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ufo/test/raman-extract/0/1/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 2024.11.22 18:35:41
running 1 mpi-ranks, with 1 threads/rank, on 1 nodes
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
OpenACC runtime initialized ... 1 GPUs detected
--------------------------------------------------------------------------------------------------------
INCAR:
LWAVE = F
LCHARG = F
LELF = F
LEPSILON = T
LCALCEPS = F
PREC = Accurate
EDIFF = 1E-9
ISIF = 3
IBRION = -1
ISMEAR = 0
VOSKOWN = 1
ISYM = 0
LREAL = F
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
VRHFIN =Si: s2p2
LEXCH = PE
EATOM = 103.0669 eV, 7.5752 Ry
TITEL = PAW_PBE Si 05Jan2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 28.085; ZVAL = 4.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A)
ENMAX = 245.345; ENMIN = 184.009 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 322.069
DEXC = 0.000
RMAX = 1.950 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.993 radius for radial grids
RDEPT = 1.837 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -1785.8828 2.0000
2 0 0.50 -139.4969 2.0000
2 1 1.50 -95.5546 6.0000
3 0 0.50 -10.8127 2.0000
3 1 0.50 -4.0811 2.0000
3 2 1.50 -4.0817 0.0000
Description
l E TYP RCUT TYP RCUT
0 -10.8127223 23 1.900
0 -7.6451159 23 1.900
1 -4.0811372 23 1.900
1 2.4879257 23 1.900
2 -4.0817478 7 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
VRHFIN =C: s2p2
LEXCH = PE
EATOM = 147.1560 eV, 10.8157 Ry
TITEL = PAW_PBE C 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 12.011; ZVAL = 4.000 mass and valenz
RCORE = 1.500 outmost cutoff radius
RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 644.873
DEXC = 0.000
RMAX = 1.529 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.501 radius for radial grids
RDEPT = 1.300 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -273.3789 2.0000
2 0 0.50 -13.7508 2.0000
2 1 0.50 -5.2854 2.0000
3 2 1.50 -5.4423 0.0000
Description
l E TYP RCUT TYP RCUT
0 -13.7508458 23 1.200
0 -8.2022199 23 1.200
1 -5.2854383 23 1.500
1 34.0145650 23 1.500
2 -5.4423304 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: some random comment to make VASP happy
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
VTST: version 4.1, (05/19/21)
CHAIN: initializing optimizer
OPT: Using VASP Dynamics algorithm
CHAIN: Read ICHAIN 0
POSCAR: some random comment to make VASP happy
positions in direct lattice
No initial velocities read in
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.127 0.083 0.250- 71 1.89 83 1.89 67 1.89 65 1.90 21 3.09 5 3.09 17 3.09 49 3.09
29 3.09 13 3.09 8 3.09 4 3.09 20 3.09 7 3.09 3 3.09 19 3.09
2 0.127 0.417 0.750- 92 1.89 72 1.89 76 1.89 66 1.90 22 3.09 30 3.09 6 3.09 14 3.09
18 3.09 50 3.09 11 3.09 27 3.09 7 3.09 12 3.09 28 3.09 8 3.09
3 0.002 0.000 1.000- 74 1.89 122 1.89 70 1.89 67 1.90 7 3.09 15 3.09 55 3.09 63 3.09
19 3.09 51 3.09 10 3.09 58 3.09 6 3.09 1 3.09 13 3.09 49 3.09
4 0.002 0.000 0.500- 65 1.89 113 1.89 77 1.89 68 1.90 8 3.09 56 3.09 16 3.09 64 3.09
20 3.09 52 3.09 1 3.09 49 3.09 13 3.09 10 3.09 6 3.09 58 3.09
5 0.002 0.333 0.250- 119 1.89 71 1.89 75 1.89 69 1.90 49 3.09 1 3.09 57 3.09 9 3.09
53 3.09 21 3.09 56 3.09 8 3.09 12 3.09 55 3.09 7 3.09 11 3.09
6 0.002 0.167 0.750- 120 1.89 72 1.89 68 1.89 70 1.90 50 3.09 58 3.09 2 3.09 10 3.09
54 3.09 22 3.09 55 3.09 7 3.09 3 3.09 56 3.09 4 3.09 8 3.09
7 0.127 0.250 1.000- 70 1.89 86 1.89 66 1.89 71 1.90 3 3.09 11 3.09 19 3.09 27 3.09
23 3.09 55 3.09 22 3.09 6 3.09 2 3.09 1 3.09 21 3.09 5 3.09
8 0.127 0.250 0.500- 65 1.89 69 1.89 85 1.89 72 1.90 4 3.09 20 3.09 12 3.09 28 3.09
24 3.09 56 3.09 1 3.09 21 3.09 5 3.09 22 3.09 6 3.09 2 3.09
9 0.127 0.583 0.250- 91 1.89 79 1.89 75 1.89 73 1.90 21 3.09 29 3.09 5 3.09 13 3.09
25 3.09 57 3.09 12 3.09 28 3.09 16 3.09 11 3.09 27 3.09 15 3.09
10 0.127 0.917 0.750- 84 1.89 80 1.89 68 1.89 74 1.90 22 3.09 30 3.09 6 3.09 14 3.09
26 3.09 58 3.09 3 3.09 19 3.09 15 3.09 4 3.09 20 3.09 16 3.09
11 0.002 0.500 1.000- 66 1.89 114 1.89 78 1.89 75 1.90 7 3.09 15 3.09 55 3.09 63 3.09
27 3.09 59 3.09 2 3.09 50 3.09 14 3.09 9 3.09 57 3.09 5 3.09
12 0.002 0.500 0.500- 73 1.89 121 1.89 69 1.89 76 1.90 8 3.09 16 3.09 56 3.09 64 3.09
28 3.09 60 3.09 9 3.09 57 3.09 5 3.09 2 3.09 50 3.09 14 3.09
13 0.002 0.833 0.250- 127 1.89 79 1.89 67 1.89 77 1.90 57 3.09 9 3.09 61 3.09 49 3.09
1 3.09 29 3.09 64 3.09 16 3.09 4 3.09 63 3.09 15 3.09 3 3.09
14 0.002 0.667 0.750- 128 1.89 80 1.89 76 1.89 78 1.90 50 3.09 58 3.09 2 3.09 10 3.09
62 3.09 30 3.09 63 3.09 15 3.09 11 3.09 64 3.09 16 3.09 12 3.09
15 0.127 0.750 1.000- 78 1.89 94 1.89 74 1.89 79 1.90 3 3.09 11 3.09 19 3.09 27 3.09
31 3.09 63 3.09 30 3.09 14 3.09 10 3.09 29 3.09 13 3.09 9 3.09
16 0.127 0.750 0.500- 77 1.89 93 1.89 73 1.89 80 1.90 12 3.09 28 3.09 4 3.09 20 3.09
32 3.09 64 3.09 29 3.09 13 3.09 9 3.09 30 3.09 14 3.09 10 3.09
17 0.377 0.083 0.250- 87 1.89 83 1.89 99 1.89 81 1.90 21 3.09 37 3.09 33 3.09 1 3.09
29 3.09 45 3.09 24 3.09 20 3.09 36 3.09 23 3.09 35 3.09 19 3.09
18 0.377 0.417 0.750- 92 1.89 108 1.89 88 1.89 82 1.90 22 3.09 30 3.09 38 3.09 46 3.09
2 3.09 34 3.09 43 3.09 27 3.09 23 3.09 44 3.09 28 3.09 24 3.09
19 0.252 0.000 1.000- 74 1.89 90 1.89 86 1.89 83 1.90 7 3.09 15 3.09 23 3.09 31 3.09
3 3.09 35 3.09 10 3.09 26 3.09 22 3.09 17 3.09 1 3.09 29 3.09
20 0.252 0.000 0.500- 65 1.89 81 1.89 93 1.89 84 1.90 8 3.09 24 3.09 16 3.09 32 3.09
4 3.09 36 3.09 17 3.09 1 3.09 29 3.09 26 3.09 10 3.09 22 3.09
21 0.252 0.333 0.250- 71 1.89 87 1.89 91 1.89 85 1.90 1 3.09 17 3.09 9 3.09 25 3.09
37 3.09 5 3.09 8 3.09 24 3.09 28 3.09 7 3.09 23 3.09 27 3.09
22 0.252 0.167 0.750- 72 1.89 88 1.89 84 1.89 86 1.90 2 3.09 10 3.09 18 3.09 26 3.09
38 3.09 6 3.09 7 3.09 23 3.09 19 3.09 8 3.09 24 3.09 20 3.09
23 0.377 0.250 1.000- 86 1.89 102 1.89 82 1.89 87 1.90 19 3.09 27 3.09 35 3.09 43 3.09
39 3.09 7 3.09 22 3.09 38 3.09 18 3.09 17 3.09 37 3.09 21 3.09
24 0.377 0.250 0.500- 81 1.89 85 1.89 101 1.89 88 1.90 20 3.09 36 3.09 28 3.09 44 3.09
40 3.09 8 3.09 17 3.09 21 3.09 37 3.09 22 3.09 38 3.09 18 3.09
25 0.377 0.583 0.250- 91 1.89 107 1.89 95 1.89 89 1.90 21 3.09 29 3.09 37 3.09 45 3.09
41 3.09 9 3.09 44 3.09 28 3.09 32 3.09 27 3.09 43 3.09 31 3.09
26 0.377 0.917 0.750- 84 1.89 100 1.89 96 1.89 90 1.90 22 3.09 30 3.09 38 3.09 46 3.09
42 3.09 10 3.09 35 3.09 19 3.09 31 3.09 36 3.09 20 3.09 32 3.09
27 0.252 0.500 1.000- 66 1.89 82 1.89 94 1.89 91 1.90 7 3.09 15 3.09 23 3.09 31 3.09
11 3.09 43 3.09 18 3.09 2 3.09 30 3.09 25 3.09 9 3.09 21 3.09
28 0.252 0.500 0.500- 73 1.89 89 1.89 85 1.89 92 1.90 8 3.09 16 3.09 24 3.09 32 3.09
12 3.09 44 3.09 9 3.09 25 3.09 21 3.09 18 3.09 2 3.09 30 3.09
29 0.252 0.833 0.250- 79 1.89 95 1.89 83 1.89 93 1.90 9 3.09 25 3.09 45 3.09 1 3.09
17 3.09 13 3.09 32 3.09 16 3.09 20 3.09 15 3.09 31 3.09 19 3.09
30 0.252 0.667 0.750- 80 1.89 96 1.89 92 1.89 94 1.90 2 3.09 10 3.09 18 3.09 26 3.09
46 3.09 14 3.09 31 3.09 15 3.09 27 3.09 32 3.09 16 3.09 28 3.09
31 0.377 0.750 1.000- 94 1.89 110 1.89 90 1.89 95 1.90 19 3.09 27 3.09 35 3.09 43 3.09
15 3.09 47 3.09 46 3.09 30 3.09 26 3.09 29 3.09 45 3.09 25 3.09
32 0.377 0.750 0.500- 93 1.89 109 1.89 89 1.89 96 1.90 28 3.09 44 3.09 36 3.09 20 3.09
16 3.09 48 3.09 45 3.09 29 3.09 25 3.09 46 3.09 30 3.09 26 3.09
33 0.627 0.083 0.250- 103 1.89 99 1.89 115 1.89 97 1.90 37 3.09 53 3.09 49 3.09 17 3.09
45 3.09 61 3.09 40 3.09 36 3.09 52 3.09 39 3.09 51 3.09 35 3.09
34 0.627 0.417 0.750- 108 1.89 124 1.89 104 1.89 98 1.90 38 3.09 46 3.09 54 3.09 62 3.09
18 3.09 50 3.09 59 3.09 43 3.09 39 3.09 60 3.09 44 3.09 40 3.09
35 0.502 0.000 1.000- 90 1.89 106 1.89 102 1.89 99 1.90 23 3.09 31 3.09 39 3.09 47 3.09
19 3.09 51 3.09 26 3.09 42 3.09 38 3.09 33 3.09 17 3.09 45 3.09
36 0.502 0.000 0.500- 81 1.89 97 1.89 109 1.89 100 1.90 24 3.09 40 3.09 32 3.09 48 3.09
20 3.09 52 3.09 33 3.09 17 3.09 45 3.09 42 3.09 26 3.09 38 3.09
37 0.502 0.333 0.250- 87 1.89 103 1.89 107 1.89 101 1.90 17 3.09 33 3.09 25 3.09 41 3.09
21 3.09 53 3.09 24 3.09 40 3.09 44 3.09 23 3.09 39 3.09 43 3.09
38 0.502 0.167 0.750- 88 1.89 104 1.89 100 1.89 102 1.90 18 3.09 26 3.09 34 3.09 42 3.09
22 3.09 54 3.09 23 3.09 39 3.09 35 3.09 24 3.09 40 3.09 36 3.09
39 0.627 0.250 1.000- 102 1.89 118 1.89 98 1.89 103 1.90 35 3.09 43 3.09 51 3.09 59 3.09
55 3.09 23 3.09 38 3.09 54 3.09 34 3.09 33 3.09 53 3.09 37 3.09
40 0.627 0.250 0.500- 97 1.89 101 1.89 117 1.89 104 1.90 36 3.09 52 3.09 44 3.09 60 3.09
56 3.09 24 3.09 33 3.09 37 3.09 53 3.09 38 3.09 54 3.09 34 3.09
41 0.627 0.583 0.250- 107 1.89 123 1.89 111 1.89 105 1.90 37 3.09 45 3.09 53 3.09 61 3.09
57 3.09 25 3.09 60 3.09 44 3.09 48 3.09 43 3.09 59 3.09 47 3.09
42 0.627 0.917 0.750- 100 1.89 116 1.89 112 1.89 106 1.90 38 3.09 46 3.09 54 3.09 62 3.09
58 3.09 26 3.09 51 3.09 35 3.09 47 3.09 52 3.09 36 3.09 48 3.09
43 0.502 0.500 1.000- 82 1.89 98 1.89 110 1.89 107 1.90 23 3.09 31 3.09 39 3.09 47 3.09
27 3.09 59 3.09 34 3.09 18 3.09 46 3.09 41 3.09 25 3.09 37 3.09
44 0.502 0.500 0.500- 89 1.89 105 1.89 101 1.89 108 1.90 24 3.09 32 3.09 40 3.09 48 3.09
28 3.09 60 3.09 25 3.09 41 3.09 37 3.09 34 3.09 18 3.09 46 3.09
45 0.502 0.833 0.250- 95 1.89 111 1.89 99 1.89 109 1.90 25 3.09 41 3.09 29 3.09 61 3.09
17 3.09 33 3.09 48 3.09 32 3.09 36 3.09 31 3.09 47 3.09 35 3.09
46 0.502 0.667 0.750- 96 1.89 112 1.89 108 1.89 110 1.90 18 3.09 26 3.09 34 3.09 42 3.09
30 3.09 62 3.09 47 3.09 31 3.09 43 3.09 48 3.09 32 3.09 44 3.09
47 0.627 0.750 1.000- 110 1.89 126 1.89 106 1.89 111 1.90 35 3.09 43 3.09 51 3.09 59 3.09
31 3.09 63 3.09 62 3.09 46 3.09 42 3.09 45 3.09 61 3.09 41 3.09
48 0.627 0.750 0.500- 109 1.89 125 1.89 105 1.89 112 1.90 44 3.09 60 3.09 52 3.09 36 3.09
32 3.09 64 3.09 61 3.09 45 3.09 41 3.09 62 3.09 46 3.09 42 3.09
49 0.877 0.083 0.250- 119 1.89 67 1.89 115 1.89 113 1.90 5 3.09 53 3.09 13 3.09 33 3.09
1 3.09 61 3.09 56 3.09 52 3.09 4 3.09 55 3.09 51 3.09 3 3.09
50 0.877 0.417 0.750- 76 1.89 124 1.89 120 1.89 114 1.90 6 3.09 14 3.09 54 3.09 62 3.09
2 3.09 34 3.09 59 3.09 11 3.09 55 3.09 60 3.09 12 3.09 56 3.09
51 0.752 0.000 1.000- 106 1.89 122 1.89 118 1.89 115 1.90 39 3.09 47 3.09 55 3.09 63 3.09
35 3.09 3 3.09 58 3.09 42 3.09 54 3.09 33 3.09 49 3.09 61 3.09
52 0.752 0.000 0.500- 97 1.89 113 1.89 125 1.89 116 1.90 40 3.09 56 3.09 48 3.09 64 3.09
36 3.09 4 3.09 33 3.09 49 3.09 61 3.09 42 3.09 58 3.09 54 3.09
53 0.752 0.333 0.250- 103 1.89 119 1.89 123 1.89 117 1.90 33 3.09 49 3.09 41 3.09 57 3.09
5 3.09 37 3.09 56 3.09 40 3.09 60 3.09 55 3.09 39 3.09 59 3.09
54 0.752 0.167 0.750- 104 1.89 120 1.89 116 1.89 118 1.90 34 3.09 42 3.09 50 3.09 58 3.09
6 3.09 38 3.09 55 3.09 39 3.09 51 3.09 56 3.09 40 3.09 52 3.09
55 0.877 0.250 1.000- 118 1.89 70 1.89 114 1.89 119 1.90 51 3.09 59 3.09 3 3.09 11 3.09
7 3.09 39 3.09 6 3.09 54 3.09 50 3.09 49 3.09 5 3.09 53 3.09
56 0.877 0.250 0.500- 113 1.89 117 1.89 69 1.89 120 1.90 52 3.09 4 3.09 60 3.09 12 3.09
8 3.09 40 3.09 49 3.09 5 3.09 53 3.09 6 3.09 54 3.09 50 3.09
57 0.877 0.583 0.250- 75 1.89 123 1.89 127 1.89 121 1.90 5 3.09 13 3.09 53 3.09 61 3.09
9 3.09 41 3.09 60 3.09 12 3.09 64 3.09 59 3.09 11 3.09 63 3.09
58 0.877 0.917 0.750- 68 1.89 116 1.89 128 1.89 122 1.90 6 3.09 14 3.09 54 3.09 62 3.09
10 3.09 42 3.09 51 3.09 3 3.09 63 3.09 52 3.09 4 3.09 64 3.09
59 0.752 0.500 1.000- 98 1.89 114 1.89 126 1.89 123 1.90 39 3.09 47 3.09 55 3.09 63 3.09
43 3.09 11 3.09 34 3.09 50 3.09 62 3.09 41 3.09 57 3.09 53 3.09
60 0.752 0.500 0.500- 105 1.89 121 1.89 117 1.89 124 1.90 40 3.09 48 3.09 56 3.09 64 3.09
44 3.09 12 3.09 57 3.09 41 3.09 53 3.09 34 3.09 50 3.09 62 3.09
61 0.752 0.833 0.250- 111 1.89 127 1.89 115 1.89 125 1.90 41 3.09 57 3.09 13 3.09 45 3.09
49 3.09 33 3.09 48 3.09 64 3.09 52 3.09 63 3.09 47 3.09 51 3.09
62 0.752 0.667 0.750- 112 1.89 128 1.89 124 1.89 126 1.90 34 3.09 42 3.09 50 3.09 58 3.09
14 3.09 46 3.09 47 3.09 63 3.09 59 3.09 48 3.09 64 3.09 60 3.09
63 0.877 0.750 1.000- 126 1.89 78 1.89 122 1.89 127 1.90 51 3.09 59 3.09 3 3.09 11 3.09
15 3.09 47 3.09 14 3.09 62 3.09 58 3.09 13 3.09 61 3.09 57 3.09
64 0.877 0.750 0.500- 125 1.89 77 1.89 121 1.89 128 1.90 60 3.09 12 3.09 52 3.09 4 3.09
16 3.09 48 3.09 13 3.09 61 3.09 57 3.09 14 3.09 62 3.09 58 3.09
65 0.127 0.083 0.438- 8 1.89 4 1.89 20 1.89 1 1.90
66 0.127 0.417 0.938- 11 1.89 27 1.89 7 1.89 2 1.90
67 0.002 0.000 0.187- 49 1.89 13 1.89 1 1.89 3 1.90
68 0.002 0.000 0.687- 58 1.89 6 1.89 10 1.89 4 1.90
69 0.002 0.333 0.438- 8 1.89 56 1.89 12 1.89 5 1.90
70 0.002 0.167 0.938- 7 1.89 55 1.89 3 1.89 6 1.90
71 0.127 0.250 0.187- 1 1.89 21 1.89 5 1.89 7 1.90
72 0.127 0.250 0.687- 22 1.89 6 1.89 2 1.89 8 1.90
73 0.127 0.583 0.438- 12 1.89 28 1.89 16 1.89 9 1.90
74 0.127 0.917 0.938- 3 1.89 19 1.89 15 1.89 10 1.90
75 0.002 0.500 0.187- 57 1.89 5 1.89 9 1.89 11 1.90
76 0.002 0.500 0.687- 50 1.89 14 1.89 2 1.89 12 1.90
77 0.002 0.833 0.438- 16 1.89 64 1.89 4 1.89 13 1.90
78 0.002 0.667 0.938- 15 1.89 63 1.89 11 1.89 14 1.90
79 0.127 0.750 0.187- 29 1.89 13 1.89 9 1.89 15 1.90
80 0.127 0.750 0.687- 30 1.89 14 1.89 10 1.89 16 1.90
81 0.377 0.083 0.438- 24 1.89 20 1.89 36 1.89 17 1.90
82 0.377 0.417 0.938- 27 1.89 43 1.89 23 1.89 18 1.90
83 0.252 0.000 0.187- 1 1.89 17 1.89 29 1.89 19 1.90
84 0.252 0.000 0.687- 10 1.89 26 1.89 22 1.89 20 1.90
85 0.252 0.333 0.438- 8 1.89 24 1.89 28 1.89 21 1.90
86 0.252 0.167 0.938- 7 1.89 23 1.89 19 1.89 22 1.90
87 0.377 0.250 0.187- 17 1.89 21 1.89 37 1.89 23 1.90
88 0.377 0.250 0.687- 22 1.89 38 1.89 18 1.89 24 1.90
89 0.377 0.583 0.438- 28 1.89 44 1.89 32 1.89 25 1.90
90 0.377 0.917 0.938- 19 1.89 35 1.89 31 1.89 26 1.90
91 0.252 0.500 0.187- 9 1.89 25 1.89 21 1.89 27 1.90
92 0.252 0.500 0.687- 2 1.89 18 1.89 30 1.89 28 1.90
93 0.252 0.833 0.438- 16 1.89 32 1.89 20 1.89 29 1.90
94 0.252 0.667 0.938- 15 1.89 31 1.89 27 1.89 30 1.90
95 0.377 0.750 0.187- 29 1.89 45 1.89 25 1.89 31 1.90
96 0.377 0.750 0.687- 30 1.89 46 1.89 26 1.89 32 1.90
97 0.627 0.083 0.438- 40 1.89 36 1.89 52 1.89 33 1.90
98 0.627 0.417 0.938- 43 1.89 59 1.89 39 1.89 34 1.90
99 0.502 0.000 0.187- 17 1.89 33 1.89 45 1.89 35 1.90
100 0.502 0.000 0.687- 26 1.89 42 1.89 38 1.89 36 1.90
101 0.502 0.333 0.438- 24 1.89 40 1.89 44 1.89 37 1.90
102 0.502 0.167 0.938- 23 1.89 39 1.89 35 1.89 38 1.90
103 0.627 0.250 0.187- 33 1.89 37 1.89 53 1.89 39 1.90
104 0.627 0.250 0.687- 38 1.89 54 1.89 34 1.89 40 1.90
105 0.627 0.583 0.438- 44 1.89 60 1.89 48 1.89 41 1.90
106 0.627 0.917 0.938- 35 1.89 51 1.89 47 1.89 42 1.90
107 0.502 0.500 0.187- 25 1.89 41 1.89 37 1.89 43 1.90
108 0.502 0.500 0.687- 18 1.89 34 1.89 46 1.89 44 1.90
109 0.502 0.833 0.438- 32 1.89 48 1.89 36 1.89 45 1.90
110 0.502 0.667 0.938- 31 1.89 47 1.89 43 1.89 46 1.90
111 0.627 0.750 0.187- 45 1.89 61 1.89 41 1.89 47 1.90
112 0.627 0.750 0.687- 46 1.89 62 1.89 42 1.89 48 1.90
113 0.877 0.083 0.438- 56 1.89 52 1.89 4 1.89 49 1.90
114 0.877 0.417 0.938- 59 1.89 11 1.89 55 1.89 50 1.90
115 0.752 0.000 0.187- 33 1.89 49 1.89 61 1.89 51 1.90
116 0.752 0.000 0.687- 42 1.89 58 1.89 54 1.89 52 1.90
117 0.752 0.333 0.438- 40 1.89 56 1.89 60 1.89 53 1.90
118 0.752 0.167 0.938- 39 1.89 55 1.89 51 1.89 54 1.90
119 0.877 0.250 0.187- 49 1.89 5 1.89 53 1.89 55 1.90
120 0.877 0.250 0.687- 6 1.89 54 1.89 50 1.89 56 1.90
121 0.877 0.583 0.438- 60 1.89 12 1.89 64 1.89 57 1.90
122 0.877 0.917 0.938- 51 1.89 3 1.89 63 1.89 58 1.90
123 0.752 0.500 0.187- 41 1.89 57 1.89 53 1.89 59 1.90
124 0.752 0.500 0.687- 34 1.89 50 1.89 62 1.89 60 1.90
125 0.752 0.833 0.438- 48 1.89 64 1.89 52 1.89 61 1.90
126 0.752 0.667 0.938- 47 1.89 63 1.89 59 1.89 62 1.90
127 0.877 0.750 0.187- 13 1.89 61 1.89 57 1.89 63 1.90
128 0.877 0.750 0.687- 14 1.89 62 1.89 58 1.89 64 1.90
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1335.8603
direct lattice vectors reciprocal lattice vectors
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
length of vectors
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
position of ions in fractional coordinates (direct lattice)
0.126619000 0.083333500 0.249905000
0.126619000 0.416667000 0.749905000
0.001619150 0.000000000 0.999848000
0.001619150 0.000000130 0.499848000
0.001618850 0.333333000 0.249905000
0.001618850 0.166667000 0.749905000
0.126619000 0.250000000 0.999848000
0.126619000 0.250000000 0.499848000
0.126619000 0.583333000 0.249905000
0.126619000 0.916667000 0.749905000
0.001619150 0.500000000 0.999848000
0.001619150 0.500000000 0.499848000
0.001618850 0.833333000 0.249905000
0.001618850 0.666667000 0.749905000
0.126619000 0.750000000 0.999848000
0.126619000 0.750000000 0.499848000
0.376619000 0.083333500 0.249905000
0.376619000 0.416667000 0.749905000
0.251619000 0.000000000 0.999848000
0.251619000 0.000000130 0.499848000
0.251619000 0.333333000 0.249905000
0.251619000 0.166667000 0.749905000
0.376619000 0.250000000 0.999848000
0.376619000 0.250000000 0.499848000
0.376619000 0.583333000 0.249905000
0.376619000 0.916667000 0.749905000
0.251619000 0.500000000 0.999848000
0.251619000 0.500000000 0.499848000
0.251619000 0.833333000 0.249905000
0.251619000 0.666667000 0.749905000
0.376619000 0.750000000 0.999848000
0.376619000 0.750000000 0.499848000
0.626619000 0.083333500 0.249905000
0.626619000 0.416667000 0.749905000
0.501619000 0.000000000 0.999848000
0.501619000 0.000000130 0.499848000
0.501619000 0.333333000 0.249905000
0.501619000 0.166667000 0.749905000
0.626619000 0.250000000 0.999848000
0.626619000 0.250000000 0.499848000
0.626619000 0.583333000 0.249905000
0.626619000 0.916667000 0.749905000
0.501619000 0.500000000 0.999848000
0.501619000 0.500000000 0.499848000
0.501619000 0.833333000 0.249905000
0.501619000 0.666667000 0.749905000
0.626619000 0.750000000 0.999848000
0.626619000 0.750000000 0.499848000
0.876619000 0.083333500 0.249905000
0.876619000 0.416667000 0.749905000
0.751619000 0.000000000 0.999848000
0.751619000 0.000000130 0.499848000
0.751619000 0.333333000 0.249905000
0.751619000 0.166667000 0.749905000
0.876619000 0.250000000 0.999848000
0.876619000 0.250000000 0.499848000
0.876619000 0.583333000 0.249905000
0.876619000 0.916667000 0.749905000
0.751619000 0.500000000 0.999848000
0.751619000 0.500000000 0.499848000
0.751619000 0.833333000 0.249905000
0.751619000 0.666667000 0.749905000
0.876619000 0.750000000 0.999848000
0.876619000 0.750000000 0.499848000
0.126619000 0.083333500 0.437941000
0.126619000 0.416667000 0.937941000
0.001618620 0.000000000 0.187296000
0.001618620 0.000000006 0.687296000
0.001619080 0.333333000 0.437941000
0.001619080 0.166667000 0.937941000
0.126619000 0.250000000 0.187296000
0.126619000 0.250000000 0.687296000
0.126619000 0.583333000 0.437941000
0.126619000 0.916667000 0.937941000
0.001618620 0.500000000 0.187296000
0.001618620 0.500000000 0.687296000
0.001619080 0.833333000 0.437941000
0.001619080 0.666667000 0.937941000
0.126619000 0.750000000 0.187296000
0.126619000 0.750000000 0.687296000
0.376619000 0.083333500 0.437941000
0.376619000 0.416667000 0.937941000
0.251619000 0.000000000 0.187296000
0.251619000 0.000000006 0.687296000
0.251619000 0.333333000 0.437941000
0.251619000 0.166667000 0.937941000
0.376619000 0.250000000 0.187296000
0.376619000 0.250000000 0.687296000
0.376619000 0.583333000 0.437941000
0.376619000 0.916667000 0.937941000
0.251619000 0.500000000 0.187296000
0.251619000 0.500000000 0.687296000
0.251619000 0.833333000 0.437941000
0.251619000 0.666667000 0.937941000
0.376619000 0.750000000 0.187296000
0.376619000 0.750000000 0.687296000
0.626619000 0.083333500 0.437941000
0.626619000 0.416667000 0.937941000
0.501619000 0.000000000 0.187296000
0.501619000 0.000000006 0.687296000
0.501619000 0.333333000 0.437941000
0.501619000 0.166667000 0.937941000
0.626619000 0.250000000 0.187296000
0.626619000 0.250000000 0.687296000
0.626619000 0.583333000 0.437941000
0.626619000 0.916667000 0.937941000
0.501619000 0.500000000 0.187296000
0.501619000 0.500000000 0.687296000
0.501619000 0.833333000 0.437941000
0.501619000 0.666667000 0.937941000
0.626619000 0.750000000 0.187296000
0.626619000 0.750000000 0.687296000
0.876619000 0.083333500 0.437941000
0.876619000 0.416667000 0.937941000
0.751619000 0.000000000 0.187296000
0.751619000 0.000000006 0.687296000
0.751619000 0.333333000 0.437941000
0.751619000 0.166667000 0.937941000
0.876619000 0.250000000 0.187296000
0.876619000 0.250000000 0.687296000
0.876619000 0.583333000 0.437941000
0.876619000 0.916667000 0.937941000
0.751619000 0.500000000 0.187296000
0.751619000 0.500000000 0.687296000
0.751619000 0.833333000 0.437941000
0.751619000 0.666667000 0.937941000
0.876619000 0.750000000 0.187296000
0.876619000 0.750000000 0.687296000
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
----------------------------------------------------------------------------------------
KPOINTS: some comment make VASP happy
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.026985746 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.031160511 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.032971308 0.000000000 0.000000000 0.333333333
Length of vectors
0.026985746 0.031160511 0.032971308
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 14 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
0.000000 0.000000 0.333333 2.000000
0.333333 0.000000 0.333333 2.000000
-0.333333 0.000000 0.333333 2.000000
0.000000 0.333333 0.333333 2.000000
0.000000 -0.333333 0.333333 2.000000
0.333333 0.333333 0.333333 2.000000
-0.333333 -0.333333 0.333333 2.000000
-0.333333 0.333333 -0.333333 2.000000
0.333333 -0.333333 -0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.026986 0.000000 0.000000 2.000000
0.000000 0.031161 0.000000 2.000000
0.026986 0.031161 0.000000 2.000000
-0.026986 0.031161 0.000000 2.000000
0.000000 0.000000 0.032971 2.000000
0.026986 0.000000 0.032971 2.000000
-0.026986 0.000000 0.032971 2.000000
0.000000 0.031161 0.032971 2.000000
0.000000 -0.031161 0.032971 2.000000
0.026986 0.031161 0.032971 2.000000
-0.026986 -0.031161 0.032971 2.000000
-0.026986 0.031161 -0.032971 2.000000
0.026986 -0.031161 -0.032971 2.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 27 k-points in 1st BZ
the following 27 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.03703704 1 t-inv F
0.333333 0.000000 0.000000 0.03703704 2 t-inv F
0.000000 0.333333 0.000000 0.03703704 3 t-inv F
0.333333 0.333333 0.000000 0.03703704 4 t-inv F
-0.333333 0.333333 0.000000 0.03703704 5 t-inv F
0.000000 0.000000 0.333333 0.03703704 6 t-inv F
0.333333 0.000000 0.333333 0.03703704 7 t-inv F
-0.333333 0.000000 0.333333 0.03703704 8 t-inv F
0.000000 0.333333 0.333333 0.03703704 9 t-inv F
0.000000 -0.333333 0.333333 0.03703704 10 t-inv F
0.333333 0.333333 0.333333 0.03703704 11 t-inv F
-0.333333 -0.333333 0.333333 0.03703704 12 t-inv F
-0.333333 0.333333 -0.333333 0.03703704 13 t-inv F
0.333333 -0.333333 -0.333333 0.03703704 14 t-inv F
-0.333333 -0.000000 -0.000000 0.03703704 2 t-inv T
-0.000000 -0.333333 -0.000000 0.03703704 3 t-inv T
-0.333333 -0.333333 -0.000000 0.03703704 4 t-inv T
0.333333 -0.333333 -0.000000 0.03703704 5 t-inv T
-0.000000 -0.000000 -0.333333 0.03703704 6 t-inv T
-0.333333 -0.000000 -0.333333 0.03703704 7 t-inv T
0.333333 -0.000000 -0.333333 0.03703704 8 t-inv T
-0.000000 -0.333333 -0.333333 0.03703704 9 t-inv T
-0.000000 0.333333 -0.333333 0.03703704 10 t-inv T
-0.333333 -0.333333 -0.333333 0.03703704 11 t-inv T
0.333333 0.333333 -0.333333 0.03703704 12 t-inv T
0.333333 -0.333333 0.333333 0.03703704 13 t-inv T
-0.333333 0.333333 0.333333 0.03703704 14 t-inv T
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 321
number of dos NEDOS = 301 number of ions NIONS = 128
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 411600
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 10500
dimension x,y,z NGX = 84 NGY = 70 NGZ = 70
dimension x,y,z NGXF= 168 NGYF= 140 NGZF= 140
support grid NGXF= 168 NGYF= 140 NGZF= 140
ions per type = 64 64
NGX,Y,Z is equivalent to a cutoff of 11.31, 10.88, 11.51 a.u.
NGXF,Y,Z is equivalent to a cutoff of 22.61, 21.76, 23.02 a.u.
SYSTEM = unknown system
POSCAR = some random comment to make VASP happy
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 0 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 20.14 17.44 16.49*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-08 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000
Ionic relaxation
EDIFFG = 0.1E-07 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.349E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 12.01
Ionic Valenz
ZVAL = 4.00 4.00
Atomic Wigner-Seitz radii
RWIGS = -1.00 -1.00
virtual crystal weights
VCA = 1.00 1.00
NELECT = 512.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 0; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.78E-12 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 10.44 70.43
Fermi-wavevector in a.u.,A,eV,Ry = 1.189171 2.247208 19.240389 1.414129
Thomas-Fermi vector in A = 2.325285
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= T determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 65
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1335.86
direct lattice vectors reciprocal lattice vectors
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
length of vectors
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
old parameters found on file WAVECAR:
energy-cutoff : 400.00
volume of cell : 1325.19
direct lattice vectors reciprocal lattice vectors
12.319600105 0.000000000 0.000000000 0.081171466 0.000000000 0.000000000
0.000000000 10.669086456 0.000000000 0.000000000 0.093728737 0.000000000
0.000000000 0.000000000 10.082200050 0.000000000 0.000000000 0.099184701
length of vectors
k-points in units of 2pi/SCALE and weight: some comment make VASP happy
0.00000000 0.00000000 0.00000000 0.037
0.02698575 0.00000000 0.00000000 0.074
0.00000000 0.03116051 0.00000000 0.074
0.02698575 0.03116051 0.00000000 0.074
-0.02698575 0.03116051 0.00000000 0.074
0.00000000 0.00000000 0.03297131 0.074
0.02698575 0.00000000 0.03297131 0.074
-0.02698575 0.00000000 0.03297131 0.074
0.00000000 0.03116051 0.03297131 0.074
0.00000000 -0.03116051 0.03297131 0.074
0.02698575 0.03116051 0.03297131 0.074
-0.02698575 -0.03116051 0.03297131 0.074
-0.02698575 0.03116051 -0.03297131 0.074
0.02698575 -0.03116051 -0.03297131 0.074
k-points in reciprocal lattice and weights: some comment make VASP happy
0.00000000 0.00000000 0.00000000 0.037
0.33333333 0.00000000 0.00000000 0.074
0.00000000 0.33333333 0.00000000 0.074
0.33333333 0.33333333 0.00000000 0.074
-0.33333333 0.33333333 0.00000000 0.074
0.00000000 0.00000000 0.33333333 0.074
0.33333333 0.00000000 0.33333333 0.074
-0.33333333 0.00000000 0.33333333 0.074
0.00000000 0.33333333 0.33333333 0.074
0.00000000 -0.33333333 0.33333333 0.074
0.33333333 0.33333333 0.33333333 0.074
-0.33333333 -0.33333333 0.33333333 0.074
-0.33333333 0.33333333 -0.33333333 0.074
0.33333333 -0.33333333 -0.33333333 0.074
position of ions in fractional coordinates (direct lattice)
0.12661900 0.08333350 0.24990500
0.12661900 0.41666700 0.74990500
0.00161915 0.00000000 0.99984800
0.00161915 0.00000013 0.49984800
0.00161885 0.33333300 0.24990500
0.00161885 0.16666700 0.74990500
0.12661900 0.25000000 0.99984800
0.12661900 0.25000000 0.49984800
0.12661900 0.58333300 0.24990500
0.12661900 0.91666700 0.74990500
0.00161915 0.50000000 0.99984800
0.00161915 0.50000000 0.49984800
0.00161885 0.83333300 0.24990500
0.00161885 0.66666700 0.74990500
0.12661900 0.75000000 0.99984800
0.12661900 0.75000000 0.49984800
0.37661900 0.08333350 0.24990500
0.37661900 0.41666700 0.74990500
0.25161900 0.00000000 0.99984800
0.25161900 0.00000013 0.49984800
0.25161900 0.33333300 0.24990500
0.25161900 0.16666700 0.74990500
0.37661900 0.25000000 0.99984800
0.37661900 0.25000000 0.49984800
0.37661900 0.58333300 0.24990500
0.37661900 0.91666700 0.74990500
0.25161900 0.50000000 0.99984800
0.25161900 0.50000000 0.49984800
0.25161900 0.83333300 0.24990500
0.25161900 0.66666700 0.74990500
0.37661900 0.75000000 0.99984800
0.37661900 0.75000000 0.49984800
0.62661900 0.08333350 0.24990500
0.62661900 0.41666700 0.74990500
0.50161900 0.00000000 0.99984800
0.50161900 0.00000013 0.49984800
0.50161900 0.33333300 0.24990500
0.50161900 0.16666700 0.74990500
0.62661900 0.25000000 0.99984800
0.62661900 0.25000000 0.49984800
0.62661900 0.58333300 0.24990500
0.62661900 0.91666700 0.74990500
0.50161900 0.50000000 0.99984800
0.50161900 0.50000000 0.49984800
0.50161900 0.83333300 0.24990500
0.50161900 0.66666700 0.74990500
0.62661900 0.75000000 0.99984800
0.62661900 0.75000000 0.49984800
0.87661900 0.08333350 0.24990500
0.87661900 0.41666700 0.74990500
0.75161900 0.00000000 0.99984800
0.75161900 0.00000013 0.49984800
0.75161900 0.33333300 0.24990500
0.75161900 0.16666700 0.74990500
0.87661900 0.25000000 0.99984800
0.87661900 0.25000000 0.49984800
0.87661900 0.58333300 0.24990500
0.87661900 0.91666700 0.74990500
0.75161900 0.50000000 0.99984800
0.75161900 0.50000000 0.49984800
0.75161900 0.83333300 0.24990500
0.75161900 0.66666700 0.74990500
0.87661900 0.75000000 0.99984800
0.87661900 0.75000000 0.49984800
0.12661900 0.08333350 0.43794100
0.12661900 0.41666700 0.93794100
0.00161862 0.00000000 0.18729600
0.00161862 0.00000001 0.68729600
0.00161908 0.33333300 0.43794100
0.00161908 0.16666700 0.93794100
0.12661900 0.25000000 0.18729600
0.12661900 0.25000000 0.68729600
0.12661900 0.58333300 0.43794100
0.12661900 0.91666700 0.93794100
0.00161862 0.50000000 0.18729600
0.00161862 0.50000000 0.68729600
0.00161908 0.83333300 0.43794100
0.00161908 0.66666700 0.93794100
0.12661900 0.75000000 0.18729600
0.12661900 0.75000000 0.68729600
0.37661900 0.08333350 0.43794100
0.37661900 0.41666700 0.93794100
0.25161900 0.00000000 0.18729600
0.25161900 0.00000001 0.68729600
0.25161900 0.33333300 0.43794100
0.25161900 0.16666700 0.93794100
0.37661900 0.25000000 0.18729600
0.37661900 0.25000000 0.68729600
0.37661900 0.58333300 0.43794100
0.37661900 0.91666700 0.93794100
0.25161900 0.50000000 0.18729600
0.25161900 0.50000000 0.68729600
0.25161900 0.83333300 0.43794100
0.25161900 0.66666700 0.93794100
0.37661900 0.75000000 0.18729600
0.37661900 0.75000000 0.68729600
0.62661900 0.08333350 0.43794100
0.62661900 0.41666700 0.93794100
0.50161900 0.00000000 0.18729600
0.50161900 0.00000001 0.68729600
0.50161900 0.33333300 0.43794100
0.50161900 0.16666700 0.93794100
0.62661900 0.25000000 0.18729600
0.62661900 0.25000000 0.68729600
0.62661900 0.58333300 0.43794100
0.62661900 0.91666700 0.93794100
0.50161900 0.50000000 0.18729600
0.50161900 0.50000000 0.68729600
0.50161900 0.83333300 0.43794100
0.50161900 0.66666700 0.93794100
0.62661900 0.75000000 0.18729600
0.62661900 0.75000000 0.68729600
0.87661900 0.08333350 0.43794100
0.87661900 0.41666700 0.93794100
0.75161900 0.00000000 0.18729600
0.75161900 0.00000001 0.68729600
0.75161900 0.33333300 0.43794100
0.75161900 0.16666700 0.93794100
0.87661900 0.25000000 0.18729600
0.87661900 0.25000000 0.68729600
0.87661900 0.58333300 0.43794100
0.87661900 0.91666700 0.93794100
0.75161900 0.50000000 0.18729600
0.75161900 0.50000000 0.68729600
0.75161900 0.83333300 0.43794100
0.75161900 0.66666700 0.93794100
0.87661900 0.75000000 0.18729600
0.87661900 0.75000000 0.68729600
position of ions in cartesian coordinates (Angst):
1.56402321 0.89144345 2.52648957
1.56402321 4.45721190 7.58138957
0.02000006 0.00000000 10.10826331
0.02000006 0.00000139 5.05336331
0.01999636 3.56576310 2.52648957
0.01999636 1.78288690 7.58138957
1.56402321 2.67432500 10.10826331
1.56402321 2.67432500 5.05336331
1.56402321 6.24008810 2.52648957
1.56402321 9.80586190 7.58138957
0.02000006 5.34865000 10.10826331
0.02000006 5.34865000 5.05336331
0.01999636 8.91441310 2.52648957
0.01999636 7.13153690 7.58138957
1.56402321 8.02297500 10.10826331
1.56402321 8.02297500 5.05336331
4.65207321 0.89144345 2.52648957
4.65207321 4.45721190 7.58138957
3.10804821 0.00000000 10.10826331
3.10804821 0.00000139 5.05336331
3.10804821 3.56576310 2.52648957
3.10804821 1.78288690 7.58138957
4.65207321 2.67432500 10.10826331
4.65207321 2.67432500 5.05336331
4.65207321 6.24008810 2.52648957
4.65207321 9.80586190 7.58138957
3.10804821 5.34865000 10.10826331
3.10804821 5.34865000 5.05336331
3.10804821 8.91441310 2.52648957
3.10804821 7.13153690 7.58138957
4.65207321 8.02297500 10.10826331
4.65207321 8.02297500 5.05336331
7.74012321 0.89144345 2.52648957
7.74012321 4.45721190 7.58138957
6.19609821 0.00000000 10.10826331
6.19609821 0.00000139 5.05336331
6.19609821 3.56576310 2.52648957
6.19609821 1.78288690 7.58138957
7.74012321 2.67432500 10.10826331
7.74012321 2.67432500 5.05336331
7.74012321 6.24008810 2.52648957
7.74012321 9.80586190 7.58138957
6.19609821 5.34865000 10.10826331
6.19609821 5.34865000 5.05336331
6.19609821 8.91441310 2.52648957
6.19609821 7.13153690 7.58138957
7.74012321 8.02297500 10.10826331
7.74012321 8.02297500 5.05336331
10.82817321 0.89144345 2.52648957
10.82817321 4.45721190 7.58138957
9.28414821 0.00000000 10.10826331
9.28414821 0.00000139 5.05336331
9.28414821 3.56576310 2.52648957
9.28414821 1.78288690 7.58138957
10.82817321 2.67432500 10.10826331
10.82817321 2.67432500 5.05336331
10.82817321 6.24008810 2.52648957
10.82817321 9.80586190 7.58138957
9.28414821 5.34865000 10.10826331
9.28414821 5.34865000 5.05336331
9.28414821 8.91441310 2.52648957
9.28414821 7.13153690 7.58138957
10.82817321 8.02297500 10.10826331
10.82817321 8.02297500 5.05336331
1.56402321 0.89144345 4.42749592
1.56402321 4.45721190 9.48239592
0.01999352 0.00000000 1.89352510
0.01999352 0.00000007 6.94842510
0.01999920 3.56576310 4.42749592
0.01999920 1.78288690 9.48239592
1.56402321 2.67432500 1.89352510
1.56402321 2.67432500 6.94842510
1.56402321 6.24008810 4.42749592
1.56402321 9.80586190 9.48239592
0.01999352 5.34865000 1.89352510
0.01999352 5.34865000 6.94842510
0.01999920 8.91441310 4.42749592
0.01999920 7.13153690 9.48239592
1.56402321 8.02297500 1.89352510
1.56402321 8.02297500 6.94842510
4.65207321 0.89144345 4.42749592
4.65207321 4.45721190 9.48239592
3.10804821 0.00000000 1.89352510
3.10804821 0.00000007 6.94842510
3.10804821 3.56576310 4.42749592
3.10804821 1.78288690 9.48239592
4.65207321 2.67432500 1.89352510
4.65207321 2.67432500 6.94842510
4.65207321 6.24008810 4.42749592
4.65207321 9.80586190 9.48239592
3.10804821 5.34865000 1.89352510
3.10804821 5.34865000 6.94842510
3.10804821 8.91441310 4.42749592
3.10804821 7.13153690 9.48239592
4.65207321 8.02297500 1.89352510
4.65207321 8.02297500 6.94842510
7.74012321 0.89144345 4.42749592
7.74012321 4.45721190 9.48239592
6.19609821 0.00000000 1.89352510
6.19609821 0.00000007 6.94842510
6.19609821 3.56576310 4.42749592
6.19609821 1.78288690 9.48239592
7.74012321 2.67432500 1.89352510
7.74012321 2.67432500 6.94842510
7.74012321 6.24008810 4.42749592
7.74012321 9.80586190 9.48239592
6.19609821 5.34865000 1.89352510
6.19609821 5.34865000 6.94842510
6.19609821 8.91441310 4.42749592
6.19609821 7.13153690 9.48239592
7.74012321 8.02297500 1.89352510
7.74012321 8.02297500 6.94842510
10.82817321 0.89144345 4.42749592
10.82817321 4.45721190 9.48239592
9.28414821 0.00000000 1.89352510
9.28414821 0.00000007 6.94842510
9.28414821 3.56576310 4.42749592
9.28414821 1.78288690 9.48239592
10.82817321 2.67432500 1.89352510
10.82817321 2.67432500 6.94842510
10.82817321 6.24008810 4.42749592
10.82817321 9.80586190 9.48239592
9.28414821 5.34865000 1.89352510
9.28414821 5.34865000 6.94842510
9.28414821 8.91441310 4.42749592
9.28414821 7.13153690 9.48239592
10.82817321 8.02297500 1.89352510
10.82817321 8.02297500 6.94842510
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 24247
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 24248
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 24261
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 24297
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 24297
k-point 6 : 0.0000 0.0000 0.3333 plane waves: 24299
k-point 7 : 0.3333 0.0000 0.3333 plane waves: 24272
k-point 8 : -0.3333 0.0000 0.3333 plane waves: 24272
k-point 9 : 0.0000 0.3333 0.3333 plane waves: 24251
k-point 10 : 0.0000-0.3333 0.3333 plane waves: 24251
k-point 11 : 0.3333 0.3333 0.3333 plane waves: 24258
k-point 12 : -0.3333-0.3333 0.3333 plane waves: 24258
k-point 13 : -0.3333 0.3333-0.3333 plane waves: 24258
k-point 14 : 0.3333-0.3333-0.3333 plane waves: 24258
maximum and minimum number of plane-waves per node : 24299 24247
maximum number of plane-waves: 24299
maximum index in each direction:
IXMAX= 20 IYMAX= 17 IZMAX= 16
IXMIN= -20 IYMIN= -17 IZMIN= -16
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 2261005. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 93308. kBytes
fftplans : 113644. kBytes
grid : 202836. kBytes
one-center: 393. kBytes
wavefun : 1820824. kBytes
INWAV: cpu time 0.9090: real time 1.9158
Broyden mixing: mesh for mixing (old mesh)
NGX = 41 NGY = 35 NGZ = 33
(NGX =168 NGY =140 NGZ =140)
gives a total of 47355 points
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 10006 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
First call to EWALD: gamma= 0.161
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0755: real time 0.0754
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.1036: real time 0.1041
SETDIJ: cpu time 0.0844: real time 0.0845
EDDAV: cpu time 18.3663: real time 18.4174
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.8162: real time 0.8168
MIXING: cpu time 0.0489: real time 0.0489
--------------------------------------------
LOOP: cpu time 19.4247: real time 19.4769
eigenvalue-minimisations : 10494
total energy-change (2. order) :-0.9537162E+03 (-0.1194547E+03)
number of electron 512.0000046 magnetization
augmentation part -8.0675619 magnetization
Broyden mixing:
rms(total) = 0.23181E+01 rms(broyden)= 0.23180E+01
rms(prec ) = 0.23560E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35510260
-Hartree energ DENC = -2058.13419002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.00958436
PAW double counting = 86469.45249187 -85390.75253278
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1104.52373820
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.71621343 eV
energy without entropy = -953.71621343 energy(sigma->0) = -953.71621343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
POTLOK: cpu time 0.0487: real time 0.0486
SETDIJ: cpu time 0.0793: real time 0.0794
EDDAV: cpu time 18.1290: real time 18.1682
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7903: real time 0.7910
MIXING: cpu time 0.0540: real time 0.0541
--------------------------------------------
LOOP: cpu time 19.1066: real time 19.1466
eigenvalue-minimisations : 10592
total energy-change (2. order) :-0.1087440E+02 (-0.1211812E+02)
number of electron 512.0000048 magnetization
augmentation part -7.7982337 magnetization
Broyden mixing:
rms(total) = 0.17408E+01 rms(broyden)= 0.17408E+01
rms(prec ) = 0.17605E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8997
1.8997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35510260
-Hartree energ DENC = -2039.38247462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.70634305
PAW double counting = 81152.38750369 -80073.55712519
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1076.07044824
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.59060989 eV
energy without entropy = -964.59060989 energy(sigma->0) = -964.59060989
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
POTLOK: cpu time 0.0511: real time 0.0512
SETDIJ: cpu time 0.0801: real time 0.0803
EDDAV: cpu time 18.0378: real time 18.0787
DOS: cpu time 0.0055: real time 0.0054
CHARGE: cpu time 0.7885: real time 0.7889
MIXING: cpu time 0.0481: real time 0.0482
--------------------------------------------
LOOP: cpu time 19.0111: real time 19.0527
eigenvalue-minimisations : 10535
total energy-change (2. order) : 0.3595294E+00 (-0.3747533E+00)
number of electron 512.0000047 magnetization
augmentation part -7.9144933 magnetization
Broyden mixing:
rms(total) = 0.48071E+00 rms(broyden)= 0.48070E+00
rms(prec ) = 0.48276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7294
0.9789 2.4799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35510260
-Hartree energ DENC = -2063.67472273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.50695168
PAW double counting = 69994.12585080 -68915.77326740
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1099.39941225
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.23108046 eV
energy without entropy = -964.23108046 energy(sigma->0) = -964.23108046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
POTLOK: cpu time 0.0596: real time 0.0598
SETDIJ: cpu time 0.0791: real time 0.0792
EDDAV: cpu time 18.5675: real time 18.6147
DOS: cpu time 0.0054: real time 0.0055
CHARGE: cpu time 0.7801: real time 0.7805
MIXING: cpu time 0.0488: real time 0.0490
--------------------------------------------
LOOP: cpu time 19.5405: real time 19.5886
eigenvalue-minimisations : 10960
total energy-change (2. order) :-0.4748036E-01 (-0.4833077E-01)
number of electron 512.0000047 magnetization
augmentation part -7.9147332 magnetization
Broyden mixing:
rms(total) = 0.94156E-01 rms(broyden)= 0.94154E-01
rms(prec ) = 0.10820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6315
2.4659 0.9688 1.4598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35510260
-Hartree energ DENC = -2062.14370726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.39374102
PAW double counting = 66098.82541480 -65020.62182097
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1098.08311664
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.27856083 eV
energy without entropy = -964.27856083 energy(sigma->0) = -964.27856083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
POTLOK: cpu time 0.0518: real time 0.0519
SETDIJ: cpu time 0.0815: real time 0.0816
EDDAV: cpu time 17.9774: real time 18.0178
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.8022: real time 0.8026
MIXING: cpu time 0.0330: real time 0.0331
--------------------------------------------
LOOP: cpu time 18.9514: real time 18.9925
eigenvalue-minimisations : 10462
total energy-change (2. order) : 0.2020326E-01 (-0.7953589E-02)
number of electron 512.0000047 magnetization
augmentation part -7.8749253 magnetization
Broyden mixing:
rms(total) = 0.29584E-01 rms(broyden)= 0.29576E-01
rms(prec ) = 0.31806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5913
2.5404 0.9764 1.4241 1.4241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35510260
-Hartree energ DENC = -2057.16653101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.01461694
PAW double counting = 65934.45276148 -64856.23077436
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1093.48687444
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25835757 eV
energy without entropy = -964.25835757 energy(sigma->0) = -964.25835757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0604: real time 0.0605
SETDIJ: cpu time 0.0816: real time 0.0817
EDDAV: cpu time 17.8260: real time 17.8770
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7013: real time 0.7018
MIXING: cpu time 0.0225: real time 0.0225
--------------------------------------------
LOOP: cpu time 18.6971: real time 18.7490
eigenvalue-minimisations : 10360
total energy-change (2. order) :-0.1542849E-03 (-0.1096301E-02)
number of electron 512.0000047 magnetization
augmentation part -7.8810463 magnetization
Broyden mixing:
rms(total) = 0.91654E-02 rms(broyden)= 0.91639E-02
rms(prec ) = 0.10028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5389
2.5502 1.0163 1.5276 1.3002 1.3002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35510260
-Hartree energ DENC = -2058.37935900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10650673
PAW double counting = 65832.97558156 -64754.75633332
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.61039723
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25851185 eV
energy without entropy = -964.25851185 energy(sigma->0) = -964.25851185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0298: real time 0.0299
SETDIJ: cpu time 0.0744: real time 0.0744
EDDAV: cpu time 18.2979: real time 18.3418
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.8130: real time 0.8146
MIXING: cpu time 0.0548: real time 0.0550
--------------------------------------------
LOOP: cpu time 19.2753: real time 19.3210
eigenvalue-minimisations : 10751
total energy-change (2. order) : 0.1917543E-04 (-0.1131032E-03)
number of electron 512.0000047 magnetization
augmentation part -7.8818136 magnetization
Broyden mixing:
rms(total) = 0.24645E-02 rms(broyden)= 0.24637E-02
rms(prec ) = 0.28178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
2.5531 1.5632 1.5632 0.9476 1.1018 1.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35510260
-Hartree energ DENC = -2058.30427090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10261357
PAW double counting = 65847.57634232 -64769.35300026
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.53512765
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25849268 eV
energy without entropy = -964.25849268 energy(sigma->0) = -964.25849268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0601: real time 0.0602
SETDIJ: cpu time 0.0804: real time 0.0805
EDDAV: cpu time 18.1095: real time 18.1594
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.8009: real time 0.8015
MIXING: cpu time 0.0482: real time 0.0483
--------------------------------------------
LOOP: cpu time 19.1043: real time 19.1551
eigenvalue-minimisations : 10592
total energy-change (2. order) : 0.1632434E-05 (-0.9042044E-05)
number of electron 512.0000047 magnetization
augmentation part -7.8815754 magnetization
Broyden mixing:
rms(total) = 0.14001E-02 rms(broyden)= 0.14000E-02
rms(prec ) = 0.15148E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4411
2.5529 1.6763 1.6763 1.0125 1.0125 1.0786 1.0786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35510260
-Hartree energ DENC = -2058.28403859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10136979
PAW double counting = 65850.76657508 -64772.54227087
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.51517860
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25849105 eV
energy without entropy = -964.25849105 energy(sigma->0) = -964.25849105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0569: real time 0.0571
SETDIJ: cpu time 0.0794: real time 0.0793
EDDAV: cpu time 18.3175: real time 18.3721
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.7956: real time 0.7960
MIXING: cpu time 0.0344: real time 0.0344
--------------------------------------------
LOOP: cpu time 19.2894: real time 19.3444
eigenvalue-minimisations : 10792
total energy-change (2. order) :-0.5654190E-06 (-0.2141114E-05)
number of electron 512.0000047 magnetization
augmentation part -7.8814073 magnetization
Broyden mixing:
rms(total) = 0.64956E-03 rms(broyden)= 0.64942E-03
rms(prec ) = 0.69140E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4506
2.5464 1.9977 1.7593 0.9655 1.1211 1.1211 1.0470 1.0470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35510260
-Hartree energ DENC = -2058.26961541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10069868
PAW double counting = 65857.17125033 -64778.94591497
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.50039482
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25849161 eV
energy without entropy = -964.25849161 energy(sigma->0) = -964.25849161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0622: real time 0.0624
SETDIJ: cpu time 0.0812: real time 0.0813
EDDAV: cpu time 18.9409: real time 18.9833
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7986: real time 0.7991
MIXING: cpu time 0.0546: real time 0.0548
--------------------------------------------
LOOP: cpu time 19.9431: real time 19.9864
eigenvalue-minimisations : 11231
total energy-change (2. order) : 0.1664814E-06 (-0.1328923E-06)
number of electron 512.0000047 magnetization
augmentation part -7.8813587 magnetization
Broyden mixing:
rms(total) = 0.22482E-03 rms(broyden)= 0.22480E-03
rms(prec ) = 0.23496E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4702
2.5595 2.5595 1.5513 1.5368 1.0353 1.0353 0.9345 1.0099 1.0099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35510260
-Hartree energ DENC = -2058.26071591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10032482
PAW double counting = 65861.04064737 -64782.81472733
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.49128466
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25849144 eV
energy without entropy = -964.25849144 energy(sigma->0) = -964.25849144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0565: real time 0.0566
SETDIJ: cpu time 0.0788: real time 0.0789
EDDAV: cpu time 17.3628: real time 17.4109
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.8040: real time 0.8049
MIXING: cpu time 0.0427: real time 0.0427
--------------------------------------------
LOOP: cpu time 18.3501: real time 18.3992
eigenvalue-minimisations : 10095
total energy-change (2. order) : 0.3381956E-07 (-0.3308431E-07)
number of electron 512.0000047 magnetization
augmentation part -7.8813099 magnetization
Broyden mixing:
rms(total) = 0.67602E-04 rms(broyden)= 0.67584E-04
rms(prec ) = 0.75008E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4881
2.7259 2.5248 1.7902 1.3679 1.3679 1.1299 0.9801 0.9801 1.0071 1.0071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35510260
-Hartree energ DENC = -2058.25447869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10002560
PAW double counting = 65863.06258866 -64784.83637014
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.48504821
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25849141 eV
energy without entropy = -964.25849141 energy(sigma->0) = -964.25849141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0534: real time 0.0532
SETDIJ: cpu time 0.0802: real time 0.0804
EDDAV: cpu time 17.7800: real time 17.8261
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7793: real time 0.7806
MIXING: cpu time 0.0509: real time 0.0510
--------------------------------------------
LOOP: cpu time 18.7491: real time 18.7967
eigenvalue-minimisations : 10279
total energy-change (2. order) : 0.5873585E-07 (-0.3090075E-08)
number of electron 512.0000047 magnetization
augmentation part -7.8813322 magnetization
Broyden mixing:
rms(total) = 0.24979E-04 rms(broyden)= 0.24978E-04
rms(prec ) = 0.27731E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4988
2.6871 2.4604 2.2822 1.7261 1.0201 1.0201 1.2481 1.0728 1.0728 0.9484
0.9484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35510260
-Hartree energ DENC = -2058.25903435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10040081
PAW double counting = 65862.85310393 -64784.62691732
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.48926064
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25849135 eV
energy without entropy = -964.25849135 energy(sigma->0) = -964.25849135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0567: real time 0.0568
SETDIJ: cpu time 0.0814: real time 0.0816
EDDAV: cpu time 17.4250: real time 17.5274
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.7999: real time 0.8005
MIXING: cpu time 0.0427: real time 0.0426
--------------------------------------------
LOOP: cpu time 18.4112: real time 18.5143
eigenvalue-minimisations : 10109
total energy-change (2. order) :-0.2422325E-07 (-0.8725836E-09)
number of electron 512.0000047 magnetization
augmentation part -7.8813304 magnetization
Broyden mixing:
rms(total) = 0.90457E-05 rms(broyden)= 0.90422E-05
rms(prec ) = 0.10778E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4814
2.6101 2.6101 1.9744 1.9744 1.3523 1.3523 1.0172 1.0172 1.0428 1.0428
0.9699 0.8129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35510260
-Hartree energ DENC = -2058.25879122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10038468
PAW double counting = 65862.73920197 -64784.51304232
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.48906058
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25849138 eV
energy without entropy = -964.25849138 energy(sigma->0) = -964.25849138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.0587: real time 0.0588
SETDIJ: cpu time 0.0860: real time 0.0872
EDDAV: cpu time 12.1158: real time 12.1447
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.6831: real time 0.6837
MIXING: cpu time 0.0275: real time 0.0275
--------------------------------------------
LOOP: cpu time 12.9764: real time 13.0072
eigenvalue-minimisations : 5878
total energy-change (2. order) :-0.8497864E-08 (-0.1741109E-09)
number of electron 512.0000047 magnetization
augmentation part -7.8813276 magnetization
Broyden mixing:
rms(total) = 0.66341E-05 rms(broyden)= 0.66332E-05
rms(prec ) = 0.75981E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5039
2.7130 2.6759 2.4546 1.6788 1.6788 1.0258 1.0258 1.3067 1.1074 1.1074
0.9691 0.9691 0.8387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35510260
-Hartree energ DENC = -2058.25819365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10034028
PAW double counting = 65862.75689977 -64784.53073763
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.48850490
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25849138 eV
energy without entropy = -964.25849138 energy(sigma->0) = -964.25849138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.0305: real time 0.0305
SETDIJ: cpu time 0.0749: real time 0.0750
EDDAV: cpu time 11.9638: real time 11.9994
DOS: cpu time 0.0054: real time 0.0054
--------------------------------------------
LOOP: cpu time 12.0746: real time 12.1103
eigenvalue-minimisations : 5759
total energy-change (2. order) : 0.6498340E-09 (-0.7535574E-10)
number of electron 512.0000047 magnetization
augmentation part -7.8813276 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35510260
-Hartree energ DENC = -2058.25837444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10035549
PAW double counting = 65862.73083347 -64784.50467425
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.48867340
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25849138 eV
energy without entropy = -964.25849138 energy(sigma->0) = -964.25849138
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991
(the norm of the test charge is 1.0000)
1 -80.5168 2 -80.5168 3 -80.4746 4 -80.4746 5 -80.5168
6 -80.5168 7 -80.4746 8 -80.4746 9 -80.5168 10 -80.5168
11 -80.4746 12 -80.4746 13 -80.5168 14 -80.5168 15 -80.4746
16 -80.4746 17 -80.5168 18 -80.5168 19 -80.4746 20 -80.4746
21 -80.5168 22 -80.5168 23 -80.4746 24 -80.4746 25 -80.5168
26 -80.5168 27 -80.4746 28 -80.4746 29 -80.5168 30 -80.5168
31 -80.4746 32 -80.4746 33 -80.5168 34 -80.5168 35 -80.4746
36 -80.4746 37 -80.5168 38 -80.5168 39 -80.4746 40 -80.4746
41 -80.5168 42 -80.5168 43 -80.4746 44 -80.4746 45 -80.5168
46 -80.5168 47 -80.4746 48 -80.4746 49 -80.5168 50 -80.5168
51 -80.4746 52 -80.4746 53 -80.5168 54 -80.5168 55 -80.4746
56 -80.4746 57 -80.5168 58 -80.5168 59 -80.4746 60 -80.4746
61 -80.5168 62 -80.5168 63 -80.4746 64 -80.4746 65 -44.9021
66 -44.9021 67 -44.9632 68 -44.9633 69 -44.9021 70 -44.9021
71 -44.9633 72 -44.9633 73 -44.9021 74 -44.9021 75 -44.9633
76 -44.9633 77 -44.9021 78 -44.9021 79 -44.9633 80 -44.9633
81 -44.9021 82 -44.9021 83 -44.9632 84 -44.9633 85 -44.9021
86 -44.9021 87 -44.9633 88 -44.9632 89 -44.9021 90 -44.9021
91 -44.9633 92 -44.9633 93 -44.9021 94 -44.9021 95 -44.9633
96 -44.9633 97 -44.9021 98 -44.9021 99 -44.9632 100 -44.9633
101 -44.9021 102 -44.9021 103 -44.9633 104 -44.9632 105 -44.9021
106 -44.9021 107 -44.9633 108 -44.9633 109 -44.9021 110 -44.9021
111 -44.9632 112 -44.9632 113 -44.9021 114 -44.9021 115 -44.9632
116 -44.9632 117 -44.9021 118 -44.9021 119 -44.9633 120 -44.9632
121 -44.9021 122 -44.9021 123 -44.9632 124 -44.9632 125 -44.9021
126 -44.9021 127 -44.9632 128 -44.9632
E-fermi : 9.0205 XC(G=0): -11.3152 alpha+bet :-16.2924
Fermi energy: 9.0204712635
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -7.3376 2.00000
2 -6.5393 2.00000
3 -6.5393 2.00000
4 -6.2796 2.00000
5 -6.2796 2.00000
6 -6.1692 2.00000
7 -6.1331 2.00000
8 -5.5214 2.00000
9 -5.5214 2.00000
10 -5.5213 2.00000
11 -5.5213 2.00000
12 -5.4021 2.00000
13 -5.4021 2.00000
14 -5.3614 2.00000
15 -5.3614 2.00000
16 -5.1559 2.00000
17 -5.1559 2.00000
18 -5.1131 2.00000
19 -5.1131 2.00000
20 -4.4496 2.00000
21 -4.4496 2.00000
22 -4.4496 2.00000
23 -4.4496 2.00000
24 -4.3991 2.00000
25 -4.3991 2.00000
26 -4.3991 2.00000
27 -4.3991 2.00000
28 -4.3552 2.00000
29 -4.3552 2.00000
30 -3.9521 2.00000
31 -3.9521 2.00000
32 -3.9521 2.00000
33 -3.8058 2.00000
34 -3.4412 2.00000
35 -3.4412 2.00000
36 -3.4186 2.00000
37 -3.4186 2.00000
38 -3.4186 2.00000
39 -3.3770 2.00000
40 -3.3770 2.00000
41 -3.2874 2.00000
42 -3.2874 2.00000
43 -3.1723 2.00000
44 -3.1723 2.00000
45 -3.1723 2.00000
46 -3.1549 2.00000
47 -3.1549 2.00000
48 -2.9613 2.00000
49 -2.9613 2.00000
50 -2.9010 2.00000
51 -2.9010 2.00000
52 -2.7430 2.00000
53 -2.7430 2.00000
54 -2.4716 2.00000
55 -2.4716 2.00000
56 -2.4716 2.00000
57 -2.4716 2.00000
58 -2.4420 2.00000
59 -2.4420 2.00000
60 -2.4420 2.00000
61 -2.4360 2.00000
62 -2.4360 2.00000
63 -2.1368 2.00000
64 -2.1368 2.00000
65 -0.4853 2.00000
66 -0.4196 2.00000
67 -0.4196 2.00000
68 -0.4196 2.00000
69 -0.1258 2.00000
70 -0.1258 2.00000
71 -0.1258 2.00000
72 0.2190 2.00000
73 0.2190 2.00000
74 0.2214 2.00000
75 0.2214 2.00000
76 0.4194 2.00000
77 0.4194 2.00000
78 0.5125 2.00000
79 0.5125 2.00000
80 0.8453 2.00000
81 0.8453 2.00000
82 0.8453 2.00000
83 0.8453 2.00000
84 0.8511 2.00000
85 0.8511 2.00000
86 0.9785 2.00000
87 0.9785 2.00000
88 1.0755 2.00000
89 1.0755 2.00000
90 1.0755 2.00000
91 1.2388 2.00000
92 1.2388 2.00000
93 1.2668 2.00000
94 1.2668 2.00000
95 1.4843 2.00000
96 1.4843 2.00000
97 1.4843 2.00000
98 1.6414 2.00000
99 1.6414 2.00000
100 1.8280 2.00000
101 1.8280 2.00000
102 1.8280 2.00000
103 1.8280 2.00000
104 2.2094 2.00000
105 2.2094 2.00000
106 2.2094 2.00000
107 2.2094 2.00000
108 2.2100 2.00000
109 2.2100 2.00000
110 2.2972 2.00000
111 2.2972 2.00000
112 2.5038 2.00000
113 2.5038 2.00000
114 2.6418 2.00000
115 2.6418 2.00000
116 2.6418 2.00000
117 2.6418 2.00000
118 2.7857 2.00000
119 2.7857 2.00000
120 2.8105 2.00000
121 2.8105 2.00000
122 2.9597 2.00000
123 2.9597 2.00000
124 3.1679 2.00000
125 3.1679 2.00000
126 3.2080 2.00000
127 3.2080 2.00000
128 3.2080 2.00000
129 3.4800 2.00000
130 3.4800 2.00000
131 3.4940 2.00000
132 3.4940 2.00000
133 3.5037 2.00000
134 3.5037 2.00000
135 3.5822 2.00000
136 3.5822 2.00000
137 3.5822 2.00000
138 3.5822 2.00000
139 3.6066 2.00000
140 3.6066 2.00000
141 3.6316 2.00000
142 3.6316 2.00000
143 3.7102 2.00000
144 3.7499 2.00000
145 3.8856 2.00000
146 3.8856 2.00000
147 4.0116 2.00000
148 4.0116 2.00000
149 4.0117 2.00000
150 4.0963 2.00000
151 4.0963 2.00000
152 4.4003 2.00000
153 4.4003 2.00000
154 4.4490 2.00000
155 4.4490 2.00000
156 4.5261 2.00000
157 4.5261 2.00000
158 4.5261 2.00000
159 4.5261 2.00000
160 4.7935 2.00000
161 4.7935 2.00000
162 4.8435 2.00000
163 4.8436 2.00000
164 4.8436 2.00000
165 4.8599 2.00000
166 4.8599 2.00000
167 4.8599 2.00000
168 4.8599 2.00000
169 4.9405 2.00000
170 4.9405 2.00000
171 4.9894 2.00000
172 4.9894 2.00000
173 5.0296 2.00000
174 5.0296 2.00000
175 5.1583 2.00000
176 5.1583 2.00000
177 5.3140 2.00000
178 5.3140 2.00000
179 5.3737 2.00000
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 1.4376: real time 1.4390
FORLOC: cpu time 0.0178: real time 0.0179
FORNL : cpu time 6.1555: real time 6.1559
STRESS: cpu time 14.9926: real time 15.0194
FORCOR: cpu time 0.0454: real time 0.0455
FORHAR: cpu time 0.0127: real time 0.0127
MIXING: cpu time 0.0684: real time 0.0686
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 710.18971 710.18971 710.18971
Ewald -6078.34912 -6078.37865 -6003.79565 0.00000 -0.00035 -0.00095
Hartree 671.79797 671.79808 714.66275 -0.00000 -0.00003 -0.00008
E(xc) -1819.53164 -1819.53188 -1817.89554 -0.00000 0.00000 0.00001
Local -1292.08470 -1292.05905 -1400.68014 0.00000 0.00035 0.00101
n-local 2163.15530 2163.14535 2149.48658 -0.00000 -0.00005 -0.00016
augment -367.27433 -367.27418 -366.61296 -0.00000 0.00000 -0.00132
Kinetic 6012.68478 6012.67807 6015.07961 0.00000 0.00006 0.00013
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.58796 0.56744 0.43435 0.00000 -0.00001 -0.00136
in kB 0.70518 0.68057 0.52094 0.00000 -0.00002 -0.00163
external pressure = 0.64 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1335.86
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-----------------------------------------------------------------------------------------------
-.282E-03 0.764E-04 -.129E+02 -.197E-12 -.527E-13 0.258E-13 -.148E-02 -.773E-04 0.129E+02 0.118E-03 0.315E-06 0.952E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.56402 0.89144 2.52649 -0.000005 -0.000028 0.000182
1.56402 4.45721 7.58139 -0.000005 -0.000102 0.000189
0.02000 0.00000 10.10826 -0.000025 0.000085 0.000380
0.02000 0.00000 5.05336 -0.000025 -0.000076 0.000349
0.02000 3.56576 2.52649 0.000064 0.000131 0.000209
0.02000 1.78289 7.58139 0.000064 -0.000110 0.000201
1.56402 2.67433 10.10826 0.000039 0.000087 0.000359
1.56402 2.67433 5.05336 0.000039 -0.000034 0.000390
1.56402 6.24009 2.52649 -0.000005 0.000103 0.000191
1.56402 9.80586 7.58139 -0.000005 -0.000103 0.000191
0.02000 5.34865 10.10826 -0.000025 0.000088 0.000368
0.02000 5.34865 5.05336 -0.000025 -0.000088 0.000367
0.02000 8.91441 2.52649 0.000064 0.000131 0.000200
0.02000 7.13154 7.58139 0.000064 -0.000114 0.000201
1.56402 8.02298 10.10826 0.000039 0.000087 0.000371
1.56402 8.02298 5.05336 0.000039 -0.000083 0.000372
4.65207 0.89144 2.52649 0.000035 -0.000012 0.000193
4.65207 4.45721 7.58139 0.000035 -0.000118 0.000201
3.10805 0.00000 10.10826 0.000038 0.000087 0.000378
3.10805 0.00000 5.05336 0.000038 -0.000077 0.000347
3.10805 3.56576 2.52649 0.000030 0.000129 0.000211
3.10805 1.78289 7.58139 0.000030 -0.000107 0.000202
4.65207 2.67433 10.10826 0.000034 0.000086 0.000357
4.65207 2.67433 5.05336 0.000034 -0.000034 0.000388
4.65207 6.24009 2.52649 0.000035 0.000118 0.000202
4.65207 9.80586 7.58139 0.000035 -0.000118 0.000202
3.10805 5.34865 10.10826 0.000038 0.000090 0.000366
3.10805 5.34865 5.05336 0.000038 -0.000089 0.000365
3.10805 8.91441 2.52649 0.000030 0.000128 0.000201
3.10805 7.13154 7.58139 0.000030 -0.000111 0.000202
4.65207 8.02298 10.10826 0.000034 0.000086 0.000369
4.65207 8.02298 5.05336 0.000034 -0.000082 0.000371
7.74012 0.89144 2.52649 0.000035 -0.000016 0.000192
7.74012 4.45721 7.58139 0.000035 -0.000114 0.000199
6.19610 0.00000 10.10826 0.000035 0.000085 0.000380
6.19610 0.00000 5.05336 0.000035 -0.000076 0.000349
6.19610 3.56576 2.52649 0.000034 0.000131 0.000209
6.19610 1.78289 7.58139 0.000034 -0.000110 0.000201
7.74012 2.67433 10.10826 0.000034 0.000088 0.000358
7.74012 2.67433 5.05336 0.000034 -0.000036 0.000388
7.74012 6.24009 2.52649 0.000035 0.000115 0.000201
7.74012 9.80586 7.58139 0.000035 -0.000115 0.000201
6.19610 5.34865 10.10826 0.000035 0.000088 0.000368
6.19610 5.34865 5.05336 0.000035 -0.000088 0.000367
6.19610 8.91441 2.52649 0.000034 0.000131 0.000200
6.19610 7.13154 7.58139 0.000034 -0.000114 0.000201
7.74012 8.02298 10.10826 0.000034 0.000088 0.000370
7.74012 8.02298 5.05336 0.000034 -0.000084 0.000371
10.82817 0.89144 2.52649 -0.000005 -0.000001 0.000203
10.82817 4.45721 7.58139 -0.000005 -0.000130 0.000211
9.28415 0.00000 10.10826 0.000038 0.000084 0.000382
9.28415 0.00000 5.05336 0.000038 -0.000074 0.000351
9.28415 3.56576 2.52649 0.000030 0.000134 0.000208
9.28415 1.78289 7.58139 0.000030 -0.000112 0.000200
10.82817 2.67433 10.10826 0.000039 0.000087 0.000356
10.82817 2.67433 5.05336 0.000039 -0.000035 0.000387
10.82817 6.24009 2.52649 -0.000005 0.000130 0.000212
10.82817 9.80586 7.58139 -0.000005 -0.000130 0.000212
9.28415 5.34865 10.10826 0.000038 0.000087 0.000369
9.28415 5.34865 5.05336 0.000038 -0.000086 0.000369
9.28415 8.91441 2.52649 0.000030 0.000133 0.000198
9.28415 7.13154 7.58139 0.000030 -0.000116 0.000200
10.82817 8.02298 10.10826 0.000039 0.000088 0.000368
10.82817 8.02298 5.05336 0.000039 -0.000083 0.000369
1.56402 0.89144 4.42750 0.000001 -0.000067 -0.001058
1.56402 4.45721 9.48240 0.000001 -0.000037 -0.001054
0.01999 0.00000 1.89353 0.000061 -0.000046 0.000510
0.01999 0.00000 6.94843 0.000061 0.000093 0.000486
0.02000 3.56576 4.42750 -0.000033 0.000043 -0.001060
0.02000 1.78289 9.48240 -0.000033 -0.000030 -0.001057
1.56402 2.67433 1.89353 -0.000065 -0.000032 0.000471
1.56402 2.67433 6.94843 -0.000065 0.000085 0.000494
1.56402 6.24009 4.42750 0.000001 0.000039 -0.001057
1.56402 9.80586 9.48240 0.000001 -0.000036 -0.001062
0.01999 5.34865 1.89353 0.000061 -0.000096 0.000488
0.01999 5.34865 6.94843 0.000061 0.000091 0.000490
0.02000 8.91441 4.42750 -0.000033 0.000056 -0.001056
0.02000 7.13154 9.48240 -0.000033 -0.000034 -0.001059
1.56402 8.02298 1.89353 -0.000065 -0.000085 0.000490
1.56402 8.02298 6.94843 -0.000065 0.000083 0.000490
4.65207 0.89144 4.42750 -0.000015 -0.000071 -0.001060
4.65207 4.45721 9.48240 -0.000015 -0.000033 -0.001056
3.10805 0.00000 1.89353 -0.000060 -0.000048 0.000509
3.10805 0.00000 6.94843 -0.000060 0.000095 0.000485
3.10805 3.56576 4.42750 -0.000012 0.000043 -0.001060
3.10805 1.78289 9.48240 -0.000012 -0.000030 -0.001057
4.65207 2.67433 1.89353 -0.000053 -0.000041 0.000469
4.65207 2.67433 6.94843 -0.000053 0.000094 0.000492
4.65207 6.24009 4.42750 -0.000015 0.000035 -0.001059
4.65207 9.80586 9.48240 -0.000015 -0.000033 -0.001064
3.10805 5.34865 1.89353 -0.000060 -0.000098 0.000487
3.10805 5.34865 6.94843 -0.000060 0.000093 0.000489
3.10805 8.91441 4.42750 -0.000012 0.000056 -0.001056
3.10805 7.13154 9.48240 -0.000012 -0.000034 -0.001059
4.65207 8.02298 1.89353 -0.000053 -0.000094 0.000489
4.65207 8.02298 6.94843 -0.000053 0.000091 0.000489
7.74012 0.89144 4.42750 -0.000015 -0.000070 -0.001060
7.74012 4.45721 9.48240 -0.000015 -0.000034 -0.001056
6.19610 0.00000 1.89353 -0.000056 -0.000046 0.000510
6.19610 0.00000 6.94843 -0.000056 0.000093 0.000486
6.19610 3.56576 4.42750 -0.000014 0.000043 -0.001060
6.19610 1.78289 9.48240 -0.000014 -0.000030 -0.001057
7.74012 2.67433 1.89353 -0.000053 -0.000041 0.000469
7.74012 2.67433 6.94843 -0.000053 0.000094 0.000492
7.74012 6.24009 4.42750 -0.000015 0.000036 -0.001059
7.74012 9.80586 9.48240 -0.000015 -0.000033 -0.001064
6.19610 5.34865 1.89353 -0.000055 -0.000096 0.000488
6.19610 5.34865 6.94843 -0.000056 0.000091 0.000490
6.19610 8.91441 4.42750 -0.000014 0.000056 -0.001056
6.19610 7.13154 9.48240 -0.000014 -0.000034 -0.001059
7.74012 8.02298 1.89353 -0.000053 -0.000095 0.000489
7.74012 8.02298 6.94843 -0.000053 0.000092 0.000489
10.82817 0.89144 4.42750 0.000001 -0.000074 -0.001061
10.82817 4.45721 9.48240 0.000001 -0.000030 -0.001058
9.28415 0.00000 1.89353 -0.000060 -0.000044 0.000511
9.28415 0.00000 6.94843 -0.000060 0.000092 0.000487
9.28415 3.56576 4.42750 -0.000012 0.000043 -0.001060
9.28415 1.78289 9.48240 -0.000012 -0.000030 -0.001057
10.82817 2.67433 1.89353 -0.000065 -0.000050 0.000468
10.82817 2.67433 6.94843 -0.000065 0.000103 0.000491
10.82817 6.24009 4.42750 0.000001 0.000032 -0.001061
10.82817 9.80586 9.48240 0.000001 -0.000029 -0.001065
9.28415 5.34865 1.89353 -0.000060 -0.000094 0.000489
9.28415 5.34865 6.94843 -0.000060 0.000090 0.000491
9.28415 8.91441 4.42750 -0.000012 0.000056 -0.001056
9.28415 7.13154 9.48240 -0.000012 -0.000034 -0.001059
10.82817 8.02298 1.89353 -0.000065 -0.000103 0.000487
10.82817 8.02298 6.94843 -0.000065 0.000100 0.000487
-----------------------------------------------------------------------------------
total drift: -0.001640 -0.000001 0.005942
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -964.25849138 eV
energy without entropy= -964.25849138 energy(sigma->0) = -964.25849138
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.1741: real time 0.1744
--------------------------------------------------------------------------------------------------------
stress matrix after NEB project (eV)
0.58796 0.00000 -0.00136
0.00000 0.56744 -0.00001
-0.00136 -0.00001 0.43435
FORCES: max atom, RMS 0.001066 0.000627
FORCE total and by dimension 0.007090 0.001065
Stress total and by dimension 0.925394 0.587964
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
HAMIL1: cpu time 554.4003: real time 555.3427
LRDIAG: cpu time 5.4144: real time 5.4206
LRDIIS: cpu time 22.5072: real time 22.5479
--------------------------------------------
LOOP: cpu time 582.3222: real time 583.3114
free energy TOTEN = -2813.27058329 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
HAMIL1: cpu time 555.5316: real time 556.3721
LRDIAG: cpu time 5.0631: real time 5.0708
LRDIIS: cpu time 14.2806: real time 14.3082
--------------------------------------------
LOOP: cpu time 574.8751: real time 575.7509
free energy TOTEN = -1861.64743001 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
HAMIL1: cpu time 554.5095: real time 555.2659
LRDIAG: cpu time 2.9195: real time 2.9372
LRDIIS: cpu time 14.8386: real time 14.8455
--------------------------------------------
LOOP: cpu time 572.2675: real time 573.0486
free energy TOTEN = -1865.76474835 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
LRDIAG: cpu time 3.1691: real time 3.1679
LRDIIS: cpu time 14.3995: real time 14.4193
--------------------------------------------
LOOP: cpu time 17.5687: real time 17.5874
free energy TOTEN = -1865.96687289 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
LRDIAG: cpu time 3.4685: real time 3.4706
LRDIIS: cpu time 15.6503: real time 15.6627
--------------------------------------------
LOOP: cpu time 19.1187: real time 19.1333
free energy TOTEN = -1865.97788301 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
LRDIAG: cpu time 3.4476: real time 3.4468
LRDIIS: cpu time 16.2535: real time 16.2613
--------------------------------------------
LOOP: cpu time 19.7010: real time 19.7081
free energy TOTEN = -1865.97843465 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
LRDIAG: cpu time 3.4669: real time 3.4666
LRDIIS: cpu time 17.0303: real time 17.0410
--------------------------------------------
LOOP: cpu time 20.4972: real time 20.5075
free energy TOTEN = -1865.97852025 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
LRDIAG: cpu time 3.4296: real time 3.4336
LRDIIS: cpu time 17.7459: real time 17.7558
--------------------------------------------
LOOP: cpu time 21.1756: real time 21.1894
free energy TOTEN = -1865.97836849 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
LRDIAG: cpu time 3.4682: real time 3.4678
LRDIIS: cpu time 18.7287: real time 18.7506
--------------------------------------------
LOOP: cpu time 22.1969: real time 22.2184
free energy TOTEN = -1865.97845248 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
HAMIL1: cpu time 553.5446: real time 554.2882
LRDIAG: cpu time 5.3069: real time 5.3132
LRDIIS: cpu time 22.6633: real time 22.7014
--------------------------------------------
LOOP: cpu time 581.5151: real time 582.3030
free energy TOTEN = -2799.82582503 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
HAMIL1: cpu time 554.7178: real time 555.6685
LRDIAG: cpu time 5.1214: real time 5.1288
LRDIIS: cpu time 14.3502: real time 14.3762
--------------------------------------------
LOOP: cpu time 574.1893: real time 575.1733
free energy TOTEN = -1860.71948087 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
HAMIL1: cpu time 551.1826: real time 552.0165
LRDIAG: cpu time 3.5723: real time 3.5747
LRDIIS: cpu time 14.8787: real time 14.9145
--------------------------------------------
LOOP: cpu time 569.6334: real time 570.5057
free energy TOTEN = -1864.86379961 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
LRDIAG: cpu time 4.0579: real time 4.0870
LRDIIS: cpu time 15.4559: real time 15.4858
--------------------------------------------
LOOP: cpu time 19.5139: real time 19.5729
free energy TOTEN = -1865.05704877 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
LRDIAG: cpu time 3.4992: real time 3.5024
LRDIIS: cpu time 15.4697: real time 15.4935
--------------------------------------------
LOOP: cpu time 18.9690: real time 18.9959
free energy TOTEN = -1865.06305575 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
LRDIAG: cpu time 3.5047: real time 3.5077
LRDIIS: cpu time 16.4415: real time 16.4688
--------------------------------------------
LOOP: cpu time 19.9461: real time 19.9765
free energy TOTEN = -1865.06389457 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
LRDIAG: cpu time 3.5358: real time 3.5402
LRDIIS: cpu time 17.6009: real time 17.6339
--------------------------------------------
LOOP: cpu time 21.1368: real time 21.1742
free energy TOTEN = -1865.06415345 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
LRDIAG: cpu time 3.1770: real time 3.1805
LRDIIS: cpu time 17.2175: real time 17.2499
--------------------------------------------
LOOP: cpu time 20.3943: real time 20.4304
free energy TOTEN = -1865.06418367 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
LRDIAG: cpu time 3.4990: real time 3.5022
LRDIIS: cpu time 18.8053: real time 18.8442
--------------------------------------------
LOOP: cpu time 22.3045: real time 22.3466
free energy TOTEN = -1865.06427648 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
HAMIL1: cpu time 540.0275: real time 540.9493
LRDIAG: cpu time 5.0891: real time 5.0942
LRDIIS: cpu time 22.8578: real time 22.8958
--------------------------------------------
LOOP: cpu time 567.9745: real time 568.9393
free energy TOTEN = -2789.84868747 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
HAMIL1: cpu time 555.2221: real time 556.0898
LRDIAG: cpu time 5.1182: real time 5.1228
LRDIIS: cpu time 14.1015: real time 14.1188
--------------------------------------------
LOOP: cpu time 574.4418: real time 575.3316
free energy TOTEN = -1873.18379411 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
HAMIL1: cpu time 555.0627: real time 555.8947
LRDIAG: cpu time 3.2209: real time 3.2235
LRDIIS: cpu time 14.7518: real time 14.7708
--------------------------------------------
LOOP: cpu time 573.0353: real time 573.8889
free energy TOTEN = -1877.30313603 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
LRDIAG: cpu time 3.1612: real time 3.1637
LRDIIS: cpu time 14.9141: real time 14.9340
--------------------------------------------
LOOP: cpu time 18.0754: real time 18.0978
free energy TOTEN = -1877.31064050 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
LRDIAG: cpu time 3.3235: real time 3.3255
LRDIIS: cpu time 14.7227: real time 14.7425
--------------------------------------------
LOOP: cpu time 18.0461: real time 18.0679
free energy TOTEN = -1877.38382079 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
LRDIAG: cpu time 3.1951: real time 3.1978
LRDIIS: cpu time 15.7105: real time 15.7399
--------------------------------------------
LOOP: cpu time 18.9056: real time 18.9377
free energy TOTEN = -1877.32042762 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
LRDIAG: cpu time 3.8559: real time 3.8582
LRDIIS: cpu time 16.6612: real time 16.6858
--------------------------------------------
LOOP: cpu time 20.5171: real time 20.5441
free energy TOTEN = -1877.28101438 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
LRDIAG: cpu time 3.3902: real time 3.3942
LRDIIS: cpu time 17.1133: real time 17.1392
--------------------------------------------
LOOP: cpu time 20.5034: real time 20.5333
free energy TOTEN = -1877.26458444 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
LRDIAG: cpu time 3.4144: real time 3.4175
LRDIIS: cpu time 18.6758: real time 18.7073
--------------------------------------------
LOOP: cpu time 22.0902: real time 22.1249
free energy TOTEN = -1877.33063132 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 4.0398: real time 4.0449
HAMIL1: cpu time 6.6102: real time 6.6226
LRDIAG: cpu time 3.6415: real time 3.6453
LRDIIS: cpu time 15.9266: real time 15.9569
LRDIAG: cpu time 4.3451: real time 4.3499
--------------------------------------------
LOOP: cpu time 34.5635: real time 34.6199
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 = -22.47856647
---------------------------------------------------
free energy TOTEN = -22.47856647 eV
energy without entropy = -22.47856647
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 3.9887: real time 3.9952
HAMIL1: cpu time 6.6009: real time 6.6140
LRDIAG: cpu time 3.5069: real time 3.5103
LRDIIS: cpu time 14.2451: real time 14.2712
LRDIAG: cpu time 4.7590: real time 4.7648
--------------------------------------------
LOOP: cpu time 33.1008: real time 33.1558
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 = -23.06671662
---------------------------------------------------
free energy TOTEN = -23.06671662 eV
energy without entropy = -23.06671662
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 4.3794: real time 4.3898
HAMIL1: cpu time 6.9405: real time 6.9538
LRDIAG: cpu time 3.9069: real time 3.9109
LRDIIS: cpu time 14.9483: real time 15.0139
LRDIAG: cpu time 3.3396: real time 3.3423
--------------------------------------------
LOOP: cpu time 33.5150: real time 33.6109
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 = -23.07586137
---------------------------------------------------
free energy TOTEN = -23.07586137 eV
energy without entropy = -23.07586137
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 4.9011: real time 4.9073
HAMIL1: cpu time 6.6711: real time 6.6797
LRDIAG: cpu time 4.3591: real time 4.3626
LRDIIS: cpu time 14.7056: real time 14.7264
LRDIAG: cpu time 2.6403: real time 2.6418
--------------------------------------------
LOOP: cpu time 33.2774: real time 33.3180
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 = -23.07625861
---------------------------------------------------
free energy TOTEN = -23.07625861 eV
energy without entropy = -23.07625861
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 4.0615: real time 4.0667
HAMIL1: cpu time 6.6209: real time 6.6313
LRDIAG: cpu time 3.7645: real time 3.7674
LRDIIS: cpu time 15.1320: real time 15.1553
LRDIAG: cpu time 3.3755: real time 3.3787
--------------------------------------------
LOOP: cpu time 32.9547: real time 32.9995
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 = -23.07628589
---------------------------------------------------
free energy TOTEN = -23.07628589 eV
energy without entropy = -23.07628589
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 4.0869: real time 4.0948
HAMIL1: cpu time 7.0644: real time 7.0760
LRDIAG: cpu time 3.7002: real time 3.7041
LRDIIS: cpu time 16.1279: real time 16.1511
LRDIAG: cpu time 3.2447: real time 3.2474
--------------------------------------------
LOOP: cpu time 34.2243: real time 34.2735
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 = -23.07628770
---------------------------------------------------
free energy TOTEN = -23.07628770 eV
energy without entropy = -23.07628770
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 4.0132: real time 4.0204
HAMIL1: cpu time 6.8937: real time 6.9051
LRDIAG: cpu time 3.6335: real time 3.6361
LRDIIS: cpu time 16.1884: real time 16.2105
LRDIAG: cpu time 3.5663: real time 3.5678
--------------------------------------------
LOOP: cpu time 34.2953: real time 34.3401
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 = -23.07628884
---------------------------------------------------
free energy TOTEN = -23.07628884 eV
energy without entropy = -23.07628884
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 4.6910: real time 4.6963
HAMIL1: cpu time 7.9307: real time 7.9434
LRDIAG: cpu time 3.6462: real time 3.6489
LRDIIS: cpu time 17.9017: real time 17.9462
LRDIAG: cpu time 3.9240: real time 3.9354
--------------------------------------------
LOOP: cpu time 38.0942: real time 38.1706
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 = -23.07628945
---------------------------------------------------
free energy TOTEN = -23.07628945 eV
energy without entropy = -23.07628945
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 46.151 -0.000 0.000
dielectric tensor component 1 : 7.252 -0.000 0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 6.3413: real time 6.3853
HAMIL1: cpu time 6.5849: real time 6.5954
LRDIAG: cpu time 4.4074: real time 4.4116
LRDIIS: cpu time 15.7972: real time 15.8265
LRDIAG: cpu time 4.6428: real time 4.6473
--------------------------------------------
LOOP: cpu time 37.7738: real time 37.8662
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 = -22.47143981
---------------------------------------------------
free energy TOTEN = -22.47143981 eV
energy without entropy = -22.47143981
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 3.5284: real time 3.5331
HAMIL1: cpu time 7.6379: real time 7.6458
LRDIAG: cpu time 4.1072: real time 4.1115
LRDIIS: cpu time 15.2386: real time 15.2696
LRDIAG: cpu time 5.7083: real time 5.7154
--------------------------------------------
LOOP: cpu time 36.2205: real time 36.2755
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 = -23.05294616
---------------------------------------------------
free energy TOTEN = -23.05294616 eV
energy without entropy = -23.05294616
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 3.9431: real time 3.9508
HAMIL1: cpu time 6.6739: real time 6.6879
LRDIAG: cpu time 4.1642: real time 4.1694
LRDIIS: cpu time 14.9086: real time 14.9416
LRDIAG: cpu time 3.6617: real time 3.6657
--------------------------------------------
LOOP: cpu time 33.3516: real time 33.4155
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 = -23.06196207
---------------------------------------------------
free energy TOTEN = -23.06196207 eV
energy without entropy = -23.06196207
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 4.1872: real time 4.1968
HAMIL1: cpu time 7.6115: real time 7.6277
LRDIAG: cpu time 3.5972: real time 3.6010
LRDIIS: cpu time 14.9762: real time 15.0060
LRDIAG: cpu time 3.2370: real time 3.2392
--------------------------------------------
LOOP: cpu time 33.6094: real time 33.6708
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 = -23.06235644
---------------------------------------------------
free energy TOTEN = -23.06235644 eV
energy without entropy = -23.06235644
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 3.9445: real time 3.9503
HAMIL1: cpu time 6.5719: real time 6.5834
LRDIAG: cpu time 3.4780: real time 3.4823
LRDIIS: cpu time 15.2528: real time 15.2844
LRDIAG: cpu time 3.5768: real time 3.5815
--------------------------------------------
LOOP: cpu time 32.8242: real time 32.8821
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 = -23.06238500
---------------------------------------------------
free energy TOTEN = -23.06238500 eV
energy without entropy = -23.06238500
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 4.0844: real time 4.0934
HAMIL1: cpu time 7.1721: real time 7.1873
LRDIAG: cpu time 3.8889: real time 3.8924
LRDIIS: cpu time 16.1175: real time 16.1500
LRDIAG: cpu time 3.1574: real time 3.1608
--------------------------------------------
LOOP: cpu time 34.4205: real time 34.4840
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 = -23.06238676
---------------------------------------------------
free energy TOTEN = -23.06238676 eV
energy without entropy = -23.06238676
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 4.0321: real time 4.0396
HAMIL1: cpu time 6.5930: real time 6.6068
LRDIAG: cpu time 4.3271: real time 4.3315
LRDIIS: cpu time 15.9817: real time 16.0129
LRDIAG: cpu time 3.3856: real time 3.3881
--------------------------------------------
LOOP: cpu time 34.3196: real time 34.3791
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 = -23.06238698
---------------------------------------------------
free energy TOTEN = -23.06238698 eV
energy without entropy = -23.06238698
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 4.6367: real time 4.6444
HAMIL1: cpu time 7.5130: real time 7.5260
LRDIAG: cpu time 3.5156: real time 3.5186
LRDIIS: cpu time 15.9714: real time 15.9984
LRDIAG: cpu time 3.2032: real time 3.2046
--------------------------------------------
LOOP: cpu time 34.8400: real time 34.8922
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 = -23.06238777
---------------------------------------------------
free energy TOTEN = -23.06238777 eV
energy without entropy = -23.06238777
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.000 46.123 -0.000
dielectric tensor component 2 : 0.000 7.248 -0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 4.4699: real time 4.4743
HAMIL1: cpu time 7.3355: real time 7.3459
LRDIAG: cpu time 4.3704: real time 4.3731
LRDIIS: cpu time 16.3215: real time 16.3657
LRDIAG: cpu time 4.6244: real time 4.6297
--------------------------------------------
LOOP: cpu time 37.1219: real time 37.1889
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 = -23.41716251
---------------------------------------------------
free energy TOTEN = -23.41716251 eV
energy without entropy = -23.41716251
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 4.0198: real time 4.0241
HAMIL1: cpu time 6.5647: real time 6.5735
LRDIAG: cpu time 3.2261: real time 3.2295
LRDIIS: cpu time 13.8180: real time 13.8564
LRDIAG: cpu time 5.2073: real time 5.2141
--------------------------------------------
LOOP: cpu time 32.8360: real time 32.8978
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 = -24.13102036
---------------------------------------------------
free energy TOTEN = -24.13102036 eV
energy without entropy = -24.13102036
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 4.3197: real time 4.3265
HAMIL1: cpu time 7.6482: real time 7.6646
LRDIAG: cpu time 3.5188: real time 3.5223
LRDIIS: cpu time 14.6794: real time 14.7176
LRDIAG: cpu time 3.2047: real time 3.2081
--------------------------------------------
LOOP: cpu time 33.3711: real time 33.4394
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 = -24.14179121
---------------------------------------------------
free energy TOTEN = -24.14179121 eV
energy without entropy = -24.14179121
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 4.2026: real time 4.2074
HAMIL1: cpu time 6.6134: real time 6.6232
LRDIAG: cpu time 2.7273: real time 2.7285
LRDIIS: cpu time 14.9353: real time 14.9637
LRDIAG: cpu time 3.4213: real time 3.4231
--------------------------------------------
LOOP: cpu time 31.9000: real time 31.9460
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 = -24.14220706
---------------------------------------------------
free energy TOTEN = -24.14220706 eV
energy without entropy = -24.14220706
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 4.0929: real time 4.0978
HAMIL1: cpu time 6.8319: real time 6.8436
LRDIAG: cpu time 4.4214: real time 4.4244
LRDIIS: cpu time 15.3214: real time 15.3465
LRDIAG: cpu time 3.1520: real time 3.1545
--------------------------------------------
LOOP: cpu time 33.8197: real time 33.8670
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 = -24.14223651
---------------------------------------------------
free energy TOTEN = -24.14223651 eV
energy without entropy = -24.14223651
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 4.0209: real time 4.0249
HAMIL1: cpu time 6.6147: real time 6.6233
LRDIAG: cpu time 4.3047: real time 4.3087
LRDIIS: cpu time 15.9015: real time 15.9292
LRDIAG: cpu time 3.7564: real time 3.7578
--------------------------------------------
LOOP: cpu time 34.5986: real time 34.6443
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 = -24.14223805
---------------------------------------------------
free energy TOTEN = -24.14223805 eV
energy without entropy = -24.14223805
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 4.6430: real time 4.6475
HAMIL1: cpu time 7.4936: real time 7.5057
LRDIAG: cpu time 3.1859: real time 3.1876
LRDIIS: cpu time 15.0625: real time 15.1027
LRDIAG: cpu time 3.1902: real time 3.1933
--------------------------------------------
LOOP: cpu time 33.5755: real time 33.6370
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 = -24.14223821
---------------------------------------------------
free energy TOTEN = -24.14223821 eV
energy without entropy = -24.14223821
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 4.2904: real time 4.2935
HAMIL1: cpu time 7.3560: real time 7.3678
LRDIAG: cpu time 4.4308: real time 4.4342
LRDIIS: cpu time 16.1236: real time 16.1519
LRDIAG: cpu time 3.1894: real time 3.1927
--------------------------------------------
LOOP: cpu time 35.3902: real time 35.4403
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 = -24.14223962
---------------------------------------------------
free energy TOTEN = -24.14223962 eV
energy without entropy = -24.14223962
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.000 -0.000 48.283
dielectric tensor component 3 : 0.000 -0.000 7.540
--------------------------------------------------------------------------------------------------------
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
------------------------------------------------------
7.251552 0.000006 0.000017
-0.000000 7.247734 -0.000020
0.000018 -0.000003 7.540273
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
POT+DIJ: cpu time 4.0040: real time 4.0098
HAMIL1: cpu time 6.4871: real time 6.5012
LRDIAG: cpu time 3.3899: real time 3.3935
LRDIIS: cpu time 16.2889: real time 16.3146
LRDIAG: cpu time 4.7567: real time 4.7605
--------------------------------------------
LOOP: cpu time 34.9267: real time 34.9797
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 = -22.47856647
---------------------------------------------------
free energy TOTEN = -22.47856647 eV
energy without entropy = -22.47856647
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 4.7688: real time 4.7730
HAMIL1: cpu time 6.7708: real time 6.7796
LRDIAG: cpu time 3.4976: real time 3.5005
LRDIIS: cpu time 14.1391: real time 14.1621
LRDIAG: cpu time 4.4598: real time 4.4655
MIXING: cpu time 0.0429: real time 0.0429
--------------------------------------------
LOOP: cpu time 36.0006: real time 36.0473
Broyden mixing:
rms(total) = 0.69583E+00 rms(broyden)= 0.69572E+00
rms(prec ) = 0.82025E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.00000000
-V(xc)+E(xc) XCENC = -0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.06671662
---------------------------------------------------
free energy TOTEN = -23.06671662 eV
energy without entropy = -23.06671662
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 3.4188: real time 3.4253
HAMIL1: cpu time 6.7244: real time 6.7324
LRDIAG: cpu time 3.9568: real time 3.9598
LRDIIS: cpu time 15.1910: real time 15.2092
LRDIAG: cpu time 3.8637: real time 3.8644
MIXING: cpu time 0.0809: real time 0.0810
--------------------------------------------
LOOP: cpu time 36.9709: real time 37.0086
Broyden mixing:
rms(total) = 0.41092E+00 rms(broyden)= 0.41091E+00
rms(prec ) = 0.47813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3590
2.3590
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43830085
-V(xc)+E(xc) XCENC = 0.25231710
PAW double counting = 1.95119900 -1.94903989
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.23287260
---------------------------------------------------
free energy TOTEN = -22.41669723 eV
energy without entropy = -22.41669723
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 4.0072: real time 4.0116
HAMIL1: cpu time 6.5939: real time 6.6040
LRDIAG: cpu time 3.4806: real time 3.4834
LRDIIS: cpu time 14.3891: real time 14.4093
LRDIAG: cpu time 3.9454: real time 3.9461
MIXING: cpu time 0.0599: real time 0.0599
--------------------------------------------
LOOP: cpu time 35.3985: real time 35.4380
Broyden mixing:
rms(total) = 0.64075E-01 rms(broyden)= 0.64073E-01
rms(prec ) = 0.72797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2192
2.0629 2.3755
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33004781
-V(xc)+E(xc) XCENC = 1.41702310
PAW double counting = 10.44314425 -10.42981964
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.42589299
---------------------------------------------------
free energy TOTEN = -22.32559311 eV
energy without entropy = -22.32559311
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 4.6332: real time 4.6386
HAMIL1: cpu time 7.4065: real time 7.4180
LRDIAG: cpu time 3.5191: real time 3.5216
LRDIIS: cpu time 14.9576: real time 14.9769
LRDIAG: cpu time 3.1922: real time 3.1939
MIXING: cpu time 0.0579: real time 0.0580
--------------------------------------------
LOOP: cpu time 36.4763: real time 36.5186
Broyden mixing:
rms(total) = 0.76587E-02 rms(broyden)= 0.76577E-02
rms(prec ) = 0.83683E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0221
1.5014 2.4731 2.0917
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40511967
-V(xc)+E(xc) XCENC = 1.54771194
PAW double counting = 10.34919706 -10.33371560
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51953709
---------------------------------------------------
free energy TOTEN = -22.36146336 eV
energy without entropy = -22.36146336
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 4.1038: real time 4.1082
HAMIL1: cpu time 6.5781: real time 6.5885
LRDIAG: cpu time 3.4770: real time 3.4801
LRDIIS: cpu time 15.1697: real time 15.2292
LRDIAG: cpu time 4.0153: real time 4.0206
MIXING: cpu time 0.0833: real time 0.0835
--------------------------------------------
LOOP: cpu time 36.8689: real time 36.9548
Broyden mixing:
rms(total) = 0.37134E-02 rms(broyden)= 0.37131E-02
rms(prec ) = 0.39845E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1201
1.0575 3.0506 1.8677 2.5046
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41834920
-V(xc)+E(xc) XCENC = 1.56180425
PAW double counting = 10.14636840 -10.13092626
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52546909
---------------------------------------------------
free energy TOTEN = -22.36657190 eV
energy without entropy = -22.36657190
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 4.7974: real time 4.8030
HAMIL1: cpu time 6.6309: real time 6.6395
LRDIAG: cpu time 4.1840: real time 4.1862
LRDIIS: cpu time 14.9692: real time 14.9885
LRDIAG: cpu time 3.2288: real time 3.2302
MIXING: cpu time 0.0639: real time 0.0640
--------------------------------------------
LOOP: cpu time 36.6168: real time 36.6554
Broyden mixing:
rms(total) = 0.76219E-03 rms(broyden)= 0.76208E-03
rms(prec ) = 0.89503E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8672
2.8477 2.4401 1.9705 1.1591 0.9186
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42160328
-V(xc)+E(xc) XCENC = 1.56815886
PAW double counting = 9.94330054 -9.92795383
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53190951
---------------------------------------------------
free energy TOTEN = -22.37000722 eV
energy without entropy = -22.37000722
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 4.0633: real time 4.0673
HAMIL1: cpu time 6.5134: real time 6.5217
LRDIAG: cpu time 3.7435: real time 3.7462
LRDIIS: cpu time 16.3893: real time 16.4184
LRDIAG: cpu time 3.2558: real time 3.2597
MIXING: cpu time 0.0308: real time 0.0308
--------------------------------------------
LOOP: cpu time 36.8399: real time 36.8915
Broyden mixing:
rms(total) = 0.20005E-03 rms(broyden)= 0.20001E-03
rms(prec ) = 0.23381E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8903
2.9073 2.4553 2.0125 2.0125 0.9771 0.9771
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42424535
-V(xc)+E(xc) XCENC = 1.56886194
PAW double counting = 9.96905422 -9.95369832
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52981970
---------------------------------------------------
free energy TOTEN = -22.36984721 eV
energy without entropy = -22.36984721
----------------------------------------- Iteration 1( 9) ---------------------------------------
POT+DIJ: cpu time 4.4733: real time 4.4816
HAMIL1: cpu time 6.5922: real time 6.6033
LRDIAG: cpu time 3.4914: real time 3.4950
LRDIIS: cpu time 15.5296: real time 15.5558
LRDIAG: cpu time 3.2023: real time 3.2044
MIXING: cpu time 0.0534: real time 0.0535
--------------------------------------------
LOOP: cpu time 35.2439: real time 35.2964
Broyden mixing:
rms(total) = 0.42981E-04 rms(broyden)= 0.42970E-04
rms(prec ) = 0.48979E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8244
2.8879 2.5041 2.3238 1.9121 1.1963 1.0169 0.9292
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42382135
-V(xc)+E(xc) XCENC = 1.56882611
PAW double counting = 9.97142168 -9.95605571
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53027775
---------------------------------------------------
free energy TOTEN = -22.36990702 eV
energy without entropy = -22.36990702
----------------------------------------- Iteration 1( 10) ---------------------------------------
POT+DIJ: cpu time 4.7130: real time 4.7185
HAMIL1: cpu time 7.0944: real time 7.1044
LRDIAG: cpu time 4.2453: real time 4.2492
LRDIIS: cpu time 16.9506: real time 16.9754
LRDIAG: cpu time 3.8771: real time 3.8784
MIXING: cpu time 0.0944: real time 0.0946
--------------------------------------------
LOOP: cpu time 39.8848: real time 39.9315
Broyden mixing:
rms(total) = 0.19582E-04 rms(broyden)= 0.19581E-04
rms(prec ) = 0.21149E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8784
2.9287 2.7148 2.4557 2.1456 1.8687 1.0073 0.9531 0.9531
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42383333
-V(xc)+E(xc) XCENC = 1.56880685
PAW double counting = 9.97140063 -9.95603548
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53025032
---------------------------------------------------
free energy TOTEN = -22.36991165 eV
energy without entropy = -22.36991165
----------------------------------------- Iteration 1( 11) ---------------------------------------
POT+DIJ: cpu time 4.6047: real time 4.6094
HAMIL1: cpu time 7.1951: real time 7.2042
LRDIAG: cpu time 3.5175: real time 3.5195
LRDIIS: cpu time 17.2768: real time 17.3011
LRDIAG: cpu time 3.3387: real time 3.3391
MIXING: cpu time 0.0345: real time 0.0346
--------------------------------------------
LOOP: cpu time 38.8212: real time 38.8628
Broyden mixing:
rms(total) = 0.63097E-05 rms(broyden)= 0.63091E-05
rms(prec ) = 0.76054E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7831
2.9212 2.7490 2.4484 2.1554 1.9091 1.0314 1.0314 0.9512 0.8504
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42381621
-V(xc)+E(xc) XCENC = 1.56881182
PAW double counting = 9.97249769 -9.95713136
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53027603
---------------------------------------------------
free energy TOTEN = -22.36991410 eV
energy without entropy = -22.36991410
----------------------------------------- Iteration 1( 12) ---------------------------------------
POT+DIJ: cpu time 4.2934: real time 4.2979
HAMIL1: cpu time 7.8820: real time 7.8909
LRDIAG: cpu time 3.5740: real time 3.5759
LRDIIS: cpu time 17.5815: real time 17.6046
LRDIAG: cpu time 3.2427: real time 3.2439
MIXING: cpu time 0.0631: real time 0.0630
--------------------------------------------
LOOP: cpu time 39.6752: real time 39.7158
Broyden mixing:
rms(total) = 0.14952E-05 rms(broyden)= 0.14948E-05
rms(prec ) = 0.16720E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7120
2.9311 2.7318 2.4424 2.1580 1.8985 1.1221 1.1221 0.9211 0.8965 0.8965
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42382382
-V(xc)+E(xc) XCENC = 1.56881207
PAW double counting = 9.97244772 -9.95708159
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53026852
---------------------------------------------------
free energy TOTEN = -22.36991414 eV
energy without entropy = -22.36991414
----------------------------------------- Iteration 1( 13) ---------------------------------------
POT+DIJ: cpu time 4.5185: real time 4.5227
HAMIL1: cpu time 6.9924: real time 7.0016
LRDIAG: cpu time 3.6735: real time 3.6744
LRDIIS: cpu time 18.5728: real time 18.6034
LRDIAG: cpu time 3.1926: real time 3.1944
MIXING: cpu time 0.0589: real time 0.0590
--------------------------------------------
LOOP: cpu time 39.8352: real time 39.8849
Broyden mixing:
rms(total) = 0.12178E-05 rms(broyden)= 0.12177E-05
rms(prec ) = 0.14046E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6630
2.9409 2.7368 2.4428 2.1873 1.8902 1.5014 1.1068 0.9549 0.9549 0.9253
0.6513
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42382481
-V(xc)+E(xc) XCENC = 1.56881255
PAW double counting = 9.97243130 -9.95706522
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53026807
---------------------------------------------------
free energy TOTEN = -22.36991426 eV
energy without entropy = -22.36991426
----------------------------------------- Iteration 1( 14) ---------------------------------------
POT+DIJ: cpu time 4.0642: real time 4.0712
HAMIL1: cpu time 6.0996: real time 6.1104
LRDIAG: cpu time 3.5118: real time 3.5152
LRDIIS: cpu time 18.8105: real time 18.8499
LRDIAG: cpu time 3.2392: real time 3.2419
MIXING: cpu time 0.0795: real time 0.0796
--------------------------------------------
LOOP: cpu time 37.9138: real time 37.9787
Broyden mixing:
rms(total) = 0.57751E-06 rms(broyden)= 0.57744E-06
rms(prec ) = 0.64634E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6266
2.9468 2.7437 2.4398 2.2326 1.8692 1.8692 1.0983 0.9716 0.9716 0.9222
0.7272 0.7272
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42382607
-V(xc)+E(xc) XCENC = 1.56881280
PAW double counting = 9.97243364 -9.95706758
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53026708
---------------------------------------------------
free energy TOTEN = -22.36991430 eV
energy without entropy = -22.36991430
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 44.341 0.000 0.000
dielectric tensor component 1 : 7.006 0.000 0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0199: real time 0.0199
FORNL : cpu time 5.7998: real time 5.8021
STRESS: cpu time 13.0910: real time 13.1087
FORCOR: cpu time 0.0341: real time 0.0342
OFIELD: cpu time 0.0036: real time 0.0037
FORLOC: cpu time 0.0197: real time 0.0197
FORNL : cpu time 5.8387: real time 5.8398
STRESS: cpu time 13.7197: real time 13.7360
FORCOR: cpu time 0.0371: real time 0.0371
OFIELD: cpu time 0.0128: real time 0.0128
FORNLD: cpu time 800.2882: real time 801.4299
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
-0.00060 0.00020 48.55990 ( -0.00002 0.00000 1.91300)
0.00025 0.00054 -0.00025 ( 0.00000 -0.00002 -0.00000)
48.56000 -0.00031 -0.00053 ( 1.91300 -0.00000 -0.00001)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.00001 0.00000 0.58241
0.00000 0.00001 -0.00000
0.58241 -0.00000 -0.00001
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.56402 0.89144 2.52649 2.66988 0.00003 -0.00003 ( 0.21283 4.00000)
1.56402 4.45721 7.58139 2.66991 -0.00001 -0.00001 ( 0.21283 4.00000)
0.02000 0.00000 10.10826 2.67756 0.00006 0.00001 ( 0.21277 4.00000)
0.02000 0.00000 5.05336 2.67754 0.00001 -0.00002 ( 0.21277 4.00000)
0.02000 3.56576 2.52649 2.66994 0.00002 0.00005 ( 0.21283 4.00000)
0.02000 1.78289 7.58139 2.66982 -0.00002 0.00001 ( 0.21283 4.00000)
1.56402 2.67433 10.10826 2.67756 -0.00008 0.00001 ( 0.21277 4.00000)
1.56402 2.67433 5.05336 2.67754 -0.00004 -0.00005 ( 0.21277 4.00000)
1.56402 6.24009 2.52649 2.66982 0.00002 -0.00001 ( 0.21283 4.00000)
1.56402 9.80586 7.58139 2.66988 -0.00000 -0.00001 ( 0.21283 4.00000)
0.02000 5.34865 10.10826 2.67750 0.00002 0.00000 ( 0.21277 4.00000)
0.02000 5.34865 5.05336 2.67761 0.00004 0.00000 ( 0.21277 4.00000)
0.02000 8.91441 2.52649 2.66990 0.00004 0.00002 ( 0.21283 4.00000)
0.02000 7.13154 7.58139 2.66982 -0.00001 -0.00004 ( 0.21283 4.00000)
1.56402 8.02298 10.10826 2.67760 -0.00005 -0.00001 ( 0.21277 4.00000)
1.56402 8.02298 5.05336 2.67749 0.00000 0.00002 ( 0.21277 4.00000)
4.65207 0.89144 2.52649 2.66985 -0.00003 0.00004 ( 0.21283 4.00000)
4.65207 4.45721 7.58139 2.66990 -0.00003 0.00001 ( 0.21283 4.00000)
3.10805 0.00000 10.10826 2.67755 0.00001 -0.00000 ( 0.21277 4.00000)
3.10805 0.00000 5.05336 2.67759 0.00004 -0.00001 ( 0.21277 4.00000)
3.10805 3.56576 2.52649 2.66988 0.00003 0.00001 ( 0.21283 4.00000)
3.10805 1.78289 7.58139 2.66988 -0.00004 -0.00002 ( 0.21283 4.00000)
4.65207 2.67433 10.10826 2.67757 -0.00004 -0.00005 ( 0.21277 4.00000)
4.65207 2.67433 5.05336 2.67748 -0.00003 -0.00002 ( 0.21277 4.00000)
4.65207 6.24009 2.52649 2.66987 -0.00002 -0.00005 ( 0.21283 4.00000)
4.65207 9.80586 7.58139 2.66979 0.00001 0.00003 ( 0.21283 4.00000)
3.10805 5.34865 10.10826 2.67754 0.00002 0.00000 ( 0.21277 4.00000)
3.10805 5.34865 5.05336 2.67752 0.00003 0.00003 ( 0.21277 4.00000)
3.10805 8.91441 2.52649 2.66989 0.00003 -0.00002 ( 0.21283 4.00000)
3.10805 7.13154 7.58139 2.66984 -0.00004 0.00003 ( 0.21283 4.00000)
4.65207 8.02298 10.10826 2.67751 0.00004 0.00002 ( 0.21277 4.00000)
4.65207 8.02298 5.05336 2.67758 0.00001 -0.00001 ( 0.21277 4.00000)
7.74012 0.89144 2.52649 2.66985 -0.00003 0.00003 ( 0.21283 4.00000)
7.74012 4.45721 7.58139 2.66995 -0.00002 0.00004 ( 0.21283 4.00000)
6.19610 0.00000 10.10826 2.67756 -0.00010 -0.00001 ( 0.21277 4.00000)
6.19610 0.00000 5.05336 2.67744 -0.00004 -0.00004 ( 0.21277 4.00000)
6.19610 3.56576 2.52649 2.66989 0.00005 0.00002 ( 0.21283 4.00000)
6.19610 1.78289 7.58139 2.66994 -0.00003 -0.00009 ( 0.21283 4.00000)
7.74012 2.67433 10.10826 2.67761 -0.00001 0.00001 ( 0.21277 4.00000)
7.74012 2.67433 5.05336 2.67757 -0.00004 -0.00000 ( 0.21277 4.00000)
7.74012 6.24009 2.52649 2.66984 -0.00000 -0.00002 ( 0.21283 4.00000)
7.74012 9.80586 7.58139 2.66983 -0.00005 0.00001 ( 0.21283 4.00000)
6.19610 5.34865 10.10826 2.67753 -0.00004 0.00004 ( 0.21277 4.00000)
6.19610 5.34865 5.05336 2.67761 0.00000 0.00006 ( 0.21277 4.00000)
6.19610 8.91441 2.52649 2.66991 0.00001 0.00005 ( 0.21283 4.00000)
6.19610 7.13154 7.58139 2.66991 0.00001 0.00001 ( 0.21283 4.00000)
7.74012 8.02298 10.10826 2.67753 -0.00002 -0.00000 ( 0.21277 4.00000)
7.74012 8.02298 5.05336 2.67753 0.00005 -0.00002 ( 0.21277 4.00000)
10.82817 0.89144 2.52649 2.66986 -0.00000 -0.00001 ( 0.21283 4.00000)
10.82817 4.45721 7.58139 2.66993 -0.00007 0.00005 ( 0.21283 4.00000)
9.28415 0.00000 10.10826 2.67755 0.00000 0.00007 ( 0.21277 4.00000)
9.28415 0.00000 5.05336 2.67756 -0.00003 0.00002 ( 0.21277 4.00000)
9.28415 3.56576 2.52649 2.66996 0.00004 0.00004 ( 0.21283 4.00000)
9.28415 1.78289 7.58139 2.66990 0.00002 -0.00007 ( 0.21283 4.00000)
10.82817 2.67433 10.10826 2.67759 -0.00005 -0.00004 ( 0.21277 4.00000)
10.82817 2.67433 5.05336 2.67752 -0.00002 -0.00001 ( 0.21277 4.00000)
10.82817 6.24009 2.52649 2.66987 -0.00002 -0.00002 ( 0.21283 4.00000)
10.82817 9.80586 7.58139 2.66983 -0.00002 -0.00007 ( 0.21283 4.00000)
9.28415 5.34865 10.10826 2.67754 -0.00004 0.00001 ( 0.21277 4.00000)
9.28415 5.34865 5.05336 2.67756 0.00004 0.00003 ( 0.21277 4.00000)
9.28415 8.91441 2.52649 2.66992 0.00001 0.00004 ( 0.21283 4.00000)
9.28415 7.13154 7.58139 2.66990 -0.00000 -0.00003 ( 0.21283 4.00000)
10.82817 8.02298 10.10826 2.67752 -0.00003 -0.00002 ( 0.21277 4.00000)
10.82817 8.02298 5.05336 2.67756 -0.00000 0.00002 ( 0.21277 4.00000)
1.56402 0.89144 4.42750 -2.69453 0.00009 -0.00006 ( -0.08974 4.00000)
1.56402 4.45721 9.48240 -2.69464 -0.00003 -0.00010 ( -0.08974 4.00000)
0.01999 0.00000 1.89353 -2.64972 0.00003 -0.00003 ( -0.08957 4.00000)
0.01999 0.00000 6.94843 -2.64985 0.00006 -0.00000 ( -0.08957 4.00000)
0.02000 3.56576 4.42750 -2.69448 -0.00001 -0.00007 ( -0.08974 4.00000)
0.02000 1.78289 9.48240 -2.69468 -0.00002 0.00003 ( -0.08974 4.00000)
1.56402 2.67433 1.89353 -2.64977 -0.00004 0.00005 ( -0.08957 4.00000)
1.56402 2.67433 6.94843 -2.64957 -0.00004 -0.00005 ( -0.08957 4.00000)
1.56402 6.24009 4.42750 -2.69469 -0.00008 0.00007 ( -0.08974 4.00000)
1.56402 9.80586 9.48240 -2.69467 -0.00003 -0.00002 ( -0.08974 4.00000)
0.01999 5.34865 1.89353 -2.64978 -0.00001 -0.00004 ( -0.08957 4.00000)
0.01999 5.34865 6.94843 -2.64962 -0.00002 0.00001 ( -0.08957 4.00000)
0.02000 8.91441 4.42750 -2.69455 0.00006 0.00001 ( -0.08974 4.00000)
0.02000 7.13154 9.48240 -2.69478 -0.00002 -0.00007 ( -0.08974 4.00000)
1.56402 8.02298 1.89353 -2.64974 -0.00016 -0.00004 ( -0.08957 4.00000)
1.56402 8.02298 6.94843 -2.64988 0.00004 -0.00009 ( -0.08957 4.00000)
4.65207 0.89144 4.42750 -2.69459 -0.00005 -0.00001 ( -0.08974 4.00000)
4.65207 4.45721 9.48240 -2.69458 -0.00001 -0.00001 ( -0.08974 4.00000)
3.10805 0.00000 1.89353 -2.64980 0.00001 -0.00008 ( -0.08957 4.00000)
3.10805 0.00000 6.94843 -2.64984 -0.00004 -0.00007 ( -0.08957 4.00000)
3.10805 3.56576 4.42750 -2.69448 -0.00006 0.00003 ( -0.08974 4.00000)
3.10805 1.78289 9.48240 -2.69475 -0.00001 -0.00003 ( -0.08974 4.00000)
4.65207 2.67433 1.89353 -2.64976 0.00000 0.00011 ( -0.08957 4.00000)
4.65207 2.67433 6.94843 -2.64951 0.00000 0.00000 ( -0.08957 4.00000)
4.65207 6.24009 4.42750 -2.69478 0.00007 -0.00007 ( -0.08974 4.00000)
4.65207 9.80586 9.48240 -2.69471 0.00001 0.00010 ( -0.08974 4.00000)
3.10805 5.34865 1.89353 -2.64971 -0.00007 -0.00005 ( -0.08957 4.00000)
3.10805 5.34865 6.94843 -2.64965 0.00005 -0.00005 ( -0.08957 4.00000)
3.10805 8.91441 4.42750 -2.69457 0.00007 -0.00007 ( -0.08974 4.00000)
3.10805 7.13154 9.48240 -2.69478 -0.00004 0.00006 ( -0.08974 4.00000)
4.65207 8.02298 1.89353 -2.64974 -0.00007 -0.00001 ( -0.08957 4.00000)
4.65207 8.02298 6.94843 -2.64988 0.00004 -0.00002 ( -0.08957 4.00000)
7.74012 0.89144 4.42750 -2.69461 0.00011 0.00006 ( -0.08974 4.00000)
7.74012 4.45721 9.48240 -2.69462 -0.00002 0.00001 ( -0.08974 4.00000)
6.19610 0.00000 1.89353 -2.64974 0.00001 0.00000 ( -0.08957 4.00000)
6.19610 0.00000 6.94843 -2.64994 0.00009 0.00008 ( -0.08957 4.00000)
6.19610 3.56576 4.42750 -2.69450 0.00005 -0.00004 ( -0.08974 4.00000)
6.19610 1.78289 9.48240 -2.69465 0.00003 -0.00006 ( -0.08974 4.00000)
7.74012 2.67433 1.89353 -2.64974 0.00006 0.00002 ( -0.08957 4.00000)
7.74012 2.67433 6.94843 -2.64940 -0.00009 -0.00011 ( -0.08957 4.00000)
7.74012 6.24009 4.42750 -2.69468 0.00003 0.00005 ( -0.08974 4.00000)
7.74012 9.80586 9.48240 -2.69475 -0.00004 -0.00001 ( -0.08974 4.00000)
6.19610 5.34865 1.89353 -2.64979 -0.00002 -0.00009 ( -0.08957 4.00000)
6.19610 5.34865 6.94843 -2.64966 -0.00002 0.00004 ( -0.08957 4.00000)
6.19610 8.91441 4.42750 -2.69449 0.00010 0.00003 ( -0.08974 4.00000)
6.19610 7.13154 9.48240 -2.69466 0.00003 -0.00010 ( -0.08974 4.00000)
7.74012 8.02298 1.89353 -2.64979 -0.00011 -0.00007 ( -0.08957 4.00000)
7.74012 8.02298 6.94843 -2.64983 0.00012 -0.00012 ( -0.08957 4.00000)
10.82817 0.89144 4.42750 -2.69460 -0.00000 0.00014 ( -0.08974 4.00000)
10.82817 4.45721 9.48240 -2.69463 -0.00011 0.00002 ( -0.08974 4.00000)
9.28415 0.00000 1.89353 -2.64982 -0.00001 0.00002 ( -0.08957 4.00000)
9.28415 0.00000 6.94843 -2.64980 0.00004 -0.00002 ( -0.08957 4.00000)
9.28415 3.56576 4.42750 -2.69439 0.00005 -0.00015 ( -0.08974 4.00000)
9.28415 1.78289 9.48240 -2.69464 0.00014 0.00004 ( -0.08974 4.00000)
10.82817 2.67433 1.89353 -2.64980 -0.00013 -0.00000 ( -0.08957 4.00000)
10.82817 2.67433 6.94843 -2.64961 0.00009 -0.00007 ( -0.08957 4.00000)
10.82817 6.24009 4.42750 -2.69468 0.00012 0.00005 ( -0.08974 4.00000)
10.82817 9.80586 9.48240 -2.69475 0.00002 -0.00000 ( -0.08974 4.00000)
9.28415 5.34865 1.89353 -2.64976 0.00001 -0.00006 ( -0.08957 4.00000)
9.28415 5.34865 6.94843 -2.64974 0.00015 0.00005 ( -0.08957 4.00000)
9.28415 8.91441 4.42750 -2.69457 0.00011 -0.00016 ( -0.08974 4.00000)
9.28415 7.13154 9.48240 -2.69470 0.00000 -0.00010 ( -0.08974 4.00000)
10.82817 8.02298 1.89353 -2.64966 0.00002 0.00002 ( -0.08957 4.00000)
10.82817 8.02298 6.94843 -2.64988 -0.00002 -0.00004 ( -0.08957 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.09773 0.00013 -0.00113
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 4.5327: real time 4.5397
HAMIL1: cpu time 7.3414: real time 7.3536
LRDIAG: cpu time 3.5169: real time 3.5210
LRDIIS: cpu time 15.6280: real time 15.6552
LRDIAG: cpu time 4.2727: real time 4.2772
--------------------------------------------
LOOP: cpu time 35.2919: real time 35.3469
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 = -22.47143981
---------------------------------------------------
free energy TOTEN = -22.47143981 eV
energy without entropy = -22.47143981
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 4.1152: real time 4.1214
HAMIL1: cpu time 6.6180: real time 6.6298
LRDIAG: cpu time 3.4866: real time 3.4907
LRDIIS: cpu time 14.2344: real time 14.2544
LRDIAG: cpu time 5.6471: real time 5.6497
MIXING: cpu time 0.0308: real time 0.0309
--------------------------------------------
LOOP: cpu time 37.5712: real time 37.6178
Broyden mixing:
rms(total) = 0.69578E+00 rms(broyden)= 0.69547E+00
rms(prec ) = 0.82000E+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 = -23.05294616
---------------------------------------------------
free energy TOTEN = -23.05294616 eV
energy without entropy = -23.05294616
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 4.0396: real time 4.0441
HAMIL1: cpu time 6.6243: real time 6.6333
LRDIAG: cpu time 3.7872: real time 3.7888
LRDIIS: cpu time 14.9969: real time 15.0177
LRDIAG: cpu time 3.1604: real time 3.1631
MIXING: cpu time 0.0527: real time 0.0527
--------------------------------------------
LOOP: cpu time 35.3365: real time 35.3771
Broyden mixing:
rms(total) = 0.41074E+00 rms(broyden)= 0.41073E+00
rms(prec ) = 0.47795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3588
2.3588
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43826884
-V(xc)+E(xc) XCENC = 0.25256570
PAW double counting = 1.95126099 -1.94910124
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.21888914
---------------------------------------------------
free energy TOTEN = -22.40243253 eV
energy without entropy = -22.40243253
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 3.9846: real time 3.9909
HAMIL1: cpu time 6.4566: real time 6.4660
LRDIAG: cpu time 3.4848: real time 3.4875
LRDIIS: cpu time 14.4316: real time 14.4515
LRDIAG: cpu time 2.8229: real time 2.8258
MIXING: cpu time 0.0734: real time 0.0736
--------------------------------------------
LOOP: cpu time 34.7261: real time 34.7713
Broyden mixing:
rms(total) = 0.64016E-01 rms(broyden)= 0.64010E-01
rms(prec ) = 0.72717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2190
2.0578 2.3802
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.32913205
-V(xc)+E(xc) XCENC = 1.41651672
PAW double counting = 10.44508737 -10.43175906
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.41260139
---------------------------------------------------
free energy TOTEN = -22.31188842 eV
energy without entropy = -22.31188842
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 4.7866: real time 4.7911
HAMIL1: cpu time 6.6125: real time 6.6217
LRDIAG: cpu time 3.8317: real time 3.8328
LRDIIS: cpu time 13.7942: real time 13.8132
LRDIAG: cpu time 3.1886: real time 3.1901
MIXING: cpu time 0.0592: real time 0.0593
--------------------------------------------
LOOP: cpu time 35.0126: real time 35.0498
Broyden mixing:
rms(total) = 0.76680E-02 rms(broyden)= 0.76661E-02
rms(prec ) = 0.83724E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0151
1.4803 2.4662 2.0989
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40543926
-V(xc)+E(xc) XCENC = 1.54780514
PAW double counting = 10.35115687 -10.33566969
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.50548815
---------------------------------------------------
free energy TOTEN = -22.34763509 eV
energy without entropy = -22.34763509
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 4.0483: real time 4.0529
HAMIL1: cpu time 6.5687: real time 6.5773
LRDIAG: cpu time 3.4918: real time 3.4950
LRDIIS: cpu time 15.0805: real time 15.1012
LRDIAG: cpu time 3.2899: real time 3.2929
MIXING: cpu time 0.0832: real time 0.0836
--------------------------------------------
LOOP: cpu time 36.1361: real time 36.1801
Broyden mixing:
rms(total) = 0.37214E-02 rms(broyden)= 0.37208E-02
rms(prec ) = 0.39983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1060
1.0498 3.0019 1.8645 2.5077
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41759162
-V(xc)+E(xc) XCENC = 1.56126836
PAW double counting = 10.14529639 -10.12985577
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51178315
---------------------------------------------------
free energy TOTEN = -22.35266579 eV
energy without entropy = -22.35266579
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 4.6598: real time 4.6646
HAMIL1: cpu time 7.0551: real time 7.0619
LRDIAG: cpu time 4.0070: real time 4.0088
LRDIIS: cpu time 14.7148: real time 14.7359
LRDIAG: cpu time 3.8110: real time 3.8133
MIXING: cpu time 0.0778: real time 0.0778
--------------------------------------------
LOOP: cpu time 37.9021: real time 37.9406
Broyden mixing:
rms(total) = 0.73944E-03 rms(broyden)= 0.73920E-03
rms(prec ) = 0.87706E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8678
2.8257 2.4321 1.9783 0.9399 1.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42104470
-V(xc)+E(xc) XCENC = 1.56769952
PAW double counting = 9.94389254 -9.92854907
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51808828
---------------------------------------------------
free energy TOTEN = -22.35608999 eV
energy without entropy = -22.35608999
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 4.5942: real time 4.5982
HAMIL1: cpu time 6.5120: real time 6.5230
LRDIAG: cpu time 4.0494: real time 4.0535
LRDIIS: cpu time 15.7182: real time 15.7372
LRDIAG: cpu time 3.0418: real time 3.0442
MIXING: cpu time 0.0359: real time 0.0360
--------------------------------------------
LOOP: cpu time 35.7566: real time 35.7981
Broyden mixing:
rms(total) = 0.21106E-03 rms(broyden)= 0.21094E-03
rms(prec ) = 0.24682E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8575
2.9032 2.4564 1.9141 1.9141 0.9786 0.9786
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42382024
-V(xc)+E(xc) XCENC = 1.56852642
PAW double counting = 9.96788093 -9.95252860
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51603240
---------------------------------------------------
free energy TOTEN = -22.35597389 eV
energy without entropy = -22.35597389
----------------------------------------- Iteration 2( 9) ---------------------------------------
POT+DIJ: cpu time 4.1140: real time 4.1191
HAMIL1: cpu time 6.6187: real time 6.6284
LRDIAG: cpu time 3.5901: real time 3.5932
LRDIIS: cpu time 15.6233: real time 15.6514
LRDIAG: cpu time 3.2187: real time 3.2225
MIXING: cpu time 0.0517: real time 0.0519
--------------------------------------------
LOOP: cpu time 36.0066: real time 36.0607
Broyden mixing:
rms(total) = 0.55126E-04 rms(broyden)= 0.55105E-04
rms(prec ) = 0.60029E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8205
2.8852 2.4972 2.3135 1.9114 1.1837 1.0258 0.9267
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42337209
-V(xc)+E(xc) XCENC = 1.56849112
PAW double counting = 9.96803410 -9.95267382
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51652215
---------------------------------------------------
free energy TOTEN = -22.35604284 eV
energy without entropy = -22.35604284
----------------------------------------- Iteration 2( 10) ---------------------------------------
POT+DIJ: cpu time 4.2150: real time 4.2238
HAMIL1: cpu time 6.7150: real time 6.7271
LRDIAG: cpu time 3.7847: real time 3.7901
LRDIIS: cpu time 17.0904: real time 17.1289
LRDIAG: cpu time 3.4926: real time 3.4953
MIXING: cpu time 0.0552: real time 0.0554
--------------------------------------------
LOOP: cpu time 38.4235: real time 38.4939
Broyden mixing:
rms(total) = 0.19797E-04 rms(broyden)= 0.19793E-04
rms(prec ) = 0.21576E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8189
2.9075 2.5380 2.4644 2.0180 1.6323 1.0654 0.9627 0.9627
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42338217
-V(xc)+E(xc) XCENC = 1.56847352
PAW double counting = 9.96931548 -9.95395419
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51649959
---------------------------------------------------
free energy TOTEN = -22.35604696 eV
energy without entropy = -22.35604696
----------------------------------------- Iteration 2( 11) ---------------------------------------
POT+DIJ: cpu time 4.5138: real time 4.5192
HAMIL1: cpu time 6.9560: real time 6.9696
LRDIAG: cpu time 3.6042: real time 3.6089
LRDIIS: cpu time 17.1868: real time 17.2148
LRDIAG: cpu time 3.4906: real time 3.4924
MIXING: cpu time 0.0547: real time 0.0549
--------------------------------------------
LOOP: cpu time 38.8762: real time 38.9326
Broyden mixing:
rms(total) = 0.85499E-05 rms(broyden)= 0.85489E-05
rms(prec ) = 0.10217E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7900
2.9208 2.7288 2.4462 2.0964 1.8957 1.1474 1.0363 0.9641 0.8744
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42336526
-V(xc)+E(xc) XCENC = 1.56848078
PAW double counting = 9.97027595 -9.95491343
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51652777
---------------------------------------------------
free energy TOTEN = -22.35604972 eV
energy without entropy = -22.35604972
----------------------------------------- Iteration 2( 12) ---------------------------------------
POT+DIJ: cpu time 4.4559: real time 4.4612
HAMIL1: cpu time 6.9203: real time 6.9355
LRDIAG: cpu time 3.5822: real time 3.5855
LRDIIS: cpu time 18.3440: real time 18.3871
LRDIAG: cpu time 3.4411: real time 3.4474
MIXING: cpu time 0.0393: real time 0.0394
--------------------------------------------
LOOP: cpu time 39.6138: real time 39.6907
Broyden mixing:
rms(total) = 0.15661E-05 rms(broyden)= 0.15649E-05
rms(prec ) = 0.17465E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7223
2.9270 2.6995 2.4412 2.1512 1.8932 1.1565 1.1565 0.9277 0.9277 0.9429
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42337203
-V(xc)+E(xc) XCENC = 1.56847949
PAW double counting = 9.97032153 -9.95495928
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51651989
---------------------------------------------------
free energy TOTEN = -22.35605018 eV
energy without entropy = -22.35605018
----------------------------------------- Iteration 2( 13) ---------------------------------------
POT+DIJ: cpu time 4.1085: real time 4.1150
HAMIL1: cpu time 6.0495: real time 6.0599
LRDIAG: cpu time 3.6144: real time 3.6185
LRDIIS: cpu time 19.1531: real time 19.1891
LRDIAG: cpu time 3.2143: real time 3.2162
MIXING: cpu time 0.0829: real time 0.0830
--------------------------------------------
LOOP: cpu time 39.2905: real time 39.3526
Broyden mixing:
rms(total) = 0.11592E-05 rms(broyden)= 0.11591E-05
rms(prec ) = 0.13367E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6677
2.9310 2.7046 2.4369 2.2004 1.8940 1.3933 1.1975 0.9720 0.9720 0.9410
0.7017
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42337323
-V(xc)+E(xc) XCENC = 1.56848011
PAW double counting = 9.97032465 -9.95496243
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51651943
---------------------------------------------------
free energy TOTEN = -22.35605033 eV
energy without entropy = -22.35605033
----------------------------------------- Iteration 2( 14) ---------------------------------------
POT+DIJ: cpu time 4.4151: real time 4.4220
HAMIL1: cpu time 6.9866: real time 7.0003
LRDIAG: cpu time 3.5532: real time 3.5575
LRDIIS: cpu time 18.9821: real time 19.0262
LRDIAG: cpu time 3.5009: real time 3.5051
MIXING: cpu time 0.0764: real time 0.0765
--------------------------------------------
LOOP: cpu time 40.6061: real time 40.6831
Broyden mixing:
rms(total) = 0.58239E-06 rms(broyden)= 0.58229E-06
rms(prec ) = 0.64385E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6192
2.9358 2.7090 2.4405 2.2511 1.8933 1.5704 1.2031 1.0120 1.0120 0.9572
0.7975 0.6485
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42337426
-V(xc)+E(xc) XCENC = 1.56848026
PAW double counting = 9.97032794 -9.95496574
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51651851
---------------------------------------------------
free energy TOTEN = -22.35605032 eV
energy without entropy = -22.35605032
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.000 44.313 -0.000
dielectric tensor component 2 : 0.000 7.003 -0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0211: real time 0.0212
FORNL : cpu time 5.8219: real time 5.8230
STRESS: cpu time 13.4381: real time 13.4567
FORCOR: cpu time 0.0409: real time 0.0409
OFIELD: cpu time 0.0046: real time 0.0046
FORLOC: cpu time 0.0174: real time 0.0173
FORNL : cpu time 5.7974: real time 5.7979
STRESS: cpu time 13.4331: real time 13.4536
FORCOR: cpu time 0.0379: real time 0.0379
OFIELD: cpu time 0.0078: real time 0.0079
FORNLD: cpu time 812.7802: real time 814.1767
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
0.00112 -0.00035 -0.00030 ( -0.00000 -0.00000 0.00000)
-0.00037 -0.00009 48.55610 ( -0.00000 -0.00001 1.91305)
-0.00024 48.55609 -0.00038 ( 0.00000 1.91305 -0.00001)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
0.00001 -0.00000 -0.00000
-0.00000 -0.00000 0.58236
-0.00000 0.58236 -0.00000
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.56402 0.89144 2.52649 0.00000 2.67009 0.00002 ( 0.21283 4.00000)
1.56402 4.45721 7.58139 0.00003 2.67007 -0.00002 ( 0.21283 4.00000)
0.02000 0.00000 10.10826 0.00000 2.67775 -0.00002 ( 0.21277 4.00000)
0.02000 0.00000 5.05336 0.00003 2.67781 -0.00003 ( 0.21277 4.00000)
0.02000 3.56576 2.52649 0.00001 2.67006 0.00002 ( 0.21283 4.00000)
0.02000 1.78289 7.58139 0.00007 2.67014 0.00003 ( 0.21283 4.00000)
1.56402 2.67433 10.10826 -0.00001 2.67770 -0.00003 ( 0.21277 4.00000)
1.56402 2.67433 5.05336 0.00001 2.67771 0.00004 ( 0.21277 4.00000)
1.56402 6.24009 2.52649 -0.00001 2.67010 0.00000 ( 0.21283 4.00000)
1.56402 9.80586 7.58139 0.00001 2.67011 -0.00000 ( 0.21283 4.00000)
0.02000 5.34865 10.10826 0.00000 2.67772 -0.00000 ( 0.21277 4.00000)
0.02000 5.34865 5.05336 -0.00000 2.67775 0.00001 ( 0.21277 4.00000)
0.02000 8.91441 2.52649 -0.00002 2.67008 -0.00004 ( 0.21283 4.00000)
0.02000 7.13154 7.58139 -0.00002 2.67005 -0.00000 ( 0.21283 4.00000)
1.56402 8.02298 10.10826 -0.00005 2.67770 -0.00001 ( 0.21277 4.00000)
1.56402 8.02298 5.05336 0.00002 2.67771 -0.00000 ( 0.21277 4.00000)
4.65207 0.89144 2.52649 -0.00000 2.67006 -0.00001 ( 0.21283 4.00000)
4.65207 4.45721 7.58139 -0.00001 2.67011 0.00001 ( 0.21283 4.00000)
3.10805 0.00000 10.10826 0.00004 2.67775 0.00000 ( 0.21277 4.00000)
3.10805 0.00000 5.05336 0.00005 2.67774 -0.00000 ( 0.21277 4.00000)
3.10805 3.56576 2.52649 -0.00001 2.67003 0.00003 ( 0.21283 4.00000)
3.10805 1.78289 7.58139 -0.00001 2.67004 -0.00002 ( 0.21283 4.00000)
4.65207 2.67433 10.10826 -0.00002 2.67774 -0.00008 ( 0.21277 4.00000)
4.65207 2.67433 5.05336 0.00000 2.67777 0.00002 ( 0.21277 4.00000)
4.65207 6.24009 2.52649 0.00001 2.67006 0.00004 ( 0.21283 4.00000)
4.65207 9.80586 7.58139 -0.00008 2.67012 0.00003 ( 0.21283 4.00000)
3.10805 5.34865 10.10826 -0.00004 2.67771 -0.00001 ( 0.21277 4.00000)
3.10805 5.34865 5.05336 -0.00003 2.67774 -0.00001 ( 0.21277 4.00000)
3.10805 8.91441 2.52649 0.00007 2.67009 0.00003 ( 0.21283 4.00000)
3.10805 7.13154 7.58139 0.00001 2.67009 0.00000 ( 0.21283 4.00000)
4.65207 8.02298 10.10826 0.00001 2.67776 -0.00002 ( 0.21277 4.00000)
4.65207 8.02298 5.05336 -0.00002 2.67775 -0.00003 ( 0.21277 4.00000)
7.74012 0.89144 2.52649 -0.00000 2.67008 -0.00005 ( 0.21283 4.00000)
7.74012 4.45721 7.58139 -0.00007 2.67006 0.00009 ( 0.21283 4.00000)
6.19610 0.00000 10.10826 -0.00003 2.67772 0.00002 ( 0.21277 4.00000)
6.19610 0.00000 5.05336 -0.00002 2.67774 -0.00004 ( 0.21277 4.00000)
6.19610 3.56576 2.52649 -0.00000 2.67008 0.00001 ( 0.21283 4.00000)
6.19610 1.78289 7.58139 0.00001 2.67011 0.00001 ( 0.21283 4.00000)
7.74012 2.67433 10.10826 0.00001 2.67779 -0.00001 ( 0.21277 4.00000)
7.74012 2.67433 5.05336 -0.00001 2.67777 0.00004 ( 0.21277 4.00000)
7.74012 6.24009 2.52649 -0.00001 2.67003 0.00000 ( 0.21283 4.00000)
7.74012 9.80586 7.58139 -0.00003 2.67008 0.00002 ( 0.21283 4.00000)
6.19610 5.34865 10.10826 0.00004 2.67766 -0.00004 ( 0.21277 4.00000)
6.19610 5.34865 5.05336 -0.00007 2.67777 -0.00002 ( 0.21277 4.00000)
6.19610 8.91441 2.52649 -0.00002 2.67010 0.00006 ( 0.21283 4.00000)
6.19610 7.13154 7.58139 0.00002 2.67005 -0.00001 ( 0.21283 4.00000)
7.74012 8.02298 10.10826 -0.00001 2.67773 -0.00001 ( 0.21277 4.00000)
7.74012 8.02298 5.05336 0.00001 2.67775 -0.00003 ( 0.21277 4.00000)
10.82817 0.89144 2.52649 -0.00003 2.67009 -0.00004 ( 0.21283 4.00000)
10.82817 4.45721 7.58139 0.00000 2.67001 0.00003 ( 0.21283 4.00000)
9.28415 0.00000 10.10826 -0.00000 2.67773 -0.00001 ( 0.21277 4.00000)
9.28415 0.00000 5.05336 0.00007 2.67774 0.00003 ( 0.21277 4.00000)
9.28415 3.56576 2.52649 -0.00005 2.67008 0.00002 ( 0.21283 4.00000)
9.28415 1.78289 7.58139 -0.00004 2.67011 0.00006 ( 0.21283 4.00000)
10.82817 2.67433 10.10826 -0.00001 2.67775 -0.00001 ( 0.21277 4.00000)
10.82817 2.67433 5.05336 0.00006 2.67771 0.00005 ( 0.21277 4.00000)
10.82817 6.24009 2.52649 0.00003 2.67010 0.00004 ( 0.21283 4.00000)
10.82817 9.80586 7.58139 -0.00002 2.67009 0.00004 ( 0.21283 4.00000)
9.28415 5.34865 10.10826 -0.00004 2.67770 -0.00003 ( 0.21277 4.00000)
9.28415 5.34865 5.05336 -0.00003 2.67781 -0.00009 ( 0.21277 4.00000)
9.28415 8.91441 2.52649 0.00003 2.67010 0.00002 ( 0.21283 4.00000)
9.28415 7.13154 7.58139 0.00002 2.67012 -0.00001 ( 0.21283 4.00000)
10.82817 8.02298 10.10826 -0.00006 2.67776 -0.00002 ( 0.21277 4.00000)
10.82817 8.02298 5.05336 0.00002 2.67769 -0.00000 ( 0.21277 4.00000)
1.56402 0.89144 4.42750 0.00001 -2.69413 0.00010 ( -0.08974 4.00000)
1.56402 4.45721 9.48240 0.00004 -2.69412 0.00005 ( -0.08974 4.00000)
0.01999 0.00000 1.89353 0.00001 -2.64922 -0.00007 ( -0.08957 4.00000)
0.01999 0.00000 6.94843 -0.00001 -2.64920 -0.00001 ( -0.08957 4.00000)
0.02000 3.56576 4.42750 0.00007 -2.69419 0.00001 ( -0.08974 4.00000)
0.02000 1.78289 9.48240 0.00002 -2.69394 0.00007 ( -0.08974 4.00000)
1.56402 2.67433 1.89353 0.00003 -2.64920 -0.00002 ( -0.08957 4.00000)
1.56402 2.67433 6.94843 -0.00012 -2.64926 0.00011 ( -0.08957 4.00000)
1.56402 6.24009 4.42750 0.00012 -2.69409 0.00003 ( -0.08974 4.00000)
1.56402 9.80586 9.48240 0.00001 -2.69402 -0.00010 ( -0.08974 4.00000)
0.01999 5.34865 1.89353 0.00002 -2.64919 0.00006 ( -0.08957 4.00000)
0.01999 5.34865 6.94843 -0.00000 -2.64919 0.00003 ( -0.08957 4.00000)
0.02000 8.91441 4.42750 -0.00005 -2.69411 -0.00001 ( -0.08974 4.00000)
0.02000 7.13154 9.48240 0.00001 -2.69419 0.00010 ( -0.08974 4.00000)
1.56402 8.02298 1.89353 -0.00013 -2.64918 -0.00001 ( -0.08957 4.00000)
1.56402 8.02298 6.94843 -0.00007 -2.64930 -0.00001 ( -0.08957 4.00000)
4.65207 0.89144 4.42750 -0.00002 -2.69421 0.00002 ( -0.08974 4.00000)
4.65207 4.45721 9.48240 -0.00007 -2.69406 0.00004 ( -0.08974 4.00000)
3.10805 0.00000 1.89353 0.00000 -2.64917 0.00000 ( -0.08957 4.00000)
3.10805 0.00000 6.94843 0.00006 -2.64916 0.00003 ( -0.08957 4.00000)
3.10805 3.56576 4.42750 0.00005 -2.69422 -0.00001 ( -0.08974 4.00000)
3.10805 1.78289 9.48240 -0.00002 -2.69410 -0.00002 ( -0.08974 4.00000)
4.65207 2.67433 1.89353 -0.00008 -2.64921 0.00002 ( -0.08957 4.00000)
4.65207 2.67433 6.94843 0.00001 -2.64913 -0.00002 ( -0.08957 4.00000)
4.65207 6.24009 4.42750 0.00010 -2.69414 0.00001 ( -0.08974 4.00000)
4.65207 9.80586 9.48240 -0.00003 -2.69408 -0.00001 ( -0.08974 4.00000)
3.10805 5.34865 1.89353 -0.00002 -2.64908 0.00001 ( -0.08957 4.00000)
3.10805 5.34865 6.94843 -0.00001 -2.64930 -0.00002 ( -0.08957 4.00000)
3.10805 8.91441 4.42750 0.00004 -2.69411 0.00003 ( -0.08974 4.00000)
3.10805 7.13154 9.48240 -0.00006 -2.69412 -0.00004 ( -0.08974 4.00000)
4.65207 8.02298 1.89353 -0.00005 -2.64916 0.00005 ( -0.08957 4.00000)
4.65207 8.02298 6.94843 -0.00010 -2.64920 0.00005 ( -0.08957 4.00000)
7.74012 0.89144 4.42750 -0.00002 -2.69411 -0.00007 ( -0.08974 4.00000)
7.74012 4.45721 9.48240 -0.00006 -2.69413 0.00007 ( -0.08974 4.00000)
6.19610 0.00000 1.89353 -0.00002 -2.64916 -0.00003 ( -0.08957 4.00000)
6.19610 0.00000 6.94843 0.00005 -2.64922 0.00002 ( -0.08957 4.00000)
6.19610 3.56576 4.42750 0.00015 -2.69411 -0.00009 ( -0.08974 4.00000)
6.19610 1.78289 9.48240 -0.00006 -2.69396 -0.00008 ( -0.08974 4.00000)
7.74012 2.67433 1.89353 -0.00003 -2.64913 -0.00006 ( -0.08957 4.00000)
7.74012 2.67433 6.94843 -0.00007 -2.64920 0.00000 ( -0.08957 4.00000)
7.74012 6.24009 4.42750 -0.00002 -2.69409 -0.00001 ( -0.08974 4.00000)
7.74012 9.80586 9.48240 -0.00000 -2.69404 0.00000 ( -0.08974 4.00000)
6.19610 5.34865 1.89353 -0.00005 -2.64922 -0.00000 ( -0.08957 4.00000)
6.19610 5.34865 6.94843 -0.00009 -2.64923 0.00005 ( -0.08957 4.00000)
6.19610 8.91441 4.42750 0.00003 -2.69408 0.00004 ( -0.08974 4.00000)
6.19610 7.13154 9.48240 0.00002 -2.69409 -0.00001 ( -0.08974 4.00000)
7.74012 8.02298 1.89353 -0.00004 -2.64922 -0.00001 ( -0.08957 4.00000)
7.74012 8.02298 6.94843 -0.00001 -2.64922 -0.00007 ( -0.08957 4.00000)
10.82817 0.89144 4.42750 -0.00001 -2.69412 0.00008 ( -0.08974 4.00000)
10.82817 4.45721 9.48240 -0.00007 -2.69409 0.00010 ( -0.08974 4.00000)
9.28415 0.00000 1.89353 0.00002 -2.64917 -0.00004 ( -0.08957 4.00000)
9.28415 0.00000 6.94843 -0.00004 -2.64914 0.00005 ( -0.08957 4.00000)
9.28415 3.56576 4.42750 0.00011 -2.69418 -0.00008 ( -0.08974 4.00000)
9.28415 1.78289 9.48240 -0.00004 -2.69399 -0.00008 ( -0.08974 4.00000)
10.82817 2.67433 1.89353 -0.00005 -2.64935 -0.00003 ( -0.08957 4.00000)
10.82817 2.67433 6.94843 -0.00003 -2.64921 -0.00002 ( -0.08957 4.00000)
10.82817 6.24009 4.42750 -0.00003 -2.69397 0.00001 ( -0.08974 4.00000)
10.82817 9.80586 9.48240 0.00003 -2.69414 -0.00006 ( -0.08974 4.00000)
9.28415 5.34865 1.89353 -0.00002 -2.64920 -0.00003 ( -0.08957 4.00000)
9.28415 5.34865 6.94843 0.00002 -2.64928 0.00014 ( -0.08957 4.00000)
9.28415 8.91441 4.42750 0.00003 -2.69414 0.00008 ( -0.08974 4.00000)
9.28415 7.13154 9.48240 -0.00005 -2.69396 0.00006 ( -0.08974 4.00000)
10.82817 8.02298 1.89353 0.00000 -2.64912 0.00010 ( -0.08957 4.00000)
10.82817 8.02298 6.94843 0.00003 -2.64933 -0.00001 ( -0.08957 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00069 0.14465 0.00057
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 4.0286: real time 4.0328
HAMIL1: cpu time 6.8961: real time 6.9048
LRDIAG: cpu time 3.9675: real time 3.9700
LRDIIS: cpu time 16.7071: real time 16.7526
LRDIAG: cpu time 5.0382: real time 5.0435
--------------------------------------------
LOOP: cpu time 36.6379: real time 36.7039
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 = -23.41716251
---------------------------------------------------
free energy TOTEN = -23.41716251 eV
energy without entropy = -23.41716251
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 4.7389: real time 4.7437
HAMIL1: cpu time 7.1750: real time 7.1861
LRDIAG: cpu time 3.4387: real time 3.4530
LRDIIS: cpu time 13.8893: real time 13.9125
LRDIAG: cpu time 4.6199: real time 4.6242
MIXING: cpu time 0.0729: real time 0.0731
--------------------------------------------
LOOP: cpu time 36.9948: real time 37.0555
Broyden mixing:
rms(total) = 0.70074E+00 rms(broyden)= 0.70034E+00
rms(prec ) = 0.82258E+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 = -24.13102036
---------------------------------------------------
free energy TOTEN = -24.13102036 eV
energy without entropy = -24.13102036
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 4.4807: real time 4.4847
HAMIL1: cpu time 7.8538: real time 7.8697
LRDIAG: cpu time 4.2964: real time 4.3006
LRDIIS: cpu time 14.3859: real time 14.4090
LRDIAG: cpu time 3.9023: real time 3.9039
MIXING: cpu time 0.0449: real time 0.0450
--------------------------------------------
LOOP: cpu time 37.7387: real time 37.7897
Broyden mixing:
rms(total) = 0.41480E+00 rms(broyden)= 0.41478E+00
rms(prec ) = 0.48104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3721
2.3721
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43515194
-V(xc)+E(xc) XCENC = 0.25508255
PAW double counting = 1.95326118 -1.95088567
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.33048189
---------------------------------------------------
free energy TOTEN = -23.50817577 eV
energy without entropy = -23.50817577
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 3.9529: real time 3.9569
HAMIL1: cpu time 6.0258: real time 6.0472
LRDIAG: cpu time 3.5306: real time 3.5329
LRDIIS: cpu time 14.4328: real time 14.4546
LRDIAG: cpu time 3.6421: real time 3.6424
MIXING: cpu time 0.0617: real time 0.0616
--------------------------------------------
LOOP: cpu time 34.9769: real time 35.0282
Broyden mixing:
rms(total) = 0.62752E-01 rms(broyden)= 0.62748E-01
rms(prec ) = 0.71402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1974
1.9980 2.3968
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33623504
-V(xc)+E(xc) XCENC = 1.44144330
PAW double counting = 10.67375531 -10.65911832
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.54638892
---------------------------------------------------
free energy TOTEN = -23.42654368 eV
energy without entropy = -23.42654368
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 4.3018: real time 4.3105
HAMIL1: cpu time 7.6263: real time 7.6399
LRDIAG: cpu time 3.5130: real time 3.5153
LRDIIS: cpu time 14.8697: real time 14.8921
LRDIAG: cpu time 2.8859: real time 2.8881
MIXING: cpu time 0.0374: real time 0.0375
--------------------------------------------
LOOP: cpu time 35.0274: real time 35.0774
Broyden mixing:
rms(total) = 0.91951E-02 rms(broyden)= 0.91930E-02
rms(prec ) = 0.10190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0016
1.4519 2.4392 2.1136
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41188073
-V(xc)+E(xc) XCENC = 1.56738185
PAW double counting = 10.74575757 -10.72899203
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.63155689
---------------------------------------------------
free energy TOTEN = -23.45929022 eV
energy without entropy = -23.45929022
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 3.9849: real time 3.9959
HAMIL1: cpu time 6.5524: real time 6.5627
LRDIAG: cpu time 3.4682: real time 3.4712
LRDIIS: cpu time 15.1113: real time 15.1328
LRDIAG: cpu time 3.8019: real time 3.8122
MIXING: cpu time 0.0773: real time 0.0776
--------------------------------------------
LOOP: cpu time 36.3454: real time 36.4134
Broyden mixing:
rms(total) = 0.37701E-02 rms(broyden)= 0.37692E-02
rms(prec ) = 0.40977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8905
0.9821 2.4463 2.4463 1.6872
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42186579
-V(xc)+E(xc) XCENC = 1.58125687
PAW double counting = 10.53730721 -10.52055905
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64085044
---------------------------------------------------
free energy TOTEN = -23.46471121 eV
energy without entropy = -23.46471121
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 5.7664: real time 5.7871
HAMIL1: cpu time 7.7475: real time 7.7671
LRDIAG: cpu time 4.2967: real time 4.3031
LRDIIS: cpu time 16.0401: real time 16.0767
LRDIAG: cpu time 3.2123: real time 3.2138
MIXING: cpu time 0.0479: real time 0.0479
--------------------------------------------
LOOP: cpu time 39.8370: real time 39.9232
Broyden mixing:
rms(total) = 0.13366E-02 rms(broyden)= 0.13364E-02
rms(prec ) = 0.15362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8904
2.7848 2.4184 1.9793 0.9684 1.3012
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42498466
-V(xc)+E(xc) XCENC = 1.58589037
PAW double counting = 10.41606420 -10.39937473
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64454640
---------------------------------------------------
free energy TOTEN = -23.46695122 eV
energy without entropy = -23.46695122
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 4.0178: real time 4.0221
HAMIL1: cpu time 7.1121: real time 7.1231
LRDIAG: cpu time 4.4181: real time 4.4204
LRDIIS: cpu time 15.3742: real time 15.4065
LRDIAG: cpu time 3.5964: real time 3.5992
MIXING: cpu time 0.0395: real time 0.0396
--------------------------------------------
LOOP: cpu time 37.9203: real time 37.9767
Broyden mixing:
rms(total) = 0.18903E-03 rms(broyden)= 0.18885E-03
rms(prec ) = 0.21628E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7857
2.8710 2.4550 1.9270 1.3871 1.0370 1.0370
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42940881
-V(xc)+E(xc) XCENC = 1.58930028
PAW double counting = 10.36697511 -10.35031339
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64464476
---------------------------------------------------
free energy TOTEN = -23.46809158 eV
energy without entropy = -23.46809158
----------------------------------------- Iteration 3( 9) ---------------------------------------
POT+DIJ: cpu time 4.8044: real time 4.8111
HAMIL1: cpu time 6.7425: real time 6.7548
LRDIAG: cpu time 3.7262: real time 3.7305
LRDIIS: cpu time 15.4732: real time 15.5153
LRDIAG: cpu time 3.3532: real time 3.3574
MIXING: cpu time 0.0462: real time 0.0462
--------------------------------------------
LOOP: cpu time 37.8137: real time 37.8865
Broyden mixing:
rms(total) = 0.95966E-04 rms(broyden)= 0.95949E-04
rms(prec ) = 0.10403E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7992
2.8500 2.4027 2.2063 1.8442 1.2663 1.0808 0.9439
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42906868
-V(xc)+E(xc) XCENC = 1.58928599
PAW double counting = 10.36295487 -10.34629131
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64505225
---------------------------------------------------
free energy TOTEN = -23.46817138 eV
energy without entropy = -23.46817138
----------------------------------------- Iteration 3( 10) ---------------------------------------
POT+DIJ: cpu time 4.8784: real time 4.8835
HAMIL1: cpu time 7.0089: real time 7.0319
LRDIAG: cpu time 3.4096: real time 3.4123
LRDIIS: cpu time 16.6376: real time 16.6602
LRDIAG: cpu time 3.1585: real time 3.1610
MIXING: cpu time 0.0508: real time 0.0509
--------------------------------------------
LOOP: cpu time 37.8453: real time 37.9032
Broyden mixing:
rms(total) = 0.27369E-04 rms(broyden)= 0.27362E-04
rms(prec ) = 0.31961E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8038
2.9578 2.5501 2.3644 2.0196 1.2797 1.2797 0.9897 0.9897
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42921438
-V(xc)+E(xc) XCENC = 1.58934334
PAW double counting = 10.36590695 -10.34923980
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64497386
---------------------------------------------------
free energy TOTEN = -23.46817774 eV
energy without entropy = -23.46817774
----------------------------------------- Iteration 3( 11) ---------------------------------------
POT+DIJ: cpu time 3.9575: real time 3.9622
HAMIL1: cpu time 6.4825: real time 6.4917
LRDIAG: cpu time 3.4986: real time 3.5025
LRDIIS: cpu time 17.0179: real time 17.0426
LRDIAG: cpu time 4.0064: real time 4.0075
MIXING: cpu time 0.0641: real time 0.0641
--------------------------------------------
LOOP: cpu time 38.1513: real time 38.1974
Broyden mixing:
rms(total) = 0.15248E-04 rms(broyden)= 0.15247E-04
rms(prec ) = 0.18466E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7171
2.9417 2.6502 2.4264 1.9742 1.4021 1.2488 1.0594 0.9787 0.7723
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42914178
-V(xc)+E(xc) XCENC = 1.58933213
PAW double counting = 10.36632177 -10.34965348
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64504535
---------------------------------------------------
free energy TOTEN = -23.46818671 eV
energy without entropy = -23.46818671
----------------------------------------- Iteration 3( 12) ---------------------------------------
POT+DIJ: cpu time 4.5308: real time 4.5354
HAMIL1: cpu time 6.6438: real time 6.6497
LRDIAG: cpu time 3.6624: real time 3.6638
LRDIIS: cpu time 18.6554: real time 18.6774
LRDIAG: cpu time 2.8932: real time 2.8947
MIXING: cpu time 0.0532: real time 0.0533
--------------------------------------------
LOOP: cpu time 39.1637: real time 39.2011
Broyden mixing:
rms(total) = 0.44888E-05 rms(broyden)= 0.44881E-05
rms(prec ) = 0.51506E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7311
2.9800 2.6623 2.4551 2.1134 1.8634 1.3128 0.9849 0.9849 0.9770 0.9770
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42916367
-V(xc)+E(xc) XCENC = 1.58933487
PAW double counting = 10.36655636 -10.34988820
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64502453
---------------------------------------------------
free energy TOTEN = -23.46818517 eV
energy without entropy = -23.46818517
----------------------------------------- Iteration 3( 13) ---------------------------------------
POT+DIJ: cpu time 4.0352: real time 4.0400
HAMIL1: cpu time 6.5500: real time 6.5624
LRDIAG: cpu time 3.4714: real time 3.4749
LRDIIS: cpu time 18.7566: real time 18.7846
LRDIAG: cpu time 3.1784: real time 3.1803
MIXING: cpu time 0.0556: real time 0.0558
--------------------------------------------
LOOP: cpu time 38.8262: real time 38.8780
Broyden mixing:
rms(total) = 0.25824E-05 rms(broyden)= 0.25822E-05
rms(prec ) = 0.31847E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6976
3.0353 2.7526 2.4230 2.2917 1.9300 1.2580 1.2580 1.0197 1.0197 0.9608
0.7251
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42917051
-V(xc)+E(xc) XCENC = 1.58933768
PAW double counting = 10.36671425 -10.35004614
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64502083
---------------------------------------------------
free energy TOTEN = -23.46818555 eV
energy without entropy = -23.46818555
----------------------------------------- Iteration 3( 14) ---------------------------------------
POT+DIJ: cpu time 4.3474: real time 4.3524
HAMIL1: cpu time 7.6868: real time 7.6946
LRDIAG: cpu time 3.4332: real time 3.4357
LRDIIS: cpu time 18.5979: real time 18.6230
LRDIAG: cpu time 3.1857: real time 3.1874
MIXING: cpu time 0.0524: real time 0.0525
--------------------------------------------
LOOP: cpu time 40.0623: real time 40.1066
Broyden mixing:
rms(total) = 0.59454E-06 rms(broyden)= 0.59364E-06
rms(prec ) = 0.66604E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6438
3.0248 2.7672 2.4214 2.3024 1.9504 1.2979 1.2979 1.0602 1.0602 0.9423
0.8500 0.7506
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42917121
-V(xc)+E(xc) XCENC = 1.58933700
PAW double counting = 10.36672305 -10.35005503
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64501926
---------------------------------------------------
free energy TOTEN = -23.46818545 eV
energy without entropy = -23.46818545
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.000 -0.000 46.536
dielectric tensor component 3 : 0.000 -0.000 7.304
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0171: real time 0.0172
FORNL : cpu time 5.8381: real time 5.8401
STRESS: cpu time 13.4849: real time 13.5033
FORCOR: cpu time 0.0406: real time 0.0407
OFIELD: cpu time 0.0073: real time 0.0074
FORLOC: cpu time 0.0202: real time 0.0208
FORNL : cpu time 5.8027: real time 5.8212
STRESS: cpu time 13.0365: real time 13.0560
FORCOR: cpu time 0.0454: real time 0.0452
OFIELD: cpu time 0.0052: real time 0.0052
FORNLD: cpu time 770.6523: real time 771.7120
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
43.46397 0.00112 -0.00046 ( 1.94661 0.00001 -0.00000)
0.00117 43.46192 -0.00181 ( 0.00001 1.94658 -0.00000)
-0.00048 -0.00184-81.60534 ( -0.00000 -0.00000 -3.82881)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.52129 0.00001 -0.00001
0.00001 0.52126 -0.00002
-0.00001 -0.00002 -0.97874
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.56402 0.89144 2.52649 -0.00004 0.00009 2.62957 ( 0.21283 4.00000)
1.56402 4.45721 7.58139 0.00005 0.00003 2.62967 ( 0.21283 4.00000)
0.02000 0.00000 10.10826 -0.00003 -0.00004 2.90858 ( 0.21277 4.00000)
0.02000 0.00000 5.05336 -0.00003 0.00002 2.90859 ( 0.21277 4.00000)
0.02000 3.56576 2.52649 0.00003 0.00007 2.62959 ( 0.21283 4.00000)
0.02000 1.78289 7.58139 0.00005 0.00013 2.62960 ( 0.21283 4.00000)
1.56402 2.67433 10.10826 0.00004 0.00005 2.90866 ( 0.21277 4.00000)
1.56402 2.67433 5.05336 -0.00001 0.00009 2.90858 ( 0.21277 4.00000)
1.56402 6.24009 2.52649 0.00000 -0.00008 2.62957 ( 0.21283 4.00000)
1.56402 9.80586 7.58139 -0.00006 -0.00004 2.62953 ( 0.21283 4.00000)
0.02000 5.34865 10.10826 0.00005 0.00001 2.90872 ( 0.21277 4.00000)
0.02000 5.34865 5.05336 0.00006 0.00002 2.90854 ( 0.21277 4.00000)
0.02000 8.91441 2.52649 -0.00000 0.00002 2.62961 ( 0.21283 4.00000)
0.02000 7.13154 7.58139 0.00003 -0.00006 2.62960 ( 0.21283 4.00000)
1.56402 8.02298 10.10826 0.00008 -0.00000 2.90858 ( 0.21277 4.00000)
1.56402 8.02298 5.05336 0.00006 0.00003 2.90868 ( 0.21277 4.00000)
4.65207 0.89144 2.52649 -0.00003 0.00002 2.62963 ( 0.21283 4.00000)
4.65207 4.45721 7.58139 0.00004 -0.00003 2.62960 ( 0.21283 4.00000)
3.10805 0.00000 10.10826 0.00010 -0.00003 2.90853 ( 0.21277 4.00000)
3.10805 0.00000 5.05336 0.00001 0.00006 2.90856 ( 0.21277 4.00000)
3.10805 3.56576 2.52649 0.00001 0.00006 2.62966 ( 0.21283 4.00000)
3.10805 1.78289 7.58139 0.00001 0.00012 2.62963 ( 0.21283 4.00000)
4.65207 2.67433 10.10826 -0.00003 -0.00002 2.90860 ( 0.21277 4.00000)
4.65207 2.67433 5.05336 -0.00011 -0.00001 2.90858 ( 0.21277 4.00000)
4.65207 6.24009 2.52649 0.00000 -0.00010 2.62964 ( 0.21283 4.00000)
4.65207 9.80586 7.58139 0.00004 -0.00001 2.62952 ( 0.21283 4.00000)
3.10805 5.34865 10.10826 -0.00014 -0.00004 2.90867 ( 0.21277 4.00000)
3.10805 5.34865 5.05336 0.00005 0.00001 2.90860 ( 0.21277 4.00000)
3.10805 8.91441 2.52649 -0.00003 -0.00002 2.62965 ( 0.21283 4.00000)
3.10805 7.13154 7.58139 -0.00007 -0.00004 2.62957 ( 0.21283 4.00000)
4.65207 8.02298 10.10826 -0.00003 -0.00006 2.90854 ( 0.21277 4.00000)
4.65207 8.02298 5.05336 -0.00002 0.00003 2.90859 ( 0.21277 4.00000)
7.74012 0.89144 2.52649 -0.00002 0.00005 2.62966 ( 0.21283 4.00000)
7.74012 4.45721 7.58139 -0.00003 -0.00000 2.62963 ( 0.21283 4.00000)
6.19610 0.00000 10.10826 0.00001 0.00003 2.90860 ( 0.21277 4.00000)
6.19610 0.00000 5.05336 0.00005 0.00009 2.90858 ( 0.21277 4.00000)
6.19610 3.56576 2.52649 0.00007 0.00010 2.62958 ( 0.21283 4.00000)
6.19610 1.78289 7.58139 -0.00002 0.00002 2.62963 ( 0.21283 4.00000)
7.74012 2.67433 10.10826 0.00005 -0.00006 2.90860 ( 0.21277 4.00000)
7.74012 2.67433 5.05336 -0.00011 0.00004 2.90854 ( 0.21277 4.00000)
7.74012 6.24009 2.52649 -0.00005 -0.00014 2.62960 ( 0.21283 4.00000)
7.74012 9.80586 7.58139 0.00001 -0.00003 2.62948 ( 0.21283 4.00000)
6.19610 5.34865 10.10826 -0.00005 -0.00003 2.90876 ( 0.21277 4.00000)
6.19610 5.34865 5.05336 0.00005 -0.00000 2.90853 ( 0.21277 4.00000)
6.19610 8.91441 2.52649 -0.00001 -0.00001 2.62963 ( 0.21283 4.00000)
6.19610 7.13154 7.58139 -0.00003 -0.00002 2.62960 ( 0.21283 4.00000)
7.74012 8.02298 10.10826 -0.00000 -0.00002 2.90850 ( 0.21277 4.00000)
7.74012 8.02298 5.05336 -0.00007 0.00003 2.90861 ( 0.21277 4.00000)
10.82817 0.89144 2.52649 0.00004 0.00004 2.62957 ( 0.21283 4.00000)
10.82817 4.45721 7.58139 -0.00002 0.00000 2.62957 ( 0.21283 4.00000)
9.28415 0.00000 10.10826 -0.00002 -0.00006 2.90860 ( 0.21277 4.00000)
9.28415 0.00000 5.05336 -0.00005 0.00005 2.90856 ( 0.21277 4.00000)
9.28415 3.56576 2.52649 -0.00003 0.00007 2.62965 ( 0.21283 4.00000)
9.28415 1.78289 7.58139 -0.00008 -0.00002 2.62960 ( 0.21283 4.00000)
10.82817 2.67433 10.10826 0.00008 0.00004 2.90864 ( 0.21277 4.00000)
10.82817 2.67433 5.05336 -0.00005 0.00007 2.90863 ( 0.21277 4.00000)
10.82817 6.24009 2.52649 -0.00002 -0.00007 2.62964 ( 0.21283 4.00000)
10.82817 9.80586 7.58139 -0.00003 -0.00005 2.62958 ( 0.21283 4.00000)
9.28415 5.34865 10.10826 -0.00002 0.00002 2.90869 ( 0.21277 4.00000)
9.28415 5.34865 5.05336 0.00005 0.00001 2.90857 ( 0.21277 4.00000)
9.28415 8.91441 2.52649 -0.00001 -0.00004 2.62967 ( 0.21283 4.00000)
9.28415 7.13154 7.58139 -0.00002 0.00000 2.62961 ( 0.21283 4.00000)
10.82817 8.02298 10.10826 -0.00003 -0.00003 2.90856 ( 0.21277 4.00000)
10.82817 8.02298 5.05336 -0.00001 0.00000 2.90858 ( 0.21277 4.00000)
1.56402 0.89144 4.42750 -0.00018 -0.00019 -2.73192 ( -0.08974 4.00000)
1.56402 4.45721 9.48240 0.00007 -0.00004 -2.73181 ( -0.08974 4.00000)
0.01999 0.00000 1.89353 0.00002 -0.00007 -2.80314 ( -0.08957 4.00000)
0.01999 0.00000 6.94843 -0.00001 -0.00002 -2.80295 ( -0.08957 4.00000)
0.02000 3.56576 4.42750 0.00007 -0.00003 -2.73201 ( -0.08974 4.00000)
0.02000 1.78289 9.48240 0.00003 0.00012 -2.73176 ( -0.08974 4.00000)
1.56402 2.67433 1.89353 -0.00000 0.00004 -2.80280 ( -0.08957 4.00000)
1.56402 2.67433 6.94843 -0.00007 0.00015 -2.80294 ( -0.08957 4.00000)
1.56402 6.24009 4.42750 -0.00017 -0.00001 -2.73202 ( -0.08974 4.00000)
1.56402 9.80586 9.48240 0.00008 -0.00012 -2.73188 ( -0.08974 4.00000)
0.01999 5.34865 1.89353 -0.00007 0.00001 -2.80304 ( -0.08957 4.00000)
0.01999 5.34865 6.94843 0.00002 0.00019 -2.80305 ( -0.08957 4.00000)
0.02000 8.91441 4.42750 -0.00009 0.00007 -2.73188 ( -0.08974 4.00000)
0.02000 7.13154 9.48240 0.00003 0.00000 -2.73191 ( -0.08974 4.00000)
1.56402 8.02298 1.89353 0.00015 0.00002 -2.80312 ( -0.08957 4.00000)
1.56402 8.02298 6.94843 0.00019 -0.00006 -2.80309 ( -0.08957 4.00000)
4.65207 0.89144 4.42750 -0.00006 -0.00012 -2.73185 ( -0.08974 4.00000)
4.65207 4.45721 9.48240 0.00010 -0.00007 -2.73193 ( -0.08974 4.00000)
3.10805 0.00000 1.89353 0.00011 -0.00001 -2.80301 ( -0.08957 4.00000)
3.10805 0.00000 6.94843 -0.00006 0.00005 -2.80308 ( -0.08957 4.00000)
3.10805 3.56576 4.42750 0.00025 -0.00004 -2.73195 ( -0.08974 4.00000)
3.10805 1.78289 9.48240 0.00003 0.00010 -2.73194 ( -0.08974 4.00000)
4.65207 2.67433 1.89353 -0.00013 -0.00003 -2.80288 ( -0.08957 4.00000)
4.65207 2.67433 6.94843 -0.00007 0.00013 -2.80307 ( -0.08957 4.00000)
4.65207 6.24009 4.42750 -0.00016 -0.00007 -2.73188 ( -0.08974 4.00000)
4.65207 9.80586 9.48240 -0.00002 0.00007 -2.73200 ( -0.08974 4.00000)
3.10805 5.34865 1.89353 -0.00008 -0.00012 -2.80318 ( -0.08957 4.00000)
3.10805 5.34865 6.94843 -0.00014 0.00006 -2.80294 ( -0.08957 4.00000)
3.10805 8.91441 4.42750 -0.00005 -0.00008 -2.73197 ( -0.08974 4.00000)
3.10805 7.13154 9.48240 -0.00008 0.00015 -2.73192 ( -0.08974 4.00000)
4.65207 8.02298 1.89353 0.00007 -0.00002 -2.80313 ( -0.08957 4.00000)
4.65207 8.02298 6.94843 0.00008 0.00006 -2.80314 ( -0.08957 4.00000)
7.74012 0.89144 4.42750 -0.00008 -0.00011 -2.73192 ( -0.08974 4.00000)
7.74012 4.45721 9.48240 0.00005 0.00003 -2.73186 ( -0.08974 4.00000)
6.19610 0.00000 1.89353 0.00003 0.00001 -2.80316 ( -0.08957 4.00000)
6.19610 0.00000 6.94843 -0.00001 0.00008 -2.80310 ( -0.08957 4.00000)
6.19610 3.56576 4.42750 0.00018 0.00004 -2.73200 ( -0.08974 4.00000)
6.19610 1.78289 9.48240 -0.00004 -0.00010 -2.73188 ( -0.08974 4.00000)
7.74012 2.67433 1.89353 0.00003 0.00007 -2.80282 ( -0.08957 4.00000)
7.74012 2.67433 6.94843 -0.00016 0.00007 -2.80303 ( -0.08957 4.00000)
7.74012 6.24009 4.42750 -0.00015 -0.00015 -2.73208 ( -0.08974 4.00000)
7.74012 9.80586 9.48240 0.00012 -0.00002 -2.73190 ( -0.08974 4.00000)
6.19610 5.34865 1.89353 -0.00015 -0.00006 -2.80300 ( -0.08957 4.00000)
6.19610 5.34865 6.94843 -0.00005 -0.00002 -2.80298 ( -0.08957 4.00000)
6.19610 8.91441 4.42750 0.00008 -0.00003 -2.73201 ( -0.08974 4.00000)
6.19610 7.13154 9.48240 0.00000 0.00003 -2.73200 ( -0.08974 4.00000)
7.74012 8.02298 1.89353 0.00002 0.00008 -2.80293 ( -0.08957 4.00000)
7.74012 8.02298 6.94843 -0.00013 -0.00003 -2.80298 ( -0.08957 4.00000)
10.82817 0.89144 4.42750 0.00001 -0.00021 -2.73193 ( -0.08974 4.00000)
10.82817 4.45721 9.48240 0.00003 -0.00005 -2.73194 ( -0.08974 4.00000)
9.28415 0.00000 1.89353 0.00004 -0.00005 -2.80325 ( -0.08957 4.00000)
9.28415 0.00000 6.94843 -0.00005 0.00007 -2.80299 ( -0.08957 4.00000)
9.28415 3.56576 4.42750 0.00004 -0.00006 -2.73189 ( -0.08974 4.00000)
9.28415 1.78289 9.48240 -0.00008 0.00005 -2.73187 ( -0.08974 4.00000)
10.82817 2.67433 1.89353 -0.00002 0.00011 -2.80277 ( -0.08957 4.00000)
10.82817 2.67433 6.94843 -0.00003 0.00019 -2.80317 ( -0.08957 4.00000)
10.82817 6.24009 4.42750 -0.00013 0.00010 -2.73209 ( -0.08974 4.00000)
10.82817 9.80586 9.48240 0.00003 0.00002 -2.73211 ( -0.08974 4.00000)
9.28415 5.34865 1.89353 0.00001 -0.00008 -2.80308 ( -0.08957 4.00000)
9.28415 5.34865 6.94843 -0.00000 0.00007 -2.80289 ( -0.08957 4.00000)
9.28415 8.91441 4.42750 -0.00009 0.00012 -2.73178 ( -0.08974 4.00000)
9.28415 7.13154 9.48240 0.00001 -0.00002 -2.73192 ( -0.08974 4.00000)
10.82817 8.02298 1.89353 -0.00010 -0.00004 -2.80300 ( -0.08957 4.00000)
10.82817 8.02298 6.94843 -0.00016 0.00012 -2.80316 ( -0.08957 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00121 0.00075 0.10384
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.006331 0.000007 0.000016
0.000002 7.002539 -0.000019
0.000017 -0.000003 7.303612
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.006331 0.000007 0.000016
0.000002 7.002539 -0.000019
0.000017 -0.000003 7.303612
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00060 0.00054 -0.00053 0.00025 -0.00031 48.55990
y 0.00112 -0.00009 -0.00038 -0.00037 48.55609 -0.00030
z 43.46397 43.46192 -81.60534 0.00117 -0.00184 -0.00046
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.58241
y 0.00001 -0.00000 -0.00000 -0.00000 0.58236 -0.00000
z 0.52129 0.52126 -0.97874 0.00001 -0.00002 -0.00001
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 2.66912 0.00003 -0.00002
2 0.00001 2.66896 0.00001
3 -0.00003 0.00008 2.62876
ion 2
1 2.66915 -0.00001 0.00000
2 0.00004 2.66894 -0.00002
3 0.00006 0.00003 2.62886
ion 3
1 2.67680 0.00006 0.00002
2 0.00001 2.67662 -0.00002
3 -0.00002 -0.00005 2.90777
ion 4
1 2.67678 0.00000 -0.00001
2 0.00004 2.67668 -0.00003
3 -0.00002 0.00001 2.90778
ion 5
1 2.66918 0.00001 0.00006
2 0.00002 2.66893 0.00001
3 0.00004 0.00006 2.62878
ion 6
1 2.66906 -0.00002 0.00002
2 0.00007 2.66901 0.00002
3 0.00006 0.00012 2.62879
ion 7
1 2.67679 -0.00009 0.00002
2 -0.00001 2.67657 -0.00004
3 0.00005 0.00005 2.90785
ion 8
1 2.67678 -0.00004 -0.00004
2 0.00002 2.67658 0.00004
3 -0.00000 0.00009 2.90777
ion 9
1 2.66906 0.00002 -0.00001
2 -0.00000 2.66897 -0.00000
3 0.00001 -0.00009 2.62876
ion 10
1 2.66912 -0.00001 0.00000
2 0.00001 2.66898 -0.00001
3 -0.00005 -0.00005 2.62872
ion 11
1 2.67673 0.00002 0.00001
2 0.00001 2.67659 -0.00001
3 0.00006 0.00001 2.90791
ion 12
1 2.67685 0.00004 0.00001
2 0.00000 2.67662 0.00001
3 0.00007 0.00001 2.90773
ion 13
1 2.66913 0.00004 0.00003
2 -0.00001 2.66895 -0.00004
3 0.00001 0.00002 2.62880
ion 14
1 2.66906 -0.00002 -0.00003
2 -0.00001 2.66892 -0.00001
3 0.00004 -0.00006 2.62879
ion 15
1 2.67684 -0.00005 0.00000
2 -0.00004 2.67657 -0.00002
3 0.00009 -0.00001 2.90777
ion 16
1 2.67673 0.00000 0.00002
2 0.00003 2.67658 -0.00001
3 0.00007 0.00002 2.90787
ion 17
1 2.66909 -0.00003 0.00005
2 0.00001 2.66893 -0.00001
3 -0.00002 0.00001 2.62882
ion 18
1 2.66914 -0.00003 0.00002
2 -0.00001 2.66898 0.00001
3 0.00005 -0.00003 2.62879
ion 19
1 2.67679 0.00001 0.00001
2 0.00004 2.67662 -0.00000
3 0.00011 -0.00003 2.90772
ion 20
1 2.67683 0.00004 -0.00000
2 0.00005 2.67661 -0.00001
3 0.00002 0.00006 2.90774
ion 21
1 2.66911 0.00003 0.00002
2 -0.00001 2.66890 0.00003
3 0.00002 0.00006 2.62885
ion 22
1 2.66912 -0.00004 -0.00002
2 -0.00000 2.66891 -0.00002
3 0.00002 0.00011 2.62881
ion 23
1 2.67681 -0.00004 -0.00004
2 -0.00002 2.67661 -0.00008
3 -0.00002 -0.00003 2.90779
ion 24
1 2.67672 -0.00003 -0.00001
2 0.00001 2.67664 0.00001
3 -0.00010 -0.00002 2.90777
ion 25
1 2.66911 -0.00002 -0.00004
2 0.00001 2.66893 0.00004
3 0.00001 -0.00010 2.62882
ion 26
1 2.66903 0.00000 0.00004
2 -0.00007 2.66899 0.00003
3 0.00005 -0.00001 2.62871
ion 27
1 2.67678 0.00002 0.00001
2 -0.00003 2.67658 -0.00001
3 -0.00013 -0.00004 2.90786
ion 28
1 2.67676 0.00003 0.00003
2 -0.00002 2.67661 -0.00001
3 0.00006 0.00001 2.90779
ion 29
1 2.66912 0.00003 -0.00001
2 0.00008 2.66896 0.00003
3 -0.00002 -0.00002 2.62883
ion 30
1 2.66907 -0.00004 0.00004
2 0.00002 2.66896 -0.00000
3 -0.00006 -0.00005 2.62876
ion 31
1 2.67674 0.00004 0.00003
2 0.00001 2.67663 -0.00003
3 -0.00002 -0.00006 2.90773
ion 32
1 2.67682 0.00001 0.00000
2 -0.00002 2.67662 -0.00003
3 -0.00001 0.00003 2.90778
ion 33
1 2.66908 -0.00003 0.00004
2 0.00000 2.66895 -0.00006
3 -0.00001 0.00004 2.62885
ion 34
1 2.66919 -0.00002 0.00004
2 -0.00006 2.66893 0.00008
3 -0.00002 -0.00001 2.62881
ion 35
1 2.67679 -0.00010 -0.00000
2 -0.00002 2.67659 0.00001
3 0.00002 0.00003 2.90779
ion 36
1 2.67667 -0.00004 -0.00003
2 -0.00001 2.67661 -0.00004
3 0.00006 0.00009 2.90777
ion 37
1 2.66912 0.00005 0.00003
2 0.00000 2.66895 0.00001
3 0.00008 0.00009 2.62876
ion 38
1 2.66918 -0.00003 -0.00008
2 0.00002 2.66898 0.00001
3 -0.00001 0.00001 2.62882
ion 39
1 2.67685 -0.00001 0.00002
2 0.00002 2.67666 -0.00001
3 0.00006 -0.00007 2.90779
ion 40
1 2.67680 -0.00004 0.00000
2 -0.00001 2.67664 0.00003
3 -0.00010 0.00004 2.90772
ion 41
1 2.66908 -0.00000 -0.00001
2 -0.00001 2.66890 -0.00000
3 -0.00004 -0.00015 2.62879
ion 42
1 2.66907 -0.00005 0.00002
2 -0.00002 2.66895 0.00002
3 0.00002 -0.00003 2.62867
ion 43
1 2.67677 -0.00004 0.00005
2 0.00005 2.67653 -0.00004
3 -0.00004 -0.00004 2.90794
ion 44
1 2.67684 0.00000 0.00007
2 -0.00007 2.67664 -0.00003
3 0.00006 -0.00001 2.90772
ion 45
1 2.66914 0.00001 0.00006
2 -0.00001 2.66897 0.00005
3 0.00000 -0.00001 2.62882
ion 46
1 2.66915 0.00001 0.00002
2 0.00003 2.66892 -0.00001
3 -0.00002 -0.00003 2.62879
ion 47
1 2.67677 -0.00002 0.00000
2 -0.00000 2.67660 -0.00002
3 0.00001 -0.00003 2.90769
ion 48
1 2.67676 0.00005 -0.00001
2 0.00002 2.67662 -0.00004
3 -0.00006 0.00002 2.90780
ion 49
1 2.66910 -0.00000 -0.00000
2 -0.00002 2.66896 -0.00005
3 0.00005 0.00004 2.62876
ion 50
1 2.66916 -0.00007 0.00005
2 0.00001 2.66888 0.00003
3 -0.00001 -0.00000 2.62876
ion 51
1 2.67678 0.00000 0.00008
2 0.00000 2.67660 -0.00001
3 -0.00001 -0.00006 2.90778
ion 52
1 2.67680 -0.00003 0.00003
2 0.00008 2.67661 0.00002
3 -0.00004 0.00005 2.90775
ion 53
1 2.66920 0.00004 0.00005
2 -0.00004 2.66895 0.00001
3 -0.00003 0.00006 2.62884
ion 54
1 2.66913 0.00002 -0.00006
2 -0.00003 2.66898 0.00005
3 -0.00007 -0.00002 2.62879
ion 55
1 2.67683 -0.00005 -0.00003
2 -0.00000 2.67662 -0.00001
3 0.00009 0.00003 2.90783
ion 56
1 2.67676 -0.00002 -0.00000
2 0.00006 2.67658 0.00005
3 -0.00004 0.00006 2.90782
ion 57
1 2.66911 -0.00002 -0.00001
2 0.00004 2.66897 0.00004
3 -0.00001 -0.00008 2.62883
ion 58
1 2.66906 -0.00002 -0.00006
2 -0.00001 2.66896 0.00003
3 -0.00002 -0.00006 2.62877
ion 59
1 2.67677 -0.00004 0.00002
2 -0.00004 2.67657 -0.00003
3 -0.00001 0.00001 2.90788
ion 60
1 2.67679 0.00004 0.00004
2 -0.00003 2.67668 -0.00010
3 0.00005 -0.00000 2.90775
ion 61
1 2.66916 0.00001 0.00004
2 0.00003 2.66897 0.00002
3 0.00000 -0.00005 2.62886
ion 62
1 2.66913 -0.00000 -0.00002
2 0.00003 2.66899 -0.00002
3 -0.00001 -0.00000 2.62880
ion 63
1 2.67676 -0.00003 -0.00001
2 -0.00005 2.67663 -0.00002
3 -0.00002 -0.00004 2.90775
ion 64
1 2.67680 -0.00000 0.00003
2 0.00002 2.67656 -0.00001
3 -0.00000 -0.00000 2.90777
ion 65
1 -2.69529 0.00009 -0.00005
2 0.00002 -2.69526 0.00010
3 -0.00017 -0.00020 -2.73273
ion 66
1 -2.69540 -0.00003 -0.00009
2 0.00004 -2.69525 0.00004
3 0.00008 -0.00004 -2.73262
ion 67
1 -2.65048 0.00003 -0.00002
2 0.00001 -2.65035 -0.00007
3 0.00003 -0.00007 -2.80395
ion 68
1 -2.65062 0.00006 0.00000
2 -0.00000 -2.65033 -0.00001
3 -0.00001 -0.00003 -2.80376
ion 69
1 -2.69525 -0.00002 -0.00006
2 0.00008 -2.69532 0.00001
3 0.00008 -0.00003 -2.73282
ion 70
1 -2.69545 -0.00002 0.00004
2 0.00003 -2.69507 0.00007
3 0.00004 0.00011 -2.73257
ion 71
1 -2.65053 -0.00004 0.00006
2 0.00003 -2.65033 -0.00003
3 0.00001 0.00004 -2.80361
ion 72
1 -2.65033 -0.00004 -0.00004
2 -0.00011 -2.65039 0.00011
3 -0.00007 0.00014 -2.80375
ion 73
1 -2.69546 -0.00008 0.00008
2 0.00013 -2.69522 0.00003
3 -0.00016 -0.00002 -2.73283
ion 74
1 -2.69543 -0.00003 -0.00001
2 0.00001 -2.69515 -0.00010
3 0.00008 -0.00013 -2.73269
ion 75
1 -2.65055 -0.00001 -0.00003
2 0.00003 -2.65032 0.00005
3 -0.00006 0.00000 -2.80385
ion 76
1 -2.65038 -0.00002 0.00002
2 0.00000 -2.65032 0.00002
3 0.00003 0.00018 -2.80386
ion 77
1 -2.69531 0.00006 0.00002
2 -0.00004 -2.69524 -0.00001
3 -0.00008 0.00006 -2.73269
ion 78
1 -2.69555 -0.00002 -0.00006
2 0.00001 -2.69532 0.00010
3 0.00004 -0.00000 -2.73272
ion 79
1 -2.65050 -0.00016 -0.00003
2 -0.00013 -2.65031 -0.00001
3 0.00016 0.00002 -2.80393
ion 80
1 -2.65065 0.00003 -0.00008
2 -0.00006 -2.65043 -0.00002
3 0.00020 -0.00006 -2.80390
ion 81
1 -2.69535 -0.00005 -0.00000
2 -0.00001 -2.69534 0.00002
3 -0.00005 -0.00012 -2.73266
ion 82
1 -2.69535 -0.00001 -0.00000
2 -0.00006 -2.69519 0.00004
3 0.00011 -0.00007 -2.73274
ion 83
1 -2.65057 0.00001 -0.00007
2 0.00001 -2.65030 -0.00000
3 0.00012 -0.00002 -2.80382
ion 84
1 -2.65060 -0.00004 -0.00006
2 0.00007 -2.65029 0.00003
3 -0.00005 0.00005 -2.80389
ion 85
1 -2.69524 -0.00006 0.00004
2 0.00006 -2.69535 -0.00002
3 0.00026 -0.00005 -2.73276
ion 86
1 -2.69551 -0.00001 -0.00002
2 -0.00001 -2.69523 -0.00003
3 0.00004 0.00009 -2.73275
ion 87
1 -2.65052 0.00000 0.00012
2 -0.00008 -2.65034 0.00002
3 -0.00012 -0.00004 -2.80369
ion 88
1 -2.65028 -0.00000 0.00001
2 0.00001 -2.65026 -0.00002
3 -0.00006 0.00012 -2.80388
ion 89
1 -2.69554 0.00007 -0.00006
2 0.00010 -2.69527 0.00001
3 -0.00015 -0.00008 -2.73269
ion 90
1 -2.69547 0.00001 0.00010
2 -0.00002 -2.69521 -0.00002
3 -0.00001 0.00007 -2.73282
ion 91
1 -2.65047 -0.00007 -0.00004
2 -0.00001 -2.65021 0.00000
3 -0.00007 -0.00013 -2.80399
ion 92
1 -2.65041 0.00005 -0.00004
2 -0.00000 -2.65043 -0.00002
3 -0.00013 0.00006 -2.80376
ion 93
1 -2.69533 0.00007 -0.00006
2 0.00005 -2.69524 0.00002
3 -0.00004 -0.00008 -2.73278
ion 94
1 -2.69555 -0.00004 0.00007
2 -0.00005 -2.69525 -0.00005
3 -0.00007 0.00014 -2.73273
ion 95
1 -2.65050 -0.00007 0.00000
2 -0.00005 -2.65029 0.00004
3 0.00008 -0.00002 -2.80394
ion 96
1 -2.65064 0.00004 -0.00001
2 -0.00010 -2.65033 0.00004
3 0.00009 0.00005 -2.80395
ion 97
1 -2.69537 0.00011 0.00007
2 -0.00002 -2.69524 -0.00007
3 -0.00007 -0.00011 -2.73273
ion 98
1 -2.69538 -0.00002 0.00002
2 -0.00006 -2.69526 0.00006
3 0.00006 0.00003 -2.73267
ion 99
1 -2.65050 0.00001 0.00001
2 -0.00001 -2.65029 -0.00004
3 0.00004 0.00001 -2.80397
ion 100
1 -2.65071 0.00009 0.00009
2 0.00006 -2.65035 0.00001
3 0.00000 0.00007 -2.80391
ion 101
1 -2.69526 0.00005 -0.00003
2 0.00016 -2.69524 -0.00010
3 0.00019 0.00004 -2.73281
ion 102
1 -2.69542 0.00003 -0.00005
2 -0.00005 -2.69509 -0.00008
3 -0.00003 -0.00011 -2.73269
ion 103
1 -2.65050 0.00006 0.00003
2 -0.00002 -2.65026 -0.00006
3 0.00004 0.00006 -2.80363
ion 104
1 -2.65016 -0.00009 -0.00010
2 -0.00006 -2.65033 -0.00000
3 -0.00015 0.00007 -2.80384
ion 105
1 -2.69545 0.00003 0.00006
2 -0.00001 -2.69522 -0.00002
3 -0.00014 -0.00016 -2.73289
ion 106
1 -2.69551 -0.00004 -0.00000
2 0.00000 -2.69517 0.00000
3 0.00013 -0.00003 -2.73271
ion 107
1 -2.65055 -0.00002 -0.00008
2 -0.00004 -2.65035 -0.00001
3 -0.00014 -0.00007 -2.80381
ion 108
1 -2.65043 -0.00003 0.00004
2 -0.00008 -2.65036 0.00004
3 -0.00004 -0.00003 -2.80379
ion 109
1 -2.69525 0.00010 0.00003
2 0.00004 -2.69521 0.00004
3 0.00009 -0.00003 -2.73282
ion 110
1 -2.69542 0.00003 -0.00009
2 0.00002 -2.69522 -0.00001
3 0.00001 0.00003 -2.73281
ion 111
1 -2.65056 -0.00011 -0.00006
2 -0.00003 -2.65035 -0.00002
3 0.00003 0.00007 -2.80374
ion 112
1 -2.65059 0.00012 -0.00011
2 -0.00001 -2.65035 -0.00008
3 -0.00012 -0.00004 -2.80379
ion 113
1 -2.69537 -0.00000 0.00014
2 -0.00001 -2.69525 0.00007
3 0.00002 -0.00022 -2.73274
ion 114
1 -2.69539 -0.00011 0.00003
2 -0.00006 -2.69522 0.00010
3 0.00004 -0.00006 -2.73276
ion 115
1 -2.65058 -0.00001 0.00003
2 0.00003 -2.65030 -0.00004
3 0.00005 -0.00005 -2.80406
ion 116
1 -2.65057 0.00004 -0.00001
2 -0.00003 -2.65027 0.00005
3 -0.00004 0.00007 -2.80380
ion 117
1 -2.69515 0.00005 -0.00015
2 0.00012 -2.69531 -0.00008
3 0.00005 -0.00007 -2.73270
ion 118
1 -2.69541 0.00014 0.00005
2 -0.00003 -2.69512 -0.00008
3 -0.00007 0.00005 -2.73268
ion 119
1 -2.65056 -0.00013 0.00001
2 -0.00004 -2.65048 -0.00003
3 -0.00001 0.00010 -2.80358
ion 120
1 -2.65037 0.00009 -0.00006
2 -0.00002 -2.65034 -0.00002
3 -0.00002 0.00019 -2.80398
ion 121
1 -2.69544 0.00012 0.00006
2 -0.00002 -2.69510 0.00000
3 -0.00012 0.00009 -2.73290
ion 122
1 -2.69551 0.00002 0.00001
2 0.00003 -2.69527 -0.00006
3 0.00004 0.00001 -2.73292
ion 123
1 -2.65053 0.00001 -0.00005
2 -0.00002 -2.65033 -0.00003
3 0.00002 -0.00008 -2.80390
ion 124
1 -2.65050 0.00015 0.00006
2 0.00003 -2.65041 0.00013
3 0.00001 0.00006 -2.80370
ion 125
1 -2.69533 0.00011 -0.00015
2 0.00004 -2.69527 0.00008
3 -0.00008 0.00012 -2.73259
ion 126
1 -2.69546 0.00000 -0.00009
2 -0.00005 -2.69509 0.00005
3 0.00002 -0.00002 -2.73273
ion 127
1 -2.65042 0.00002 0.00003
2 0.00001 -2.65025 0.00010
3 -0.00009 -0.00004 -2.80381
ion 128
1 -2.65064 -0.00002 -0.00003
2 0.00003 -2.65046 -0.00002
3 -0.00015 0.00011 -2.80397
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 10946.3669: real time 10963.6683
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): 10990.198
User time (sec): 10849.900
System time (sec): 140.298
Elapsed time (sec): 11008.518
Maximum memory used (kb): 11814512.
Average memory used (kb): N/A
Minor page faults: 24403488
Major page faults: 0
Voluntary context switches: 206002
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