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.64353728
---------------------------------------------------
free energy TOTEN = -22.48762719 eV
energy without entropy = -22.48762719
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 4.5185: real time 4.5247
HAMIL1: cpu time 12.6596: real time 12.6775
LRDIAG: cpu time 6.5225: real time 6.5259
LRDIIS: cpu time 29.9132: real time 29.9631
LRDIAG: cpu time 5.5246: real time 5.5270
MIXING: cpu time 0.0927: real time 0.0927
--------------------------------------------
LOOP: cpu time 64.1387: real time 64.2212
Broyden mixing:
rms(total) = 0.11860E-02 rms(broyden)= 0.11858E-02
rms(prec ) = 0.13711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8960
2.7832 2.4139 1.9773 0.9719 1.3334
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.44360320
-V(xc)+E(xc) XCENC = 1.58538253
PAW double counting = 10.13141406 -10.11571881
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.64742531
---------------------------------------------------
free energy TOTEN = -22.48995073 eV
energy without entropy = -22.48995073
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 4.9190: real time 4.9227
HAMIL1: cpu time 12.3976: real time 12.4068
LRDIAG: cpu time 5.8603: real time 5.8658
LRDIIS: cpu time 30.3326: real time 30.3958
LRDIAG: cpu time 5.4258: real time 5.4323
MIXING: cpu time 0.0456: real time 0.0457
--------------------------------------------
LOOP: cpu time 63.8169: real time 63.9096
Broyden mixing:
rms(total) = 0.16713E-03 rms(broyden)= 0.16703E-03
rms(prec ) = 0.19185E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7546
2.8443 2.4433 1.9523 1.3374 0.9752 0.9752
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.44766469
-V(xc)+E(xc) XCENC = 1.58844734
PAW double counting = 10.09178956 -10.07611738
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.64742242
---------------------------------------------------
free energy TOTEN = -22.49096760 eV
energy without entropy = -22.49096760
----------------------------------------- Iteration 2( 9) ---------------------------------------
POT+DIJ: cpu time 4.4597: real time 4.4665
HAMIL1: cpu time 12.3613: real time 12.3757
LRDIAG: cpu time 6.0319: real time 6.0389
LRDIIS: cpu time 31.8840: real time 31.9334
LRDIAG: cpu time 5.4612: real time 5.4656
MIXING: cpu time 0.0580: real time 0.0581
--------------------------------------------
LOOP: cpu time 65.1040: real time 65.1908
Broyden mixing:
rms(total) = 0.84846E-04 rms(broyden)= 0.84836E-04
rms(prec ) = 0.91678E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8011
2.8170 2.3481 2.2729 1.8250 1.2954 0.9561 1.0928
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.44737223
-V(xc)+E(xc) XCENC = 1.58842709
PAW double counting = 10.08739453 -10.07172209
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.64776507
---------------------------------------------------
free energy TOTEN = -22.49103776 eV
energy without entropy = -22.49103776
----------------------------------------- Iteration 2( 10) ---------------------------------------
POT+DIJ: cpu time 5.4449: real time 5.4515
HAMIL1: cpu time 12.5224: real time 12.5464
LRDIAG: cpu time 5.8575: real time 5.8660
LRDIIS: cpu time 32.4696: real time 32.5243
LRDIAG: cpu time 5.4272: real time 5.4314
MIXING: cpu time 0.0567: real time 0.0569
--------------------------------------------
LOOP: cpu time 66.6397: real time 66.7424
Broyden mixing:
rms(total) = 0.26033E-04 rms(broyden)= 0.26030E-04
rms(prec ) = 0.31064E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7593
2.8924 2.4958 2.3716 1.9837 1.2676 1.0989 0.9822 0.9822
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.44746960
-V(xc)+E(xc) XCENC = 1.58847388
PAW double counting = 10.08977092 -10.07409465
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.64772855
---------------------------------------------------
free energy TOTEN = -22.49104799 eV
energy without entropy = -22.49104799
----------------------------------------- Iteration 2( 11) ---------------------------------------
POT+DIJ: cpu time 4.4840: real time 4.4932
HAMIL1: cpu time 12.5573: real time 12.5756
LRDIAG: cpu time 5.8662: real time 5.8740
LRDIIS: cpu time 33.7461: real time 33.7974
LRDIAG: cpu time 5.5131: real time 5.5179
MIXING: cpu time 0.0610: real time 0.0611
--------------------------------------------
LOOP: cpu time 67.1353: real time 67.2308
Broyden mixing:
rms(total) = 0.84956E-05 rms(broyden)= 0.84941E-05
rms(prec ) = 0.95831E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7609
2.8694 2.6144 2.4236 1.8998 1.7878 1.2389 1.1358 0.9393 0.9393
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.44739806
-V(xc)+E(xc) XCENC = 1.58846490
PAW double counting = 10.08955869 -10.07388180
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.64780240
---------------------------------------------------
free energy TOTEN = -22.49105867 eV
energy without entropy = -22.49105867
----------------------------------------- Iteration 2( 12) ---------------------------------------
POT+DIJ: cpu time 4.1308: real time 4.1365
HAMIL1: cpu time 12.6496: real time 12.6697
LRDIAG: cpu time 6.2662: real time 6.2747
LRDIIS: cpu time 34.8727: real time 34.9292
LRDIAG: cpu time 5.5525: real time 5.5557
MIXING: cpu time 0.0529: real time 0.0530
--------------------------------------------
LOOP: cpu time 68.4202: real time 68.5189
Broyden mixing:
rms(total) = 0.26563E-05 rms(broyden)= 0.26557E-05
rms(prec ) = 0.29174E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7251
2.9302 2.6636 2.4260 2.1221 1.8814 1.2870 1.1022 0.9859 0.9265 0.9265
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.44740811
-V(xc)+E(xc) XCENC = 1.58846557
PAW double counting = 10.08980919 -10.07413235
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.64779283
---------------------------------------------------
free energy TOTEN = -22.49105854 eV
energy without entropy = -22.49105854
----------------------------------------- Iteration 2( 13) ---------------------------------------
POT+DIJ: cpu time 4.4689: real time 4.4782
HAMIL1: cpu time 12.4216: real time 12.4404
LRDIAG: cpu time 5.6773: real time 5.6822
LRDIIS: cpu time 36.6874: real time 36.7387
LRDIAG: cpu time 5.8579: real time 5.8634
MIXING: cpu time 0.0991: real time 0.0992
--------------------------------------------
LOOP: cpu time 70.4063: real time 70.4996
Broyden mixing:
rms(total) = 0.12453E-05 rms(broyden)= 0.12450E-05
rms(prec ) = 0.15058E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6714
2.9353 2.6749 2.4223 2.1479 1.9111 1.2555 1.2555 1.0197 1.0197 0.9556
0.7877
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.44740676
-V(xc)+E(xc) XCENC = 1.58846713
PAW double counting = 10.08989459 -10.07421771
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.64779656
---------------------------------------------------
free energy TOTEN = -22.49105931 eV
energy without entropy = -22.49105931
----------------------------------------- Iteration 2( 14) ---------------------------------------
POT+DIJ: cpu time 3.8020: real time 3.8075
HAMIL1: cpu time 12.4998: real time 12.5217
LRDIAG: cpu time 5.7978: real time 5.8050
LRDIIS: cpu time 36.8805: real time 36.9376
LRDIAG: cpu time 5.5097: real time 5.5134
MIXING: cpu time 0.0556: real time 0.0557
--------------------------------------------
LOOP: cpu time 69.4493: real time 69.5484
Broyden mixing:
rms(total) = 0.48062E-06 rms(broyden)= 0.48045E-06
rms(prec ) = 0.51922E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6138
2.9373 2.6887 2.4264 2.1715 1.9260 1.2999 1.2999 1.0710 1.0710 0.9489
0.8311 0.6940
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.44740825
-V(xc)+E(xc) XCENC = 1.58846730
PAW double counting = 10.08989472 -10.07421785
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.64779517
---------------------------------------------------
free energy TOTEN = -22.49105926 eV
energy without entropy = -22.49105926
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.000 44.580 0.000
dielectric tensor component 2 : 0.000 7.039 0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0318: real time 0.0318
FORNL : cpu time 15.6191: real time 15.6711
STRESS: cpu time 25.8320: real time 25.8638
FORCOR: cpu time 0.0659: real time 0.0660
OFIELD: cpu time 0.0050: real time 0.0050
FORLOC: cpu time 0.0305: real time 0.0305
FORNL : cpu time 15.6037: real time 15.6114
STRESS: cpu time 24.8172: real time 24.8591
FORCOR: cpu time 0.0644: real time 0.0644
OFIELD: cpu time 0.0049: real time 0.0049
FORNLD: cpu time 1054.0443: real time 1057.3392
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
0.00152 0.00003 0.00013 ( -0.00000 -0.00000 0.00000)
0.00005 -0.00073 48.11028 ( -0.00000 -0.00001 1.86192)
0.00013 48.11030 -0.00020 ( 0.00000 1.86192 -0.00002)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
0.00002 0.00000 0.00000
0.00000 -0.00001 0.57702
0.00000 0.57702 -0.00000
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.88426 2.52650 -0.00001 2.67439 0.01511 ( 0.21286 4.00000)
1.54402 4.46439 7.58140 -0.00004 2.67443 -0.01518 ( 0.21286 4.00000)
12.35220 10.68967 10.10826 -0.00000 2.68050 0.00108 ( 0.21279 4.00000)
0.00000 0.00763 5.05336 -0.00003 2.68047 -0.00111 ( 0.21279 4.00000)
12.35220 3.55859 2.52650 -0.00001 2.67439 0.01516 ( 0.21286 4.00000)
0.00000 1.79006 7.58140 -0.00001 2.67441 -0.01516 ( 0.21286 4.00000)
1.54402 2.66670 10.10826 -0.00006 2.68044 0.00108 ( 0.21279 4.00000)
1.54402 2.68195 5.05336 0.00000 2.68049 -0.00111 ( 0.21280 4.00000)
1.54402 6.23291 2.52650 -0.00002 2.67443 0.01519 ( 0.21286 4.00000)
1.54402 9.81304 7.58140 -0.00003 2.67440 -0.01513 ( 0.21286 4.00000)
12.35220 5.34102 10.10826 0.00002 2.68045 0.00110 ( 0.21280 4.00000)
0.00000 5.35628 5.05336 -0.00003 2.68048 -0.00109 ( 0.21280 4.00000)
12.35220 8.90724 2.52650 -0.00004 2.67441 0.01516 ( 0.21286 4.00000)
0.00000 7.13871 7.58140 -0.00001 2.67440 -0.01520 ( 0.21286 4.00000)
1.54402 8.01535 10.10826 0.00003 2.68048 0.00109 ( 0.21280 4.00000)
1.54402 8.03060 5.05336 0.00005 2.68044 -0.00110 ( 0.21279 4.00000)
4.63208 0.88426 2.52650 -0.00005 2.67442 0.01510 ( 0.21286 4.00000)
4.63208 4.46439 7.58140 0.00003 2.67443 -0.01521 ( 0.21286 4.00000)
3.08805 10.68967 10.10826 -0.00000 2.68050 0.00107 ( 0.21279 4.00000)
3.08805 0.00763 5.05336 -0.00003 2.68041 -0.00108 ( 0.21279 4.00000)
3.08805 3.55859 2.52650 -0.00000 2.67440 0.01513 ( 0.21286 4.00000)
3.08805 1.79006 7.58140 -0.00004 2.67441 -0.01514 ( 0.21286 4.00000)
4.63208 2.66670 10.10826 0.00001 2.68044 0.00115 ( 0.21279 4.00000)
4.63208 2.68195 5.05336 -0.00003 2.68052 -0.00114 ( 0.21280 4.00000)
4.63208 6.23291 2.52650 -0.00003 2.67437 0.01513 ( 0.21286 4.00000)
4.63208 9.81304 7.58140 -0.00004 2.67438 -0.01512 ( 0.21286 4.00000)
3.08805 5.34102 10.10826 -0.00001 2.68049 0.00106 ( 0.21280 4.00000)
3.08805 5.35628 5.05336 0.00003 2.68051 -0.00115 ( 0.21280 4.00000)
3.08805 8.90724 2.52650 -0.00001 2.67436 0.01514 ( 0.21286 4.00000)
3.08805 7.13871 7.58140 -0.00003 2.67445 -0.01516 ( 0.21286 4.00000)
4.63208 8.01535 10.10826 0.00001 2.68049 0.00102 ( 0.21280 4.00000)
4.63208 8.03060 5.05336 -0.00002 2.68049 -0.00114 ( 0.21279 4.00000)
7.72012 0.88426 2.52650 0.00001 2.67436 0.01514 ( 0.21286 4.00000)
7.72012 4.46439 7.58140 0.00005 2.67441 -0.01518 ( 0.21286 4.00000)
6.17610 10.68967 10.10826 -0.00000 2.68050 0.00109 ( 0.21279 4.00000)
6.17610 0.00763 5.05336 -0.00001 2.68045 -0.00107 ( 0.21279 4.00000)
6.17610 3.55859 2.52650 -0.00005 2.67439 0.01515 ( 0.21286 4.00000)
6.17610 1.79006 7.58140 0.00000 2.67438 -0.01514 ( 0.21286 4.00000)
7.72012 2.66670 10.10826 -0.00002 2.68046 0.00109 ( 0.21279 4.00000)
7.72012 2.68195 5.05336 0.00004 2.68051 -0.00110 ( 0.21280 4.00000)
7.72012 6.23291 2.52650 0.00003 2.67440 0.01519 ( 0.21286 4.00000)
7.72012 9.81304 7.58140 -0.00000 2.67441 -0.01519 ( 0.21286 4.00000)
6.17610 5.34102 10.10826 -0.00003 2.68047 0.00108 ( 0.21280 4.00000)
6.17610 5.35628 5.05336 0.00002 2.68047 -0.00114 ( 0.21280 4.00000)
6.17610 8.90724 2.52650 0.00002 2.67441 0.01516 ( 0.21286 4.00000)
6.17610 7.13871 7.58140 -0.00004 2.67446 -0.01519 ( 0.21286 4.00000)
7.72012 8.01535 10.10826 0.00003 2.68048 0.00106 ( 0.21280 4.00000)
7.72012 8.03060 5.05336 0.00006 2.68046 -0.00111 ( 0.21279 4.00000)
10.80818 0.88426 2.52650 -0.00002 2.67438 0.01512 ( 0.21286 4.00000)
10.80818 4.46439 7.58140 0.00003 2.67442 -0.01520 ( 0.21286 4.00000)
9.26415 10.68967 10.10826 0.00004 2.68052 0.00109 ( 0.21279 4.00000)
9.26415 0.00763 5.05336 -0.00001 2.68046 -0.00109 ( 0.21279 4.00000)
9.26415 3.55859 2.52650 0.00003 2.67437 0.01511 ( 0.21286 4.00000)
9.26415 1.79006 7.58140 -0.00002 2.67440 -0.01513 ( 0.21286 4.00000)
10.80818 2.66670 10.10826 0.00001 2.68039 0.00111 ( 0.21279 4.00000)
10.80818 2.68195 5.05336 -0.00003 2.68051 -0.00112 ( 0.21280 4.00000)
10.80818 6.23291 2.52650 0.00003 2.67439 0.01515 ( 0.21286 4.00000)
10.80818 9.81304 7.58140 -0.00001 2.67439 -0.01515 ( 0.21286 4.00000)
9.26415 5.34102 10.10826 0.00004 2.68050 0.00102 ( 0.21280 4.00000)
9.26415 5.35628 5.05336 -0.00002 2.68051 -0.00109 ( 0.21280 4.00000)
9.26415 8.90724 2.52650 0.00002 2.67439 0.01517 ( 0.21286 4.00000)
9.26415 7.13871 7.58140 -0.00001 2.67441 -0.01515 ( 0.21286 4.00000)
10.80818 8.01535 10.10826 0.00002 2.68048 0.00108 ( 0.21280 4.00000)
10.80818 8.03060 5.05336 -0.00000 2.68050 -0.00110 ( 0.21279 4.00000)
1.54402 0.87528 4.42750 -0.00001 -2.70116 0.00718 ( -0.08975 4.00000)
1.54402 4.47338 9.48240 -0.00011 -2.70111 -0.00728 ( -0.08975 4.00000)
0.00000 0.02000 1.89350 0.00002 -2.64949 -0.00867 ( -0.08958 4.00000)
12.35220 10.67730 6.94840 -0.00000 -2.64961 0.00861 ( -0.08958 4.00000)
12.35220 3.54960 4.42750 0.00005 -2.70106 0.00719 ( -0.08975 4.00000)
0.00000 1.79905 9.48240 0.00011 -2.70103 -0.00736 ( -0.08975 4.00000)
1.54402 2.69433 1.89350 -0.00006 -2.64950 -0.00870 ( -0.08958 4.00000)
1.54402 2.65432 6.94840 0.00003 -2.64953 0.00856 ( -0.08958 4.00000)
1.54402 6.22392 4.42750 -0.00005 -2.70103 0.00724 ( -0.08975 4.00000)
1.54402 9.82203 9.48240 0.00004 -2.70106 -0.00725 ( -0.08975 4.00000)
0.00000 5.36865 1.89350 -0.00005 -2.64942 -0.00867 ( -0.08958 4.00000)
12.35220 5.32865 6.94840 -0.00007 -2.64960 0.00865 ( -0.08958 4.00000)
12.35220 8.89825 4.42750 -0.00008 -2.70101 0.00715 ( -0.08975 4.00000)
0.00000 7.14770 9.48240 0.00004 -2.70106 -0.00729 ( -0.08975 4.00000)
1.54402 8.04298 1.89350 0.00000 -2.64953 -0.00858 ( -0.08958 4.00000)
1.54402 8.00297 6.94840 0.00007 -2.64958 0.00860 ( -0.08958 4.00000)
4.63208 0.87528 4.42750 -0.00003 -2.70104 0.00724 ( -0.08975 4.00000)
4.63208 4.47338 9.48240 -0.00003 -2.70103 -0.00721 ( -0.08975 4.00000)
3.08805 0.02000 1.89350 -0.00004 -2.64934 -0.00859 ( -0.08958 4.00000)
3.08805 10.67730 6.94840 -0.00005 -2.64948 0.00857 ( -0.08958 4.00000)
3.08805 3.54960 4.42750 -0.00000 -2.70107 0.00713 ( -0.08975 4.00000)
3.08805 1.79905 9.48240 0.00003 -2.70109 -0.00731 ( -0.08975 4.00000)
4.63208 2.69433 1.89350 0.00005 -2.64953 -0.00873 ( -0.08958 4.00000)
4.63208 2.65432 6.94840 0.00003 -2.64950 0.00844 ( -0.08958 4.00000)
4.63208 6.22392 4.42750 -0.00012 -2.70109 0.00723 ( -0.08975 4.00000)
4.63208 9.82203 9.48240 -0.00006 -2.70106 -0.00731 ( -0.08975 4.00000)
3.08805 5.36865 1.89350 0.00003 -2.64949 -0.00867 ( -0.08958 4.00000)
3.08805 5.32865 6.94840 -0.00003 -2.64955 0.00857 ( -0.08958 4.00000)
3.08805 8.89825 4.42750 0.00005 -2.70114 0.00732 ( -0.08975 4.00000)
3.08805 7.14770 9.48240 -0.00004 -2.70108 -0.00723 ( -0.08975 4.00000)
4.63208 8.04298 1.89350 -0.00008 -2.64942 -0.00846 ( -0.08958 4.00000)
4.63208 8.00297 6.94840 -0.00005 -2.64955 0.00859 ( -0.08958 4.00000)
7.72012 0.87528 4.42750 -0.00000 -2.70108 0.00721 ( -0.08975 4.00000)
7.72012 4.47338 9.48240 -0.00006 -2.70101 -0.00730 ( -0.08975 4.00000)
6.17610 0.02000 1.89350 0.00008 -2.64949 -0.00872 ( -0.08958 4.00000)
6.17610 10.67730 6.94840 0.00004 -2.64955 0.00853 ( -0.08958 4.00000)
6.17610 3.54960 4.42750 0.00005 -2.70095 0.00717 ( -0.08975 4.00000)
6.17610 1.79905 9.48240 0.00009 -2.70096 -0.00739 ( -0.08975 4.00000)
7.72012 2.69433 1.89350 0.00000 -2.64953 -0.00866 ( -0.08958 4.00000)
7.72012 2.65432 6.94840 0.00002 -2.64951 0.00857 ( -0.08958 4.00000)
7.72012 6.22392 4.42750 -0.00000 -2.70097 0.00732 ( -0.08975 4.00000)
7.72012 9.82203 9.48240 0.00006 -2.70101 -0.00731 ( -0.08975 4.00000)
6.17610 5.36865 1.89350 -0.00006 -2.64938 -0.00869 ( -0.08958 4.00000)
6.17610 5.32865 6.94840 -0.00011 -2.64953 0.00858 ( -0.08958 4.00000)
6.17610 8.89825 4.42750 -0.00009 -2.70110 0.00732 ( -0.08975 4.00000)
6.17610 7.14770 9.48240 -0.00008 -2.70098 -0.00733 ( -0.08975 4.00000)
7.72012 8.04298 1.89350 -0.00001 -2.64953 -0.00856 ( -0.08958 4.00000)
7.72012 8.00297 6.94840 0.00004 -2.64959 0.00852 ( -0.08958 4.00000)
10.80818 0.87528 4.42750 -0.00002 -2.70097 0.00727 ( -0.08975 4.00000)
10.80818 4.47338 9.48240 0.00000 -2.70105 -0.00732 ( -0.08975 4.00000)
9.26415 0.02000 1.89350 0.00002 -2.64941 -0.00867 ( -0.08958 4.00000)
9.26415 10.67730 6.94840 -0.00002 -2.64953 0.00852 ( -0.08958 4.00000)
9.26415 3.54960 4.42750 0.00003 -2.70097 0.00721 ( -0.08975 4.00000)
9.26415 1.79905 9.48240 0.00010 -2.70103 -0.00724 ( -0.08975 4.00000)
10.80818 2.69433 1.89350 -0.00002 -2.64952 -0.00874 ( -0.08958 4.00000)
10.80818 2.65432 6.94840 0.00006 -2.64959 0.00855 ( -0.08958 4.00000)
10.80818 6.22392 4.42750 -0.00002 -2.70106 0.00731 ( -0.08975 4.00000)
10.80818 9.82203 9.48240 -0.00002 -2.70102 -0.00732 ( -0.08975 4.00000)
9.26415 5.36865 1.89350 0.00001 -2.64949 -0.00867 ( -0.08958 4.00000)
9.26415 5.32865 6.94840 0.00000 -2.64965 0.00850 ( -0.08958 4.00000)
9.26415 8.89825 4.42750 -0.00001 -2.70098 0.00729 ( -0.08975 4.00000)
9.26415 7.14770 9.48240 0.00001 -2.70106 -0.00733 ( -0.08975 4.00000)
10.80818 8.04298 1.89350 -0.00003 -2.64949 -0.00859 ( -0.08958 4.00000)
10.80818 8.00297 6.94840 -0.00001 -2.64955 0.00858 ( -0.08958 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00055 0.13837 -0.00321
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 6.8368: real time 6.8777
HAMIL1: cpu time 15.0509: real time 15.1477
LRDIAG: cpu time 6.0348: real time 6.0449
LRDIIS: cpu time 31.3477: real time 31.4004
LRDIAG: cpu time 8.4708: real time 8.4818
--------------------------------------------
LOOP: cpu time 67.7414: real time 67.9530
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 = -23.41920259
---------------------------------------------------
free energy TOTEN = -23.41920259 eV
energy without entropy = -23.41920259
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 4.5293: real time 4.5393
HAMIL1: cpu time 12.4151: real time 12.4407
LRDIAG: cpu time 5.4290: real time 5.4351
LRDIIS: cpu time 28.1207: real time 28.1899
LRDIAG: cpu time 8.4810: real time 8.4893
MIXING: cpu time 0.0644: real time 0.0645
--------------------------------------------
LOOP: cpu time 63.9394: real time 64.0654
Broyden mixing:
rms(total) = 0.70082E+00 rms(broyden)= 0.70042E+00
rms(prec ) = 0.82269E+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 = -24.14062616
---------------------------------------------------
free energy TOTEN = -24.14062616 eV
energy without entropy = -24.14062616
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 4.4467: real time 4.4559
HAMIL1: cpu time 12.4802: real time 12.5024
LRDIAG: cpu time 5.8529: real time 5.8623
LRDIIS: cpu time 28.2539: real time 28.3153
LRDIAG: cpu time 5.5535: real time 5.5600
MIXING: cpu time 0.0261: real time 0.0261
--------------------------------------------
LOOP: cpu time 61.5395: real time 61.6564
Broyden mixing:
rms(total) = 0.41484E+00 rms(broyden)= 0.41482E+00
rms(prec ) = 0.48110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3719
2.3719
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43530109
-V(xc)+E(xc) XCENC = 0.25516578
PAW double counting = 1.95346505 -1.95109008
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.33993502
---------------------------------------------------
free energy TOTEN = -23.51769536 eV
energy without entropy = -23.51769536
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 4.4773: real time 4.4883
HAMIL1: cpu time 12.5297: real time 12.5461
LRDIAG: cpu time 5.8825: real time 5.8932
LRDIIS: cpu time 28.8159: real time 28.8556
LRDIAG: cpu time 5.5798: real time 5.5821
MIXING: cpu time 0.0454: real time 0.0455
--------------------------------------------
LOOP: cpu time 62.2389: real time 62.3230
Broyden mixing:
rms(total) = 0.62753E-01 rms(broyden)= 0.62749E-01
rms(prec ) = 0.71400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1966
1.9962 2.3970
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33682426
-V(xc)+E(xc) XCENC = 1.44179517
PAW double counting = 10.67385270 -10.65922081
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.55532650
---------------------------------------------------
free energy TOTEN = -23.43572369 eV
energy without entropy = -23.43572369
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 4.4442: real time 4.4493
HAMIL1: cpu time 12.5444: real time 12.5603
LRDIAG: cpu time 5.8783: real time 5.8844
LRDIIS: cpu time 28.9511: real time 29.0039
LRDIAG: cpu time 5.5376: real time 5.5436
MIXING: cpu time 0.0497: real time 0.0498
--------------------------------------------
LOOP: cpu time 62.3304: real time 62.4227
Broyden mixing:
rms(total) = 0.92139E-02 rms(broyden)= 0.92118E-02
rms(prec ) = 0.10208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0001
1.4424 2.4397 2.1182
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41260699
-V(xc)+E(xc) XCENC = 1.56777081
PAW double counting = 10.74686117 -10.73010165
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64057798
---------------------------------------------------
free energy TOTEN = -23.46865464 eV
energy without entropy = -23.46865464
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 4.2310: real time 4.2359
HAMIL1: cpu time 12.1145: real time 12.1260
LRDIAG: cpu time 5.8676: real time 5.8730
LRDIIS: cpu time 29.7014: real time 29.7435
LRDIAG: cpu time 5.5494: real time 5.5525
MIXING: cpu time 0.0561: real time 0.0562
--------------------------------------------
LOOP: cpu time 62.4045: real time 62.4761
Broyden mixing:
rms(total) = 0.37620E-02 rms(broyden)= 0.37611E-02
rms(prec ) = 0.40896E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8955
0.9902 2.4512 2.4512 1.6894
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42246234
-V(xc)+E(xc) XCENC = 1.58175343
PAW double counting = 10.53963212 -10.52288420
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65015188
---------------------------------------------------
free energy TOTEN = -23.47411286 eV
energy without entropy = -23.47411286
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 3.8641: real time 3.8690
HAMIL1: cpu time 12.5209: real time 12.5392
LRDIAG: cpu time 5.7386: real time 5.7449
LRDIIS: cpu time 29.9590: real time 29.9950
LRDIAG: cpu time 5.5325: real time 5.5350
MIXING: cpu time 0.0621: real time 0.0620
--------------------------------------------
LOOP: cpu time 62.5711: real time 62.6413
Broyden mixing:
rms(total) = 0.13118E-02 rms(broyden)= 0.13116E-02
rms(prec ) = 0.15098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8902
2.7835 2.4173 1.9818 0.9686 1.2996
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42564210
-V(xc)+E(xc) XCENC = 1.58642648
PAW double counting = 10.41796582 -10.40127728
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65384289
---------------------------------------------------
free energy TOTEN = -23.47636997 eV
energy without entropy = -23.47636997
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 3.8631: real time 3.8694
HAMIL1: cpu time 12.5471: real time 12.5614
LRDIAG: cpu time 5.9046: real time 5.9098
LRDIIS: cpu time 30.3753: real time 30.4253
LRDIAG: cpu time 5.5269: real time 5.5303
MIXING: cpu time 0.0448: real time 0.0447
--------------------------------------------
LOOP: cpu time 63.1725: real time 63.2572
Broyden mixing:
rms(total) = 0.18854E-03 rms(broyden)= 0.18836E-03
rms(prec ) = 0.21569E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7858
2.8696 2.4543 1.9304 1.3823 1.0392 1.0392
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43001594
-V(xc)+E(xc) XCENC = 1.58977540
PAW double counting = 10.37070643 -10.35404490
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65390342
---------------------------------------------------
free energy TOTEN = -23.47748242 eV
energy without entropy = -23.47748242
----------------------------------------- Iteration 3( 9) ---------------------------------------
POT+DIJ: cpu time 4.4652: real time 4.4722
HAMIL1: cpu time 12.5593: real time 12.5739
LRDIAG: cpu time 5.8729: real time 5.8984
LRDIIS: cpu time 31.2198: real time 31.2518
LRDIAG: cpu time 5.5027: real time 5.5057
MIXING: cpu time 0.0549: real time 0.0550
--------------------------------------------
LOOP: cpu time 64.6077: real time 64.6937
Broyden mixing:
rms(total) = 0.95554E-04 rms(broyden)= 0.95537E-04
rms(prec ) = 0.10346E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7998
2.8513 2.3996 2.2133 1.8446 1.2635 1.0823 0.9436
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42967969
-V(xc)+E(xc) XCENC = 1.58976299
PAW double counting = 10.36677425 -10.35011095
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65430966
---------------------------------------------------
free energy TOTEN = -23.47756306 eV
energy without entropy = -23.47756306
----------------------------------------- Iteration 3( 10) ---------------------------------------
POT+DIJ: cpu time 4.4734: real time 4.4793
HAMIL1: cpu time 12.5847: real time 12.5966
LRDIAG: cpu time 5.6495: real time 5.6527
LRDIIS: cpu time 32.3945: real time 32.4417
LRDIAG: cpu time 5.5641: real time 5.5663
MIXING: cpu time 0.0515: real time 0.0514
--------------------------------------------
LOOP: cpu time 65.6420: real time 65.7150
Broyden mixing:
rms(total) = 0.27174E-04 rms(broyden)= 0.27167E-04
rms(prec ) = 0.31722E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8050
2.9592 2.5597 2.3628 2.0225 1.2785 1.2785 0.9895 0.9895
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42982657
-V(xc)+E(xc) XCENC = 1.58982181
PAW double counting = 10.36976615 -10.35309932
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65423209
---------------------------------------------------
free energy TOTEN = -23.47757002 eV
energy without entropy = -23.47757002
----------------------------------------- Iteration 3( 11) ---------------------------------------
POT+DIJ: cpu time 4.5325: real time 4.5393
HAMIL1: cpu time 12.5982: real time 12.6128
LRDIAG: cpu time 5.8606: real time 5.8680
LRDIIS: cpu time 33.2367: real time 33.2896
LRDIAG: cpu time 5.5518: real time 5.5565
MIXING: cpu time 0.0538: real time 0.0539
--------------------------------------------
LOOP: cpu time 66.7683: real time 66.8604
Broyden mixing:
rms(total) = 0.14652E-04 rms(broyden)= 0.14650E-04
rms(prec ) = 0.17737E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7190
2.9410 2.6588 2.4242 1.9762 1.4066 1.2371 1.0702 0.9750 0.7818
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42975098
-V(xc)+E(xc) XCENC = 1.58980846
PAW double counting = 10.37020214 -10.35353421
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65430397
---------------------------------------------------
free energy TOTEN = -23.47757855 eV
energy without entropy = -23.47757855
----------------------------------------- Iteration 3( 12) ---------------------------------------
POT+DIJ: cpu time 4.4919: real time 4.5010
HAMIL1: cpu time 12.6054: real time 12.6261
LRDIAG: cpu time 5.8904: real time 5.8985
LRDIIS: cpu time 34.6992: real time 34.7747
LRDIAG: cpu time 5.5434: real time 5.5524
MIXING: cpu time 0.0704: real time 0.0706
--------------------------------------------
LOOP: cpu time 68.1979: real time 68.3275
Broyden mixing:
rms(total) = 0.43620E-05 rms(broyden)= 0.43613E-05
rms(prec ) = 0.50088E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7426
2.9914 2.6725 2.4475 2.1654 1.8799 1.3090 0.9677 0.9677 1.0125 1.0125
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42977351
-V(xc)+E(xc) XCENC = 1.58981158
PAW double counting = 10.37042417 -10.35375637
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65428299
---------------------------------------------------
free energy TOTEN = -23.47757712 eV
energy without entropy = -23.47757712
----------------------------------------- Iteration 3( 13) ---------------------------------------
POT+DIJ: cpu time 4.4908: real time 4.4983
HAMIL1: cpu time 12.6880: real time 12.7098
LRDIAG: cpu time 5.8638: real time 5.8711
LRDIIS: cpu time 35.9486: real time 36.0066
LRDIAG: cpu time 5.4949: real time 5.4999
MIXING: cpu time 0.0725: real time 0.0725
--------------------------------------------
LOOP: cpu time 69.4741: real time 69.5791
Broyden mixing:
rms(total) = 0.22901E-05 rms(broyden)= 0.22899E-05
rms(prec ) = 0.28200E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7069
3.0421 2.7552 2.4282 2.2870 1.9412 1.2843 1.2843 1.0171 1.0171 0.9488
0.7703
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42977987
-V(xc)+E(xc) XCENC = 1.58981424
PAW double counting = 10.37057813 -10.35391040
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65427953
---------------------------------------------------
free energy TOTEN = -23.47757743 eV
energy without entropy = -23.47757743
----------------------------------------- Iteration 3( 14) ---------------------------------------
POT+DIJ: cpu time 4.3934: real time 4.4016
HAMIL1: cpu time 12.5833: real time 12.5977
LRDIAG: cpu time 5.8531: real time 5.8590
LRDIIS: cpu time 36.9641: real time 37.0217
LRDIAG: cpu time 5.5528: real time 5.5578
MIXING: cpu time 0.0583: real time 0.0583
--------------------------------------------
LOOP: cpu time 70.3163: real time 70.4131
Broyden mixing:
rms(total) = 0.54661E-06 rms(broyden)= 0.54578E-06
rms(prec ) = 0.60758E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6474
3.0313 2.7669 2.4221 2.3167 1.9534 1.2887 1.2887 1.0629 1.0629 0.9473
0.8139 0.8139
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42978112
-V(xc)+E(xc) XCENC = 1.58981383
PAW double counting = 10.37057900 -10.35391133
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65427774
---------------------------------------------------
free energy TOTEN = -23.47757734 eV
energy without entropy = -23.47757734
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.000 0.000 46.554
dielectric tensor component 3 : -0.000 0.000 7.306
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0305: real time 0.0306
FORNL : cpu time 15.5810: real time 15.5852
STRESS: cpu time 25.2530: real time 25.2835
FORCOR: cpu time 0.0659: real time 0.0659
OFIELD: cpu time 0.0127: real time 0.0128
FORLOC: cpu time 0.0303: real time 0.0304
FORNL : cpu time 15.6592: real time 15.6637
STRESS: cpu time 24.9757: real time 25.0025
FORCOR: cpu time 0.0656: real time 0.0657
OFIELD: cpu time 0.0064: real time 0.0063
FORNLD: cpu time 869.8262: real time 871.3178
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
44.27596 0.00005 0.00016 ( 1.99730 -0.00000 -0.00000)
0.00006 42.71301 -0.00030 ( -0.00000 1.89586 -0.00000)
0.00017 -0.00031-81.64632 ( -0.00000 -0.00000 -3.82675)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.53103 0.00000 0.00000
0.00000 0.51228 -0.00000
0.00000 -0.00000 -0.97923
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.88426 2.52650 -0.00000 -0.01249 2.63021 ( 0.21286 4.00000)
1.54402 4.46439 7.58140 -0.00008 0.01246 2.63010 ( 0.21286 4.00000)
12.35220 10.68967 10.10826 0.00004 0.00009 2.90927 ( 0.21279 4.00000)
0.00000 0.00763 5.05336 0.00000 0.00002 2.90925 ( 0.21279 4.00000)
12.35220 3.55859 2.52650 0.00004 -0.01251 2.63013 ( 0.21286 4.00000)
0.00000 1.79006 7.58140 0.00004 0.01261 2.63011 ( 0.21286 4.00000)
1.54402 2.66670 10.10826 -0.00005 -0.00003 2.90933 ( 0.21279 4.00000)
1.54402 2.68195 5.05336 -0.00008 -0.00014 2.90935 ( 0.21280 4.00000)
1.54402 6.23291 2.52650 -0.00008 -0.01249 2.63008 ( 0.21286 4.00000)
1.54402 9.81304 7.58140 0.00000 0.01256 2.63015 ( 0.21286 4.00000)
12.35220 5.34102 10.10826 -0.00008 0.00005 2.90941 ( 0.21280 4.00000)
0.00000 5.35628 5.05336 -0.00006 -0.00010 2.90933 ( 0.21280 4.00000)
12.35220 8.90724 2.52650 -0.00001 -0.01258 2.63004 ( 0.21286 4.00000)
0.00000 7.13871 7.58140 0.00001 0.01255 2.63017 ( 0.21286 4.00000)
1.54402 8.01535 10.10826 -0.00001 0.00011 2.90928 ( 0.21280 4.00000)
1.54402 8.03060 5.05336 -0.00001 -0.00011 2.90937 ( 0.21279 4.00000)
4.63208 0.88426 2.52650 0.00004 -0.01249 2.63017 ( 0.21286 4.00000)
4.63208 4.46439 7.58140 -0.00001 0.01246 2.63012 ( 0.21286 4.00000)
3.08805 10.68967 10.10826 -0.00006 0.00006 2.90931 ( 0.21279 4.00000)
3.08805 0.00763 5.05336 -0.00004 -0.00004 2.90934 ( 0.21279 4.00000)
3.08805 3.55859 2.52650 0.00004 -0.01254 2.63009 ( 0.21286 4.00000)
3.08805 1.79006 7.58140 -0.00008 0.01258 2.63014 ( 0.21286 4.00000)
4.63208 2.66670 10.10826 0.00006 0.00001 2.90929 ( 0.21279 4.00000)
4.63208 2.68195 5.05336 -0.00004 -0.00010 2.90937 ( 0.21280 4.00000)
4.63208 6.23291 2.52650 0.00002 -0.01253 2.63008 ( 0.21286 4.00000)
4.63208 9.81304 7.58140 -0.00002 0.01251 2.63012 ( 0.21286 4.00000)
3.08805 5.34102 10.10826 -0.00001 0.00010 2.90931 ( 0.21280 4.00000)
3.08805 5.35628 5.05336 0.00011 -0.00007 2.90935 ( 0.21280 4.00000)
3.08805 8.90724 2.52650 -0.00001 -0.01252 2.63010 ( 0.21286 4.00000)
3.08805 7.13871 7.58140 0.00001 0.01250 2.63018 ( 0.21286 4.00000)
4.63208 8.01535 10.10826 0.00004 0.00007 2.90927 ( 0.21280 4.00000)
4.63208 8.03060 5.05336 0.00000 -0.00008 2.90935 ( 0.21279 4.00000)
7.72012 0.88426 2.52650 0.00004 -0.01250 2.63015 ( 0.21286 4.00000)
7.72012 4.46439 7.58140 -0.00002 0.01246 2.63015 ( 0.21286 4.00000)
6.17610 10.68967 10.10826 0.00005 0.00008 2.90928 ( 0.21279 4.00000)
6.17610 0.00763 5.05336 -0.00003 -0.00002 2.90934 ( 0.21279 4.00000)
6.17610 3.55859 2.52650 0.00006 -0.01254 2.63011 ( 0.21286 4.00000)
6.17610 1.79006 7.58140 0.00004 0.01253 2.63018 ( 0.21286 4.00000)
7.72012 2.66670 10.10826 -0.00002 0.00005 2.90934 ( 0.21279 4.00000)
7.72012 2.68195 5.05336 -0.00002 -0.00005 2.90931 ( 0.21280 4.00000)
7.72012 6.23291 2.52650 0.00001 -0.01247 2.63012 ( 0.21286 4.00000)
7.72012 9.81304 7.58140 -0.00001 0.01253 2.63015 ( 0.21286 4.00000)
6.17610 5.34102 10.10826 0.00003 0.00006 2.90936 ( 0.21280 4.00000)
6.17610 5.35628 5.05336 0.00004 -0.00011 2.90930 ( 0.21280 4.00000)
6.17610 8.90724 2.52650 0.00004 -0.01252 2.63008 ( 0.21286 4.00000)
6.17610 7.13871 7.58140 0.00011 0.01253 2.63016 ( 0.21286 4.00000)
7.72012 8.01535 10.10826 -0.00003 0.00001 2.90928 ( 0.21280 4.00000)
7.72012 8.03060 5.05336 -0.00003 -0.00014 2.90938 ( 0.21279 4.00000)
10.80818 0.88426 2.52650 0.00005 -0.01243 2.63018 ( 0.21286 4.00000)
10.80818 4.46439 7.58140 -0.00004 0.01245 2.63016 ( 0.21286 4.00000)
9.26415 10.68967 10.10826 -0.00001 0.00007 2.90937 ( 0.21279 4.00000)
9.26415 0.00763 5.05336 -0.00001 0.00001 2.90937 ( 0.21279 4.00000)
9.26415 3.55859 2.52650 0.00012 -0.01253 2.63016 ( 0.21286 4.00000)
9.26415 1.79006 7.58140 0.00002 0.01256 2.63014 ( 0.21286 4.00000)
10.80818 2.66670 10.10826 0.00000 0.00014 2.90933 ( 0.21279 4.00000)
10.80818 2.68195 5.05336 -0.00010 -0.00007 2.90933 ( 0.21280 4.00000)
10.80818 6.23291 2.52650 0.00004 -0.01250 2.63015 ( 0.21286 4.00000)
10.80818 9.81304 7.58140 0.00005 0.01248 2.63014 ( 0.21286 4.00000)
9.26415 5.34102 10.10826 0.00002 0.00007 2.90933 ( 0.21280 4.00000)
9.26415 5.35628 5.05336 0.00013 -0.00002 2.90933 ( 0.21280 4.00000)
9.26415 8.90724 2.52650 0.00004 -0.01249 2.63010 ( 0.21286 4.00000)
9.26415 7.13871 7.58140 -0.00000 0.01244 2.63019 ( 0.21286 4.00000)
10.80818 8.01535 10.10826 0.00002 0.00007 2.90927 ( 0.21280 4.00000)
10.80818 8.03060 5.05336 -0.00006 -0.00017 2.90939 ( 0.21279 4.00000)
1.54402 0.87528 4.42750 0.00006 -0.00516 -2.73319 ( -0.08975 4.00000)
1.54402 4.47338 9.48240 -0.00001 0.00531 -2.73333 ( -0.08975 4.00000)
0.00000 0.02000 1.89350 0.00012 -0.00657 -2.80303 ( -0.08958 4.00000)
12.35220 10.67730 6.94840 -0.00010 0.00632 -2.80290 ( -0.08958 4.00000)
12.35220 3.54960 4.42750 0.00013 -0.00530 -2.73345 ( -0.08975 4.00000)
0.00000 1.79905 9.48240 0.00008 0.00517 -2.73323 ( -0.08975 4.00000)
1.54402 2.69433 1.89350 0.00005 -0.00644 -2.80294 ( -0.08958 4.00000)
1.54402 2.65432 6.94840 -0.00007 0.00641 -2.80290 ( -0.08958 4.00000)
1.54402 6.22392 4.42750 0.00009 -0.00503 -2.73337 ( -0.08975 4.00000)
1.54402 9.82203 9.48240 -0.00009 0.00524 -2.73310 ( -0.08975 4.00000)
0.00000 5.36865 1.89350 0.00011 -0.00646 -2.80280 ( -0.08958 4.00000)
12.35220 5.32865 6.94840 -0.00001 0.00634 -2.80281 ( -0.08958 4.00000)
12.35220 8.89825 4.42750 0.00003 -0.00523 -2.73342 ( -0.08975 4.00000)
0.00000 7.14770 9.48240 -0.00002 0.00528 -2.73332 ( -0.08975 4.00000)
1.54402 8.04298 1.89350 0.00019 -0.00657 -2.80301 ( -0.08958 4.00000)
1.54402 8.00297 6.94840 0.00001 0.00637 -2.80294 ( -0.08958 4.00000)
4.63208 0.87528 4.42750 0.00017 -0.00525 -2.73325 ( -0.08975 4.00000)
4.63208 4.47338 9.48240 -0.00001 0.00520 -2.73312 ( -0.08975 4.00000)
3.08805 0.02000 1.89350 0.00005 -0.00650 -2.80289 ( -0.08958 4.00000)
3.08805 10.67730 6.94840 -0.00006 0.00641 -2.80304 ( -0.08958 4.00000)
3.08805 3.54960 4.42750 0.00020 -0.00530 -2.73332 ( -0.08975 4.00000)
3.08805 1.79905 9.48240 -0.00006 0.00516 -2.73328 ( -0.08975 4.00000)
4.63208 2.69433 1.89350 0.00014 -0.00655 -2.80296 ( -0.08958 4.00000)
4.63208 2.65432 6.94840 0.00007 0.00650 -2.80277 ( -0.08958 4.00000)
4.63208 6.22392 4.42750 -0.00000 -0.00521 -2.73339 ( -0.08975 4.00000)
4.63208 9.82203 9.48240 -0.00004 0.00517 -2.73322 ( -0.08975 4.00000)
3.08805 5.36865 1.89350 -0.00003 -0.00663 -2.80293 ( -0.08958 4.00000)
3.08805 5.32865 6.94840 0.00013 0.00651 -2.80302 ( -0.08958 4.00000)
3.08805 8.89825 4.42750 0.00009 -0.00519 -2.73334 ( -0.08975 4.00000)
3.08805 7.14770 9.48240 -0.00005 0.00505 -2.73333 ( -0.08975 4.00000)
4.63208 8.04298 1.89350 0.00010 -0.00654 -2.80313 ( -0.08958 4.00000)
4.63208 8.00297 6.94840 -0.00002 0.00643 -2.80297 ( -0.08958 4.00000)
7.72012 0.87528 4.42750 0.00016 -0.00520 -2.73323 ( -0.08975 4.00000)
7.72012 4.47338 9.48240 -0.00010 0.00524 -2.73319 ( -0.08975 4.00000)
6.17610 0.02000 1.89350 0.00009 -0.00661 -2.80286 ( -0.08958 4.00000)
6.17610 10.67730 6.94840 0.00004 0.00642 -2.80294 ( -0.08958 4.00000)
6.17610 3.54960 4.42750 0.00012 -0.00529 -2.73340 ( -0.08975 4.00000)
6.17610 1.79905 9.48240 0.00001 0.00509 -2.73319 ( -0.08975 4.00000)
7.72012 2.69433 1.89350 0.00003 -0.00648 -2.80298 ( -0.08958 4.00000)
7.72012 2.65432 6.94840 -0.00000 0.00650 -2.80285 ( -0.08958 4.00000)
7.72012 6.22392 4.42750 0.00009 -0.00508 -2.73315 ( -0.08975 4.00000)
7.72012 9.82203 9.48240 -0.00002 0.00529 -2.73316 ( -0.08975 4.00000)
6.17610 5.36865 1.89350 0.00013 -0.00657 -2.80270 ( -0.08958 4.00000)
6.17610 5.32865 6.94840 0.00002 0.00640 -2.80282 ( -0.08958 4.00000)
6.17610 8.89825 4.42750 0.00009 -0.00535 -2.73329 ( -0.08975 4.00000)
6.17610 7.14770 9.48240 0.00007 0.00518 -2.73320 ( -0.08975 4.00000)
7.72012 8.04298 1.89350 0.00004 -0.00658 -2.80306 ( -0.08958 4.00000)
7.72012 8.00297 6.94840 -0.00006 0.00642 -2.80292 ( -0.08958 4.00000)
10.80818 0.87528 4.42750 0.00012 -0.00519 -2.73330 ( -0.08975 4.00000)
10.80818 4.47338 9.48240 0.00009 0.00510 -2.73299 ( -0.08975 4.00000)
9.26415 0.02000 1.89350 0.00002 -0.00657 -2.80294 ( -0.08958 4.00000)
9.26415 10.67730 6.94840 0.00001 0.00646 -2.80299 ( -0.08958 4.00000)
9.26415 3.54960 4.42750 0.00019 -0.00537 -2.73327 ( -0.08975 4.00000)
9.26415 1.79905 9.48240 0.00002 0.00515 -2.73326 ( -0.08975 4.00000)
10.80818 2.69433 1.89350 0.00008 -0.00648 -2.80305 ( -0.08958 4.00000)
10.80818 2.65432 6.94840 0.00000 0.00645 -2.80280 ( -0.08958 4.00000)
10.80818 6.22392 4.42750 -0.00000 -0.00514 -2.73323 ( -0.08975 4.00000)
10.80818 9.82203 9.48240 -0.00006 0.00516 -2.73317 ( -0.08975 4.00000)
9.26415 5.36865 1.89350 0.00001 -0.00661 -2.80276 ( -0.08958 4.00000)
9.26415 5.32865 6.94840 0.00015 0.00647 -2.80285 ( -0.08958 4.00000)
9.26415 8.89825 4.42750 0.00006 -0.00524 -2.73332 ( -0.08975 4.00000)
9.26415 7.14770 9.48240 -0.00007 0.00507 -2.73325 ( -0.08975 4.00000)
10.80818 8.04298 1.89350 0.00014 -0.00659 -2.80313 ( -0.08958 4.00000)
10.80818 8.00297 6.94840 -0.00001 0.00643 -2.80285 ( -0.08958 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00293 -0.00266 0.10504
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
6.981143 0.000014 -0.000058
0.000011 7.038724 0.000043
-0.000057 0.000059 7.306158
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
6.981143 0.000014 -0.000058
0.000011 7.038724 0.000043
-0.000057 0.000059 7.306158
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.00112 -0.00053 0.00001 -0.00038 -0.00054 49.13503
y 0.00152 -0.00073 -0.00020 0.00005 48.11030 0.00013
z 44.27596 42.71301 -81.64632 0.00006 -0.00031 0.00016
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.58931
y 0.00002 -0.00001 -0.00000 0.00000 0.57702 0.00000
z 0.53103 0.51228 -0.97923 0.00000 -0.00000 0.00000
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 2.67035 -0.00003 -0.00001
2 -0.00000 2.67331 0.01514
3 -0.00003 -0.01247 2.62939
ion 2
1 2.67026 -0.00004 -0.00004
2 -0.00003 2.67335 -0.01516
3 -0.00010 0.01248 2.62928
ion 3
1 2.67880 -0.00000 -0.00002
2 0.00000 2.67942 0.00110
3 0.00002 0.00011 2.90845
ion 4
1 2.67874 0.00000 -0.00010
2 -0.00003 2.67939 -0.00109
3 -0.00002 0.00004 2.90843
ion 5
1 2.67039 0.00004 -0.00004
2 -0.00001 2.67331 0.01519
3 0.00001 -0.01249 2.62931
ion 6
1 2.67033 0.00005 0.00002
2 -0.00001 2.67333 -0.01513
3 0.00002 0.01263 2.62929
ion 7
1 2.67878 0.00005 0.00001
2 -0.00006 2.67936 0.00110
3 -0.00007 -0.00001 2.90851
ion 8
1 2.67879 -0.00002 -0.00001
2 0.00001 2.67941 -0.00109
3 -0.00011 -0.00012 2.90853
ion 9
1 2.67037 0.00001 0.00000
2 -0.00002 2.67335 0.01521
3 -0.00010 -0.01247 2.62926
ion 10
1 2.67033 -0.00003 -0.00005
2 -0.00003 2.67332 -0.01511
3 -0.00002 0.01258 2.62933
ion 11
1 2.67874 0.00007 0.00001
2 0.00002 2.67936 0.00113
3 -0.00010 0.00007 2.90859
ion 12
1 2.67884 0.00003 -0.00002
2 -0.00002 2.67940 -0.00107
3 -0.00009 -0.00008 2.90851
ion 13
1 2.67034 0.00003 -0.00004
2 -0.00004 2.67333 0.01519
3 -0.00003 -0.01256 2.62922
ion 14
1 2.67023 -0.00000 -0.00000
2 -0.00000 2.67332 -0.01517
3 -0.00002 0.01257 2.62935
ion 15
1 2.67878 -0.00001 -0.00004
2 0.00004 2.67940 0.00112
3 -0.00004 0.00013 2.90846
ion 16
1 2.67869 -0.00001 -0.00005
2 0.00005 2.67936 -0.00108
3 -0.00003 -0.00009 2.90855
ion 17
1 2.67033 -0.00000 0.00001
2 -0.00004 2.67334 0.01513
3 0.00002 -0.01247 2.62935
ion 18
1 2.67036 -0.00005 -0.00002
2 0.00004 2.67335 -0.01519
3 -0.00003 0.01248 2.62929
ion 19
1 2.67874 0.00003 -0.00004
2 0.00000 2.67942 0.00110
3 -0.00008 0.00008 2.90849
ion 20
1 2.67883 0.00004 -0.00003
2 -0.00002 2.67933 -0.00106
3 -0.00007 -0.00002 2.90852
ion 21
1 2.67035 0.00001 -0.00001
2 0.00000 2.67332 0.01516
3 0.00001 -0.01252 2.62927
ion 22
1 2.67026 0.00002 -0.00003
2 -0.00004 2.67333 -0.01512
3 -0.00010 0.01260 2.62932
ion 23
1 2.67877 0.00001 0.00000
2 0.00001 2.67936 0.00118
3 0.00004 0.00003 2.90847
ion 24
1 2.67868 -0.00006 -0.00000
2 -0.00002 2.67943 -0.00111
3 -0.00007 -0.00008 2.90855
ion 25
1 2.67036 -0.00005 -0.00000
2 -0.00003 2.67329 0.01516
3 0.00000 -0.01251 2.62926
ion 26
1 2.67031 0.00002 -0.00003
2 -0.00003 2.67330 -0.01509
3 -0.00004 0.01253 2.62930
ion 27
1 2.67874 -0.00001 -0.00007
2 -0.00001 2.67941 0.00109
3 -0.00003 0.00012 2.90849
ion 28
1 2.67873 0.00005 0.00001
2 0.00003 2.67943 -0.00112
3 0.00009 -0.00005 2.90853
ion 29
1 2.67037 -0.00005 -0.00005
2 -0.00001 2.67328 0.01516
3 -0.00003 -0.01250 2.62928
ion 30
1 2.67028 -0.00002 0.00001
2 -0.00003 2.67337 -0.01514
3 -0.00001 0.01252 2.62936
ion 31
1 2.67874 -0.00002 0.00001
2 0.00002 2.67940 0.00105
3 0.00001 0.00009 2.90845
ion 32
1 2.67877 -0.00003 -0.00001
2 -0.00002 2.67941 -0.00112
3 -0.00002 -0.00006 2.90853
ion 33
1 2.67039 -0.00004 0.00003
2 0.00002 2.67328 0.01516
3 0.00002 -0.01248 2.62933
ion 34
1 2.67028 -0.00006 -0.00000
2 0.00006 2.67333 -0.01515
3 -0.00005 0.01248 2.62933
ion 35
1 2.67880 0.00004 0.00003
2 0.00000 2.67942 0.00112
3 0.00003 0.00010 2.90846
ion 36
1 2.67875 0.00001 -0.00001
2 -0.00000 2.67937 -0.00105
3 -0.00005 0.00000 2.90852
ion 37
1 2.67038 0.00005 -0.00007
2 -0.00004 2.67330 0.01518
3 0.00003 -0.01252 2.62929
ion 38
1 2.67036 -0.00003 0.00006
2 0.00001 2.67330 -0.01511
3 0.00002 0.01255 2.62936
ion 39
1 2.67882 0.00007 -0.00002
2 -0.00002 2.67937 0.00112
3 -0.00004 0.00007 2.90852
ion 40
1 2.67882 -0.00006 -0.00001
2 0.00004 2.67943 -0.00108
3 -0.00004 -0.00003 2.90849
ion 41
1 2.67032 0.00002 0.00003
2 0.00004 2.67332 0.01522
3 -0.00001 -0.01245 2.62930
ion 42
1 2.67035 -0.00002 -0.00010
2 0.00000 2.67333 -0.01516
3 -0.00003 0.01255 2.62933
ion 43
1 2.67876 0.00008 -0.00001
2 -0.00002 2.67939 0.00111
3 0.00001 0.00008 2.90854
ion 44
1 2.67887 0.00004 -0.00003
2 0.00002 2.67939 -0.00111
3 0.00002 -0.00009 2.90847
ion 45
1 2.67030 0.00003 -0.00003
2 0.00003 2.67333 0.01518
3 0.00002 -0.01250 2.62926
ion 46
1 2.67027 -0.00002 -0.00000
2 -0.00003 2.67338 -0.01516
3 0.00009 0.01255 2.62934
ion 47
1 2.67881 0.00002 -0.00005
2 0.00004 2.67940 0.00109
3 -0.00005 0.00003 2.90846
ion 48
1 2.67873 -0.00004 -0.00002
2 0.00006 2.67938 -0.00109
3 -0.00006 -0.00012 2.90856
ion 49
1 2.67037 -0.00002 0.00000
2 -0.00002 2.67330 0.01514
3 0.00003 -0.01241 2.62936
ion 50
1 2.67037 -0.00002 0.00000
2 0.00004 2.67334 -0.01518
3 -0.00006 0.01247 2.62934
ion 51
1 2.67874 0.00004 -0.00000
2 0.00005 2.67944 0.00112
3 -0.00003 0.00009 2.90855
ion 52
1 2.67881 0.00005 0.00000
2 -0.00001 2.67938 -0.00107
3 -0.00004 0.00003 2.90855
ion 53
1 2.67038 0.00001 0.00002
2 0.00004 2.67329 0.01514
3 0.00010 -0.01251 2.62934
ion 54
1 2.67026 0.00001 -0.00000
2 -0.00002 2.67332 -0.01511
3 -0.00000 0.01258 2.62932
ion 55
1 2.67883 -0.00001 -0.00004
2 0.00001 2.67931 0.00113
3 -0.00002 0.00016 2.90851
ion 56
1 2.67870 -0.00005 -0.00005
2 -0.00002 2.67943 -0.00110
3 -0.00013 -0.00005 2.90851
ion 57
1 2.67039 -0.00004 0.00005
2 0.00004 2.67331 0.01517
3 0.00001 -0.01248 2.62933
ion 58
1 2.67028 0.00001 -0.00005
2 -0.00001 2.67331 -0.01512
3 0.00002 0.01250 2.62932
ion 59
1 2.67879 -0.00001 -0.00004
2 0.00005 2.67942 0.00104
3 -0.00000 0.00009 2.90851
ion 60
1 2.67875 0.00005 -0.00001
2 -0.00002 2.67942 -0.00106
3 0.00010 -0.00000 2.90851
ion 61
1 2.67035 -0.00001 -0.00001
2 0.00002 2.67331 0.01519
3 0.00002 -0.01247 2.62928
ion 62
1 2.67026 0.00003 -0.00005
2 -0.00000 2.67333 -0.01513
3 -0.00003 0.01246 2.62937
ion 63
1 2.67876 -0.00000 0.00002
2 0.00002 2.67940 0.00110
3 -0.00001 0.00009 2.90845
ion 64
1 2.67880 -0.00003 -0.00004
2 0.00000 2.67942 -0.00108
3 -0.00009 -0.00014 2.90857
ion 65
1 -2.69351 0.00005 -0.00007
2 -0.00000 -2.70224 0.00721
3 0.00004 -0.00514 -2.73401
ion 66
1 -2.69337 -0.00007 -0.00002
2 -0.00010 -2.70219 -0.00725
3 -0.00004 0.00533 -2.73415
ion 67
1 -2.65552 -0.00004 0.00011
2 0.00002 -2.65057 -0.00865
3 0.00010 -0.00655 -2.80385
ion 68
1 -2.65576 0.00002 -0.00001
2 0.00000 -2.65070 0.00863
3 -0.00012 0.00634 -2.80372
ion 69
1 -2.69340 0.00006 -0.00004
2 0.00005 -2.70214 0.00722
3 0.00011 -0.00528 -2.73427
ion 70
1 -2.69353 -0.00002 0.00006
2 0.00012 -2.70211 -0.00733
3 0.00006 0.00519 -2.73405
ion 71
1 -2.65555 0.00003 0.00001
2 -0.00005 -2.65058 -0.00867
3 0.00003 -0.00642 -2.80376
ion 72
1 -2.65583 -0.00005 0.00006
2 0.00003 -2.65061 0.00858
3 -0.00009 0.00643 -2.80372
ion 73
1 -2.69346 -0.00008 -0.00003
2 -0.00005 -2.70211 0.00727
3 0.00006 -0.00501 -2.73419
ion 74
1 -2.69351 -0.00002 0.00008
2 0.00004 -2.70214 -0.00722
3 -0.00011 0.00526 -2.73392
ion 75
1 -2.65550 -0.00009 -0.00003
2 -0.00005 -2.65050 -0.00864
3 0.00008 -0.00644 -2.80362
ion 76
1 -2.65582 -0.00007 -0.00004
2 -0.00006 -2.65068 0.00868
3 -0.00003 0.00636 -2.80363
ion 77
1 -2.69330 -0.00007 0.00004
2 -0.00007 -2.70209 0.00717
3 0.00001 -0.00521 -2.73424
ion 78
1 -2.69338 -0.00000 0.00005
2 0.00004 -2.70214 -0.00726
3 -0.00004 0.00530 -2.73414
ion 79
1 -2.65560 0.00007 0.00006
2 0.00001 -2.65062 -0.00856
3 0.00017 -0.00655 -2.80383
ion 80
1 -2.65578 0.00003 -0.00007
2 0.00007 -2.65066 0.00862
3 -0.00001 0.00639 -2.80376
ion 81
1 -2.69344 -0.00000 -0.00005
2 -0.00003 -2.70212 0.00726
3 0.00014 -0.00523 -2.73407
ion 82
1 -2.69344 0.00008 -0.00009
2 -0.00002 -2.70211 -0.00718
3 -0.00003 0.00522 -2.73395
ion 83
1 -2.65544 0.00001 0.00015
2 -0.00003 -2.65042 -0.00857
3 0.00003 -0.00648 -2.80371
ion 84
1 -2.65578 -0.00005 -0.00001
2 -0.00005 -2.65056 0.00859
3 -0.00008 0.00643 -2.80386
ion 85
1 -2.69335 -0.00010 0.00010
2 0.00000 -2.70215 0.00715
3 0.00018 -0.00528 -2.73414
ion 86
1 -2.69349 -0.00008 0.00001
2 0.00004 -2.70217 -0.00728
3 -0.00009 0.00518 -2.73410
ion 87
1 -2.65566 0.00002 -0.00001
2 0.00006 -2.65061 -0.00870
3 0.00012 -0.00653 -2.80379
ion 88
1 -2.65584 0.00004 0.00004
2 0.00003 -2.65058 0.00846
3 0.00004 0.00652 -2.80359
ion 89
1 -2.69349 0.00014 -0.00008
2 -0.00012 -2.70217 0.00725
3 -0.00003 -0.00519 -2.73421
ion 90
1 -2.69351 -0.00004 -0.00000
2 -0.00005 -2.70214 -0.00728
3 -0.00006 0.00519 -2.73405
ion 91
1 -2.65549 0.00002 0.00004
2 0.00004 -2.65057 -0.00864
3 -0.00006 -0.00661 -2.80375
ion 92
1 -2.65582 0.00003 -0.00013
2 -0.00002 -2.65063 0.00859
3 0.00010 0.00654 -2.80384
ion 93
1 -2.69338 0.00006 0.00005
2 0.00006 -2.70222 0.00734
3 0.00007 -0.00517 -2.73416
ion 94
1 -2.69351 0.00002 -0.00002
2 -0.00004 -2.70216 -0.00720
3 -0.00008 0.00507 -2.73415
ion 95
1 -2.65557 0.00011 -0.00000
2 -0.00008 -2.65050 -0.00843
3 0.00008 -0.00652 -2.80395
ion 96
1 -2.65575 -0.00012 0.00010
2 -0.00004 -2.65063 0.00862
3 -0.00004 0.00645 -2.80379
ion 97
1 -2.69341 0.00012 -0.00010
2 0.00000 -2.70216 0.00724
3 0.00014 -0.00518 -2.73405
ion 98
1 -2.69344 -0.00012 0.00007
2 -0.00006 -2.70209 -0.00728
3 -0.00012 0.00526 -2.73401
ion 99
1 -2.65551 -0.00001 0.00008
2 0.00009 -2.65057 -0.00870
3 0.00007 -0.00659 -2.80369
ion 100
1 -2.65573 0.00000 -0.00006
2 0.00004 -2.65063 0.00856
3 0.00002 0.00644 -2.80376
ion 101
1 -2.69330 0.00018 -0.00008
2 0.00005 -2.70203 0.00720
3 0.00010 -0.00527 -2.73423
ion 102
1 -2.69349 -0.00004 0.00002
2 0.00009 -2.70204 -0.00736
3 -0.00002 0.00511 -2.73401
ion 103
1 -2.65557 0.00005 0.00005
2 0.00001 -2.65061 -0.00863
3 0.00000 -0.00646 -2.80381
ion 104
1 -2.65582 -0.00002 0.00010
2 0.00002 -2.65060 0.00860
3 -0.00002 0.00653 -2.80367
ion 105
1 -2.69345 -0.00004 0.00000
2 0.00000 -2.70205 0.00735
3 0.00007 -0.00506 -2.73397
ion 106
1 -2.69340 -0.00010 0.00007
2 0.00007 -2.70209 -0.00728
3 -0.00004 0.00532 -2.73398
ion 107
1 -2.65547 -0.00007 0.00003
2 -0.00006 -2.65046 -0.00867
3 0.00011 -0.00655 -2.80352
ion 108
1 -2.65583 -0.00003 -0.00006
2 -0.00011 -2.65061 0.00860
3 -0.00001 0.00642 -2.80364
ion 109
1 -2.69334 -0.00004 0.00011
2 -0.00008 -2.70218 0.00735
3 0.00007 -0.00533 -2.73411
ion 110
1 -2.69344 -0.00007 -0.00001
2 -0.00008 -2.70206 -0.00730
3 0.00004 0.00520 -2.73402
ion 111
1 -2.65559 0.00008 0.00009
2 -0.00000 -2.65061 -0.00854
3 0.00002 -0.00656 -2.80388
ion 112
1 -2.65578 0.00002 0.00007
2 0.00004 -2.65067 0.00855
3 -0.00008 0.00644 -2.80374
ion 113
1 -2.69338 -0.00008 -0.00002
2 -0.00002 -2.70205 0.00729
3 0.00010 -0.00517 -2.73413
ion 114
1 -2.69344 0.00006 -0.00006
2 0.00001 -2.70213 -0.00730
3 0.00006 0.00512 -2.73381
ion 115
1 -2.65551 0.00001 0.00013
2 0.00002 -2.65049 -0.00865
3 -0.00001 -0.00655 -2.80376
ion 116
1 -2.65592 -0.00003 -0.00002
2 -0.00002 -2.65061 0.00854
3 -0.00001 0.00648 -2.80382
ion 117
1 -2.69327 -0.00015 0.00004
2 0.00004 -2.70205 0.00723
3 0.00016 -0.00535 -2.73409
ion 118
1 -2.69355 -0.00006 0.00006
2 0.00011 -2.70211 -0.00721
3 -0.00001 0.00517 -2.73408
ion 119
1 -2.65564 -0.00000 0.00003
2 -0.00002 -2.65060 -0.00871
3 0.00006 -0.00646 -2.80387
ion 120
1 -2.65586 0.00001 0.00017
2 0.00006 -2.65067 0.00857
3 -0.00002 0.00647 -2.80362
ion 121
1 -2.69346 0.00017 -0.00002
2 -0.00002 -2.70214 0.00733
3 -0.00003 -0.00512 -2.73405
ion 122
1 -2.69344 0.00001 0.00007
2 -0.00001 -2.70211 -0.00729
3 -0.00008 0.00518 -2.73400
ion 123
1 -2.65544 -0.00002 0.00007
2 0.00002 -2.65057 -0.00864
3 -0.00001 -0.00659 -2.80358
ion 124
1 -2.65577 0.00007 -0.00005
2 0.00001 -2.65073 0.00852
3 0.00013 0.00649 -2.80367
ion 125
1 -2.69340 -0.00001 0.00001
2 -0.00000 -2.70207 0.00732
3 0.00004 -0.00522 -2.73414
ion 126
1 -2.69344 0.00002 0.00004
2 0.00002 -2.70215 -0.00730
3 -0.00009 0.00509 -2.73407
ion 127
1 -2.65557 0.00011 -0.00011
2 -0.00003 -2.65058 -0.00857
3 0.00012 -0.00657 -2.80395
ion 128
1 -2.65580 -0.00001 0.00008
2 -0.00001 -2.65063 0.00861
3 -0.00004 0.00646 -2.80367
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 14234.0668: real time 14255.1214
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): 14313.505
User time (sec): 14123.252
System time (sec): 190.254
Elapsed time (sec): 14334.786
Maximum memory used (kb): 11810316.
Average memory used (kb): N/A
Minor page faults: 24355587
Major page faults: 0
Voluntary context switches: 271913
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