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ufo/test/raman-extract/job/0/OUTCAR
chn d584951fd7 fix raman, add test
2024-12-04 15:21:09 +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 18:23:00
running 1 mpi-ranks, with 1 threads/rank, on 1 nodes
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
OpenACC runtime initialized ... 1 GPUs detected
--------------------------------------------------------------------------------------------------------
INCAR:
LWAVE = F
LCHARG = F
LELF = F
LEPSILON = T
LCALCEPS = F
PREC = Accurate
EDIFF = 1E-9
ISIF = 3
IBRION = -1
ISMEAR = 0
VOSKOWN = 1
ISYM = 0
LREAL = F
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
VRHFIN =Si: s2p2
LEXCH = PE
EATOM = 103.0669 eV, 7.5752 Ry
TITEL = PAW_PBE Si 05Jan2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 28.085; ZVAL = 4.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A)
ENMAX = 245.345; ENMIN = 184.009 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 322.069
DEXC = 0.000
RMAX = 1.950 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.993 radius for radial grids
RDEPT = 1.837 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -1785.8828 2.0000
2 0 0.50 -139.4969 2.0000
2 1 1.50 -95.5546 6.0000
3 0 0.50 -10.8127 2.0000
3 1 0.50 -4.0811 2.0000
3 2 1.50 -4.0817 0.0000
Description
l E TYP RCUT TYP RCUT
0 -10.8127223 23 1.900
0 -7.6451159 23 1.900
1 -4.0811372 23 1.900
1 2.4879257 23 1.900
2 -4.0817478 7 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
VRHFIN =C: s2p2
LEXCH = PE
EATOM = 147.1560 eV, 10.8157 Ry
TITEL = PAW_PBE C 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 12.011; ZVAL = 4.000 mass and valenz
RCORE = 1.500 outmost cutoff radius
RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 644.873
DEXC = 0.000
RMAX = 1.529 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.501 radius for radial grids
RDEPT = 1.300 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -273.3789 2.0000
2 0 0.50 -13.7508 2.0000
2 1 0.50 -5.2854 2.0000
3 2 1.50 -5.4423 0.0000
Description
l E TYP RCUT TYP RCUT
0 -13.7508458 23 1.200
0 -8.2022199 23 1.200
1 -5.2854383 23 1.500
1 34.0145650 23 1.500
2 -5.4423304 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: some random comment to make VASP happy
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
VTST: version 4.1, (05/19/21)
CHAIN: initializing optimizer
OPT: Using VASP Dynamics algorithm
CHAIN: Read ICHAIN 0
POSCAR: some random comment to make VASP happy
positions in direct lattice
No initial velocities read in
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.081 0.250- 83 1.89 67 1.89 71 1.89 65 1.90 29 3.09 13 3.09 21 3.09 5 3.09
17 3.09 49 3.09 8 3.09 20 3.09 4 3.09 7 3.09 19 3.09 3 3.09
2 0.125 0.415 0.750- 72 1.89 92 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 27 3.09 11 3.09 7 3.09 28 3.09 12 3.09 8 3.09
3 1.000 0.998 1.000- 122 1.89 74 1.89 70 1.89 67 1.90 55 3.09 63 3.09 7 3.09 15 3.09
51 3.09 19 3.09 58 3.09 10 3.09 6 3.09 13 3.09 49 3.09 1 3.09
4 1.000 0.998 0.500- 77 1.89 113 1.89 65 1.89 68 1.90 64 3.09 16 3.09 56 3.09 8 3.09
52 3.09 20 3.09 13 3.09 49 3.09 1 3.09 58 3.09 10 3.09 6 3.09
5 1.000 0.331 0.250- 119 1.89 71 1.89 75 1.89 69 1.90 57 3.09 9 3.09 49 3.09 1 3.09
53 3.09 21 3.09 12 3.09 56 3.09 8 3.09 11 3.09 55 3.09 7 3.09
6 1.000 0.165 0.750- 68 1.89 120 1.89 72 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 8 3.09 4 3.09
7 0.125 0.248 1.000- 86 1.89 70 1.89 66 1.89 71 1.90 19 3.09 27 3.09 3 3.09 11 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 0.125 0.248 0.500- 85 1.89 69 1.89 65 1.89 72 1.90 28 3.09 12 3.09 20 3.09 4 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 0.125 0.581 0.250- 91 1.89 75 1.89 79 1.89 73 1.90 21 3.09 29 3.09 5 3.09 13 3.09
25 3.09 57 3.09 16 3.09 28 3.09 12 3.09 15 3.09 27 3.09 11 3.09
10 0.125 0.915 0.750- 80 1.89 84 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 19 3.09 3 3.09 15 3.09 20 3.09 4 3.09 16 3.09
11 1.000 0.498 1.000- 114 1.89 66 1.89 78 1.89 75 1.90 55 3.09 63 3.09 7 3.09 15 3.09
59 3.09 27 3.09 50 3.09 2 3.09 14 3.09 5 3.09 57 3.09 9 3.09
12 1.000 0.498 0.500- 121 1.89 73 1.89 69 1.89 76 1.90 56 3.09 64 3.09 8 3.09 16 3.09
60 3.09 28 3.09 5 3.09 57 3.09 9 3.09 50 3.09 2 3.09 14 3.09
13 1.000 0.831 0.250- 127 1.89 79 1.89 67 1.89 77 1.90 49 3.09 1 3.09 57 3.09 9 3.09
61 3.09 29 3.09 4 3.09 64 3.09 16 3.09 3 3.09 63 3.09 15 3.09
14 1.000 0.665 0.750- 76 1.89 128 1.89 80 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 0.125 0.748 1.000- 94 1.89 78 1.89 74 1.89 79 1.90 19 3.09 27 3.09 3 3.09 11 3.09
31 3.09 63 3.09 30 3.09 14 3.09 10 3.09 9 3.09 29 3.09 13 3.09
16 0.125 0.748 0.500- 93 1.89 77 1.89 73 1.89 80 1.90 20 3.09 4 3.09 28 3.09 12 3.09
32 3.09 64 3.09 9 3.09 29 3.09 13 3.09 30 3.09 14 3.09 10 3.09
17 0.375 0.081 0.250- 83 1.89 99 1.89 87 1.89 81 1.90 29 3.09 45 3.09 37 3.09 21 3.09
1 3.09 33 3.09 24 3.09 20 3.09 36 3.09 23 3.09 35 3.09 19 3.09
18 0.375 0.415 0.750- 88 1.89 92 1.89 108 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 0.250 0.998 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
35 3.09 3 3.09 10 3.09 26 3.09 22 3.09 29 3.09 1 3.09 17 3.09
20 0.250 0.998 0.500- 93 1.89 81 1.89 65 1.89 84 1.90 16 3.09 32 3.09 24 3.09 8 3.09
36 3.09 4 3.09 29 3.09 1 3.09 17 3.09 26 3.09 10 3.09 22 3.09
21 0.250 0.331 0.250- 71 1.89 87 1.89 91 1.89 85 1.90 9 3.09 25 3.09 17 3.09 1 3.09
37 3.09 5 3.09 28 3.09 24 3.09 8 3.09 27 3.09 23 3.09 7 3.09
22 0.250 0.165 0.750- 84 1.89 72 1.89 88 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 0.375 0.248 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 0.375 0.248 0.500- 85 1.89 101 1.89 81 1.89 88 1.90 28 3.09 44 3.09 36 3.09 20 3.09
40 3.09 8 3.09 17 3.09 21 3.09 37 3.09 22 3.09 38 3.09 18 3.09
25 0.375 0.581 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 32 3.09 44 3.09 28 3.09 31 3.09 27 3.09 43 3.09
26 0.375 0.915 0.750- 96 1.89 84 1.89 100 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 0.250 0.498 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
43 3.09 11 3.09 18 3.09 2 3.09 30 3.09 21 3.09 25 3.09 9 3.09
28 0.250 0.498 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
44 3.09 12 3.09 21 3.09 9 3.09 25 3.09 18 3.09 2 3.09 30 3.09
29 0.250 0.831 0.250- 79 1.89 95 1.89 83 1.89 93 1.90 1 3.09 17 3.09 9 3.09 25 3.09
45 3.09 13 3.09 20 3.09 32 3.09 16 3.09 19 3.09 15 3.09 31 3.09
30 0.250 0.665 0.750- 92 1.89 80 1.89 96 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 0.375 0.748 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 25 3.09 29 3.09 45 3.09
32 0.375 0.748 0.500- 93 1.89 109 1.89 89 1.89 96 1.90 20 3.09 36 3.09 28 3.09 44 3.09
16 3.09 48 3.09 25 3.09 45 3.09 29 3.09 46 3.09 30 3.09 26 3.09
33 0.625 0.081 0.250- 99 1.89 115 1.89 103 1.89 97 1.90 45 3.09 61 3.09 53 3.09 37 3.09
17 3.09 49 3.09 40 3.09 36 3.09 52 3.09 39 3.09 51 3.09 35 3.09
34 0.625 0.415 0.750- 104 1.89 108 1.89 124 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 0.500 0.998 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 45 3.09 17 3.09 33 3.09
36 0.500 0.998 0.500- 109 1.89 97 1.89 81 1.89 100 1.90 32 3.09 48 3.09 40 3.09 24 3.09
20 3.09 52 3.09 45 3.09 17 3.09 33 3.09 42 3.09 26 3.09 38 3.09
37 0.500 0.331 0.250- 87 1.89 103 1.89 107 1.89 101 1.90 25 3.09 41 3.09 33 3.09 17 3.09
21 3.09 53 3.09 44 3.09 40 3.09 24 3.09 43 3.09 39 3.09 23 3.09
38 0.500 0.165 0.750- 100 1.89 88 1.89 104 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 0.625 0.248 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 0.625 0.248 0.500- 101 1.89 117 1.89 97 1.89 104 1.90 44 3.09 60 3.09 52 3.09 36 3.09
56 3.09 24 3.09 33 3.09 37 3.09 53 3.09 38 3.09 54 3.09 34 3.09
41 0.625 0.581 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 48 3.09 60 3.09 44 3.09 47 3.09 43 3.09 59 3.09
42 0.625 0.915 0.750- 112 1.89 100 1.89 116 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 0.500 0.498 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 37 3.09 41 3.09 25 3.09
44 0.500 0.498 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 37 3.09 25 3.09 41 3.09 34 3.09 18 3.09 46 3.09
45 0.500 0.831 0.250- 95 1.89 111 1.89 99 1.89 109 1.90 17 3.09 33 3.09 25 3.09 41 3.09
29 3.09 61 3.09 36 3.09 48 3.09 32 3.09 35 3.09 31 3.09 47 3.09
46 0.500 0.665 0.750- 108 1.89 96 1.89 112 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 0.625 0.748 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 41 3.09 45 3.09 61 3.09
48 0.625 0.748 0.500- 109 1.89 125 1.89 105 1.89 112 1.90 36 3.09 52 3.09 44 3.09 60 3.09
32 3.09 64 3.09 41 3.09 61 3.09 45 3.09 62 3.09 46 3.09 42 3.09
49 0.875 0.081 0.250- 67 1.89 115 1.89 119 1.89 113 1.90 13 3.09 61 3.09 5 3.09 53 3.09
1 3.09 33 3.09 56 3.09 4 3.09 52 3.09 55 3.09 3 3.09 51 3.09
50 0.875 0.415 0.750- 120 1.89 76 1.89 124 1.89 114 1.90 6 3.09 14 3.09 54 3.09 62 3.09
2 3.09 34 3.09 11 3.09 59 3.09 55 3.09 12 3.09 60 3.09 56 3.09
51 0.750 0.998 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
3 3.09 35 3.09 58 3.09 42 3.09 54 3.09 61 3.09 49 3.09 33 3.09
52 0.750 0.998 0.500- 125 1.89 113 1.89 97 1.89 116 1.90 48 3.09 64 3.09 56 3.09 40 3.09
4 3.09 36 3.09 61 3.09 49 3.09 33 3.09 42 3.09 58 3.09 54 3.09
53 0.750 0.331 0.250- 103 1.89 119 1.89 123 1.89 117 1.90 41 3.09 57 3.09 49 3.09 33 3.09
5 3.09 37 3.09 60 3.09 40 3.09 56 3.09 59 3.09 39 3.09 55 3.09
54 0.750 0.165 0.750- 116 1.89 104 1.89 120 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 0.875 0.248 1.000- 70 1.89 118 1.89 114 1.89 119 1.90 3 3.09 11 3.09 51 3.09 59 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 0.875 0.248 0.500- 69 1.89 117 1.89 113 1.89 120 1.90 12 3.09 60 3.09 4 3.09 52 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 0.875 0.581 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 64 3.09 12 3.09 60 3.09 63 3.09 11 3.09 59 3.09
58 0.875 0.915 0.750- 128 1.89 68 1.89 116 1.89 122 1.90 6 3.09 14 3.09 54 3.09 62 3.09
10 3.09 42 3.09 3 3.09 51 3.09 63 3.09 4 3.09 52 3.09 64 3.09
59 0.750 0.498 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
11 3.09 43 3.09 34 3.09 50 3.09 62 3.09 53 3.09 41 3.09 57 3.09
60 0.750 0.498 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
12 3.09 44 3.09 53 3.09 57 3.09 41 3.09 34 3.09 50 3.09 62 3.09
61 0.750 0.831 0.250- 111 1.89 127 1.89 115 1.89 125 1.90 33 3.09 49 3.09 41 3.09 57 3.09
13 3.09 45 3.09 52 3.09 48 3.09 64 3.09 51 3.09 63 3.09 47 3.09
62 0.750 0.665 0.750- 124 1.89 112 1.89 128 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 0.875 0.748 1.000- 78 1.89 126 1.89 122 1.89 127 1.90 3 3.09 11 3.09 51 3.09 59 3.09
15 3.09 47 3.09 14 3.09 62 3.09 58 3.09 57 3.09 13 3.09 61 3.09
64 0.875 0.748 0.500- 77 1.89 125 1.89 121 1.89 128 1.90 4 3.09 52 3.09 12 3.09 60 3.09
16 3.09 48 3.09 57 3.09 13 3.09 61 3.09 14 3.09 62 3.09 58 3.09
65 0.125 0.081 0.438- 20 1.89 4 1.89 8 1.89 1 1.90
66 0.125 0.415 0.938- 27 1.89 11 1.89 7 1.89 2 1.90
67 1.000 0.998 0.187- 49 1.89 1 1.89 13 1.89 3 1.90
68 1.000 0.998 0.687- 6 1.89 58 1.89 10 1.89 4 1.90
69 1.000 0.331 0.438- 56 1.89 8 1.89 12 1.89 5 1.90
70 1.000 0.165 0.938- 55 1.89 7 1.89 3 1.89 6 1.90
71 0.125 0.248 0.187- 21 1.89 5 1.89 1 1.89 7 1.90
72 0.125 0.248 0.687- 2 1.89 22 1.89 6 1.89 8 1.90
73 0.125 0.581 0.438- 28 1.89 12 1.89 16 1.89 9 1.90
74 0.125 0.915 0.938- 19 1.89 3 1.89 15 1.89 10 1.90
75 1.000 0.498 0.187- 57 1.89 9 1.89 5 1.89 11 1.90
76 1.000 0.498 0.687- 14 1.89 50 1.89 2 1.89 12 1.90
77 1.000 0.831 0.438- 4 1.89 64 1.89 16 1.89 13 1.90
78 1.000 0.665 0.938- 63 1.89 15 1.89 11 1.89 14 1.90
79 0.125 0.748 0.187- 29 1.89 13 1.89 9 1.89 15 1.90
80 0.125 0.748 0.687- 10 1.89 30 1.89 14 1.89 16 1.90
81 0.375 0.081 0.438- 20 1.89 36 1.89 24 1.89 17 1.90
82 0.375 0.415 0.938- 27 1.89 43 1.89 23 1.89 18 1.90
83 0.250 0.998 0.187- 1 1.89 17 1.89 29 1.89 19 1.90
84 0.250 0.998 0.687- 22 1.89 10 1.89 26 1.89 20 1.90
85 0.250 0.331 0.438- 8 1.89 24 1.89 28 1.89 21 1.90
86 0.250 0.165 0.938- 7 1.89 23 1.89 19 1.89 22 1.90
87 0.375 0.248 0.187- 21 1.89 37 1.89 17 1.89 23 1.90
88 0.375 0.248 0.687- 18 1.89 22 1.89 38 1.89 24 1.90
89 0.375 0.581 0.438- 28 1.89 44 1.89 32 1.89 25 1.90
90 0.375 0.915 0.938- 19 1.89 35 1.89 31 1.89 26 1.90
91 0.250 0.498 0.187- 9 1.89 25 1.89 21 1.89 27 1.90
92 0.250 0.498 0.687- 30 1.89 18 1.89 2 1.89 28 1.90
93 0.250 0.831 0.438- 20 1.89 16 1.89 32 1.89 29 1.90
94 0.250 0.665 0.938- 15 1.89 31 1.89 27 1.89 30 1.90
95 0.375 0.748 0.187- 29 1.89 45 1.89 25 1.89 31 1.90
96 0.375 0.748 0.687- 26 1.89 30 1.89 46 1.89 32 1.90
97 0.625 0.081 0.438- 36 1.89 52 1.89 40 1.89 33 1.90
98 0.625 0.415 0.938- 43 1.89 59 1.89 39 1.89 34 1.90
99 0.500 0.998 0.187- 17 1.89 33 1.89 45 1.89 35 1.90
100 0.500 0.998 0.687- 38 1.89 26 1.89 42 1.89 36 1.90
101 0.500 0.331 0.438- 24 1.89 40 1.89 44 1.89 37 1.90
102 0.500 0.165 0.938- 23 1.89 39 1.89 35 1.89 38 1.90
103 0.625 0.248 0.187- 37 1.89 53 1.89 33 1.89 39 1.90
104 0.625 0.248 0.687- 34 1.89 38 1.89 54 1.89 40 1.90
105 0.625 0.581 0.438- 44 1.89 60 1.89 48 1.89 41 1.90
106 0.625 0.915 0.938- 35 1.89 51 1.89 47 1.89 42 1.90
107 0.500 0.498 0.187- 25 1.89 41 1.89 37 1.89 43 1.90
108 0.500 0.498 0.687- 46 1.89 34 1.89 18 1.89 44 1.90
109 0.500 0.831 0.438- 36 1.89 32 1.89 48 1.89 45 1.90
110 0.500 0.665 0.938- 31 1.89 47 1.89 43 1.89 46 1.90
111 0.625 0.748 0.187- 45 1.89 61 1.89 41 1.89 47 1.90
112 0.625 0.748 0.687- 42 1.89 46 1.89 62 1.89 48 1.90
113 0.875 0.081 0.438- 4 1.89 52 1.89 56 1.89 49 1.90
114 0.875 0.415 0.938- 11 1.89 59 1.89 55 1.89 50 1.90
115 0.750 0.998 0.187- 33 1.89 49 1.89 61 1.89 51 1.90
116 0.750 0.998 0.687- 54 1.89 42 1.89 58 1.89 52 1.90
117 0.750 0.331 0.438- 40 1.89 56 1.89 60 1.89 53 1.90
118 0.750 0.165 0.938- 39 1.89 55 1.89 51 1.89 54 1.90
119 0.875 0.248 0.187- 5 1.89 53 1.89 49 1.89 55 1.90
120 0.875 0.248 0.687- 50 1.89 6 1.89 54 1.89 56 1.90
121 0.875 0.581 0.438- 12 1.89 60 1.89 64 1.89 57 1.90
122 0.875 0.915 0.938- 3 1.89 51 1.89 63 1.89 58 1.90
123 0.750 0.498 0.187- 41 1.89 57 1.89 53 1.89 59 1.90
124 0.750 0.498 0.687- 62 1.89 50 1.89 34 1.89 60 1.90
125 0.750 0.831 0.438- 52 1.89 48 1.89 64 1.89 61 1.90
126 0.750 0.665 0.938- 47 1.89 63 1.89 59 1.89 62 1.90
127 0.875 0.748 0.187- 13 1.89 61 1.89 57 1.89 63 1.90
128 0.875 0.748 0.687- 58 1.89 14 1.89 62 1.89 64 1.90
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1335.8603
direct lattice vectors reciprocal lattice vectors
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
length of vectors
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
position of ions in fractional coordinates (direct lattice)
0.125000000 0.081464800 0.249905000
0.125000000 0.414798000 0.749905000
1.000000000 0.998130000 0.999848000
1.000000000 0.998130600 0.499848000
1.000000000 0.331465000 0.249905000
1.000000000 0.164798000 0.749905000
0.125000000 0.248130000 0.999848000
0.125000000 0.248131000 0.499848000
0.125000000 0.581465000 0.249905000
0.125000000 0.914798000 0.749905000
1.000000000 0.498130000 0.999848000
1.000000000 0.498131000 0.499848000
1.000000000 0.831465000 0.249905000
1.000000000 0.664798000 0.749905000
0.125000000 0.748130000 0.999848000
0.125000000 0.748131000 0.499848000
0.375000000 0.081464800 0.249905000
0.375000000 0.414798000 0.749905000
0.250000000 0.998130000 0.999848000
0.250000000 0.998130600 0.499848000
0.250000000 0.331465000 0.249905000
0.250000000 0.164798000 0.749905000
0.375000000 0.248130000 0.999848000
0.375000000 0.248131000 0.499848000
0.375000000 0.581465000 0.249905000
0.375000000 0.914798000 0.749905000
0.250000000 0.498130000 0.999848000
0.250000000 0.498131000 0.499848000
0.250000000 0.831465000 0.249905000
0.250000000 0.664798000 0.749905000
0.375000000 0.748130000 0.999848000
0.375000000 0.748131000 0.499848000
0.625000000 0.081464800 0.249905000
0.625000000 0.414798000 0.749905000
0.500000000 0.998130000 0.999848000
0.500000000 0.998130600 0.499848000
0.500000000 0.331465000 0.249905000
0.500000000 0.164798000 0.749905000
0.625000000 0.248130000 0.999848000
0.625000000 0.248131000 0.499848000
0.625000000 0.581465000 0.249905000
0.625000000 0.914798000 0.749905000
0.500000000 0.498130000 0.999848000
0.500000000 0.498131000 0.499848000
0.500000000 0.831465000 0.249905000
0.500000000 0.664798000 0.749905000
0.625000000 0.748130000 0.999848000
0.625000000 0.748131000 0.499848000
0.875000000 0.081464800 0.249905000
0.875000000 0.414798000 0.749905000
0.750000000 0.998130000 0.999848000
0.750000000 0.998130600 0.499848000
0.750000000 0.331465000 0.249905000
0.750000000 0.164798000 0.749905000
0.875000000 0.248130000 0.999848000
0.875000000 0.248131000 0.499848000
0.875000000 0.581465000 0.249905000
0.875000000 0.914798000 0.749905000
0.750000000 0.498130000 0.999848000
0.750000000 0.498131000 0.499848000
0.750000000 0.831465000 0.249905000
0.750000000 0.664798000 0.749905000
0.875000000 0.748130000 0.999848000
0.875000000 0.748131000 0.499848000
0.125000000 0.081463800 0.437941000
0.125000000 0.414797000 0.937941000
1.000000000 0.998132000 0.187296000
1.000000000 0.998131610 0.687296000
1.000000000 0.331464000 0.437941000
1.000000000 0.164797000 0.937941000
0.125000000 0.248132000 0.187296000
0.125000000 0.248132000 0.687296000
0.125000000 0.581464000 0.437941000
0.125000000 0.914797000 0.937941000
1.000000000 0.498132000 0.187296000
1.000000000 0.498132000 0.687296000
1.000000000 0.831464000 0.437941000
1.000000000 0.664797000 0.937941000
0.125000000 0.748132000 0.187296000
0.125000000 0.748132000 0.687296000
0.375000000 0.081463800 0.437941000
0.375000000 0.414797000 0.937941000
0.250000000 0.998132000 0.187296000
0.250000000 0.998131610 0.687296000
0.250000000 0.331464000 0.437941000
0.250000000 0.164797000 0.937941000
0.375000000 0.248132000 0.187296000
0.375000000 0.248132000 0.687296000
0.375000000 0.581464000 0.437941000
0.375000000 0.914797000 0.937941000
0.250000000 0.498132000 0.187296000
0.250000000 0.498132000 0.687296000
0.250000000 0.831464000 0.437941000
0.250000000 0.664797000 0.937941000
0.375000000 0.748132000 0.187296000
0.375000000 0.748132000 0.687296000
0.625000000 0.081463800 0.437941000
0.625000000 0.414797000 0.937941000
0.500000000 0.998132000 0.187296000
0.500000000 0.998131610 0.687296000
0.500000000 0.331464000 0.437941000
0.500000000 0.164797000 0.937941000
0.625000000 0.248132000 0.187296000
0.625000000 0.248132000 0.687296000
0.625000000 0.581464000 0.437941000
0.625000000 0.914797000 0.937941000
0.500000000 0.498132000 0.187296000
0.500000000 0.498132000 0.687296000
0.500000000 0.831464000 0.437941000
0.500000000 0.664797000 0.937941000
0.625000000 0.748132000 0.187296000
0.625000000 0.748132000 0.687296000
0.875000000 0.081463800 0.437941000
0.875000000 0.414797000 0.937941000
0.750000000 0.998132000 0.187296000
0.750000000 0.998131610 0.687296000
0.750000000 0.331464000 0.437941000
0.750000000 0.164797000 0.937941000
0.875000000 0.248132000 0.187296000
0.875000000 0.248132000 0.687296000
0.875000000 0.581464000 0.437941000
0.875000000 0.914797000 0.937941000
0.750000000 0.498132000 0.187296000
0.750000000 0.498132000 0.687296000
0.750000000 0.831464000 0.437941000
0.750000000 0.664797000 0.937941000
0.875000000 0.748132000 0.187296000
0.875000000 0.748132000 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)
0.12500000 0.08146480 0.24990500
0.12500000 0.41479800 0.74990500
1.00000000 0.99813000 0.99984800
1.00000000 0.99813060 0.49984800
1.00000000 0.33146500 0.24990500
1.00000000 0.16479800 0.74990500
0.12500000 0.24813000 0.99984800
0.12500000 0.24813100 0.49984800
0.12500000 0.58146500 0.24990500
0.12500000 0.91479800 0.74990500
1.00000000 0.49813000 0.99984800
1.00000000 0.49813100 0.49984800
1.00000000 0.83146500 0.24990500
1.00000000 0.66479800 0.74990500
0.12500000 0.74813000 0.99984800
0.12500000 0.74813100 0.49984800
0.37500000 0.08146480 0.24990500
0.37500000 0.41479800 0.74990500
0.25000000 0.99813000 0.99984800
0.25000000 0.99813060 0.49984800
0.25000000 0.33146500 0.24990500
0.25000000 0.16479800 0.74990500
0.37500000 0.24813000 0.99984800
0.37500000 0.24813100 0.49984800
0.37500000 0.58146500 0.24990500
0.37500000 0.91479800 0.74990500
0.25000000 0.49813000 0.99984800
0.25000000 0.49813100 0.49984800
0.25000000 0.83146500 0.24990500
0.25000000 0.66479800 0.74990500
0.37500000 0.74813000 0.99984800
0.37500000 0.74813100 0.49984800
0.62500000 0.08146480 0.24990500
0.62500000 0.41479800 0.74990500
0.50000000 0.99813000 0.99984800
0.50000000 0.99813060 0.49984800
0.50000000 0.33146500 0.24990500
0.50000000 0.16479800 0.74990500
0.62500000 0.24813000 0.99984800
0.62500000 0.24813100 0.49984800
0.62500000 0.58146500 0.24990500
0.62500000 0.91479800 0.74990500
0.50000000 0.49813000 0.99984800
0.50000000 0.49813100 0.49984800
0.50000000 0.83146500 0.24990500
0.50000000 0.66479800 0.74990500
0.62500000 0.74813000 0.99984800
0.62500000 0.74813100 0.49984800
0.87500000 0.08146480 0.24990500
0.87500000 0.41479800 0.74990500
0.75000000 0.99813000 0.99984800
0.75000000 0.99813060 0.49984800
0.75000000 0.33146500 0.24990500
0.75000000 0.16479800 0.74990500
0.87500000 0.24813000 0.99984800
0.87500000 0.24813100 0.49984800
0.87500000 0.58146500 0.24990500
0.87500000 0.91479800 0.74990500
0.75000000 0.49813000 0.99984800
0.75000000 0.49813100 0.49984800
0.75000000 0.83146500 0.24990500
0.75000000 0.66479800 0.74990500
0.87500000 0.74813000 0.99984800
0.87500000 0.74813100 0.49984800
0.12500000 0.08146380 0.43794100
0.12500000 0.41479700 0.93794100
1.00000000 0.99813200 0.18729600
1.00000000 0.99813161 0.68729600
1.00000000 0.33146400 0.43794100
1.00000000 0.16479700 0.93794100
0.12500000 0.24813200 0.18729600
0.12500000 0.24813200 0.68729600
0.12500000 0.58146400 0.43794100
0.12500000 0.91479700 0.93794100
1.00000000 0.49813200 0.18729600
1.00000000 0.49813200 0.68729600
1.00000000 0.83146400 0.43794100
1.00000000 0.66479700 0.93794100
0.12500000 0.74813200 0.18729600
0.12500000 0.74813200 0.68729600
0.37500000 0.08146380 0.43794100
0.37500000 0.41479700 0.93794100
0.25000000 0.99813200 0.18729600
0.25000000 0.99813161 0.68729600
0.25000000 0.33146400 0.43794100
0.25000000 0.16479700 0.93794100
0.37500000 0.24813200 0.18729600
0.37500000 0.24813200 0.68729600
0.37500000 0.58146400 0.43794100
0.37500000 0.91479700 0.93794100
0.25000000 0.49813200 0.18729600
0.25000000 0.49813200 0.68729600
0.25000000 0.83146400 0.43794100
0.25000000 0.66479700 0.93794100
0.37500000 0.74813200 0.18729600
0.37500000 0.74813200 0.68729600
0.62500000 0.08146380 0.43794100
0.62500000 0.41479700 0.93794100
0.50000000 0.99813200 0.18729600
0.50000000 0.99813161 0.68729600
0.50000000 0.33146400 0.43794100
0.50000000 0.16479700 0.93794100
0.62500000 0.24813200 0.18729600
0.62500000 0.24813200 0.68729600
0.62500000 0.58146400 0.43794100
0.62500000 0.91479700 0.93794100
0.50000000 0.49813200 0.18729600
0.50000000 0.49813200 0.68729600
0.50000000 0.83146400 0.43794100
0.50000000 0.66479700 0.93794100
0.62500000 0.74813200 0.18729600
0.62500000 0.74813200 0.68729600
0.87500000 0.08146380 0.43794100
0.87500000 0.41479700 0.93794100
0.75000000 0.99813200 0.18729600
0.75000000 0.99813161 0.68729600
0.75000000 0.33146400 0.43794100
0.75000000 0.16479700 0.93794100
0.87500000 0.24813200 0.18729600
0.87500000 0.24813200 0.68729600
0.87500000 0.58146400 0.43794100
0.87500000 0.91479700 0.93794100
0.75000000 0.49813200 0.18729600
0.75000000 0.49813200 0.68729600
0.75000000 0.83146400 0.43794100
0.75000000 0.66479700 0.93794100
0.87500000 0.74813200 0.18729600
0.87500000 0.74813200 0.68729600
position of ions in cartesian coordinates (Angst):
1.54402500 0.87145341 2.52648957
1.54402500 4.43721865 7.58138957
12.35220000 10.67729605 10.10826331
12.35220000 10.67730247 5.05336331
12.35220000 3.54578054 2.52648957
12.35220000 1.76289365 7.58138957
1.54402500 2.65432105 10.10826331
1.54402500 2.65433175 5.05336331
1.54402500 6.22010554 2.52648957
1.54402500 9.78586865 7.58138957
12.35220000 5.32864605 10.10826331
12.35220000 5.32865675 5.05336331
12.35220000 8.89443054 2.52648957
12.35220000 7.11154365 7.58138957
1.54402500 8.00297105 10.10826331
1.54402500 8.00298175 5.05336331
4.63207500 0.87145341 2.52648957
4.63207500 4.43721865 7.58138957
3.08805000 10.67729605 10.10826331
3.08805000 10.67730247 5.05336331
3.08805000 3.54578054 2.52648957
3.08805000 1.76289365 7.58138957
4.63207500 2.65432105 10.10826331
4.63207500 2.65433175 5.05336331
4.63207500 6.22010554 2.52648957
4.63207500 9.78586865 7.58138957
3.08805000 5.32864605 10.10826331
3.08805000 5.32865675 5.05336331
3.08805000 8.89443054 2.52648957
3.08805000 7.11154365 7.58138957
4.63207500 8.00297105 10.10826331
4.63207500 8.00298175 5.05336331
7.72012500 0.87145341 2.52648957
7.72012500 4.43721865 7.58138957
6.17610000 10.67729605 10.10826331
6.17610000 10.67730247 5.05336331
6.17610000 3.54578054 2.52648957
6.17610000 1.76289365 7.58138957
7.72012500 2.65432105 10.10826331
7.72012500 2.65433175 5.05336331
7.72012500 6.22010554 2.52648957
7.72012500 9.78586865 7.58138957
6.17610000 5.32864605 10.10826331
6.17610000 5.32865675 5.05336331
6.17610000 8.89443054 2.52648957
6.17610000 7.11154365 7.58138957
7.72012500 8.00297105 10.10826331
7.72012500 8.00298175 5.05336331
10.80817500 0.87145341 2.52648957
10.80817500 4.43721865 7.58138957
9.26415000 10.67729605 10.10826331
9.26415000 10.67730247 5.05336331
9.26415000 3.54578054 2.52648957
9.26415000 1.76289365 7.58138957
10.80817500 2.65432105 10.10826331
10.80817500 2.65433175 5.05336331
10.80817500 6.22010554 2.52648957
10.80817500 9.78586865 7.58138957
9.26415000 5.32864605 10.10826331
9.26415000 5.32865675 5.05336331
9.26415000 8.89443054 2.52648957
9.26415000 7.11154365 7.58138957
10.80817500 8.00297105 10.10826331
10.80817500 8.00298175 5.05336331
1.54402500 0.87144271 4.42749592
1.54402500 4.43720795 9.48239592
12.35220000 10.67731744 1.89352510
12.35220000 10.67731327 6.94842510
12.35220000 3.54576985 4.42749592
12.35220000 1.76288295 9.48239592
1.54402500 2.65434244 1.89352510
1.54402500 2.65434244 6.94842510
1.54402500 6.22009485 4.42749592
1.54402500 9.78585795 9.48239592
12.35220000 5.32866744 1.89352510
12.35220000 5.32866744 6.94842510
12.35220000 8.89441985 4.42749592
12.35220000 7.11153295 9.48239592
1.54402500 8.00299244 1.89352510
1.54402500 8.00299244 6.94842510
4.63207500 0.87144271 4.42749592
4.63207500 4.43720795 9.48239592
3.08805000 10.67731744 1.89352510
3.08805000 10.67731327 6.94842510
3.08805000 3.54576985 4.42749592
3.08805000 1.76288295 9.48239592
4.63207500 2.65434244 1.89352510
4.63207500 2.65434244 6.94842510
4.63207500 6.22009485 4.42749592
4.63207500 9.78585795 9.48239592
3.08805000 5.32866744 1.89352510
3.08805000 5.32866744 6.94842510
3.08805000 8.89441985 4.42749592
3.08805000 7.11153295 9.48239592
4.63207500 8.00299244 1.89352510
4.63207500 8.00299244 6.94842510
7.72012500 0.87144271 4.42749592
7.72012500 4.43720795 9.48239592
6.17610000 10.67731744 1.89352510
6.17610000 10.67731327 6.94842510
6.17610000 3.54576985 4.42749592
6.17610000 1.76288295 9.48239592
7.72012500 2.65434244 1.89352510
7.72012500 2.65434244 6.94842510
7.72012500 6.22009485 4.42749592
7.72012500 9.78585795 9.48239592
6.17610000 5.32866744 1.89352510
6.17610000 5.32866744 6.94842510
6.17610000 8.89441985 4.42749592
6.17610000 7.11153295 9.48239592
7.72012500 8.00299244 1.89352510
7.72012500 8.00299244 6.94842510
10.80817500 0.87144271 4.42749592
10.80817500 4.43720795 9.48239592
9.26415000 10.67731744 1.89352510
9.26415000 10.67731327 6.94842510
9.26415000 3.54576985 4.42749592
9.26415000 1.76288295 9.48239592
10.80817500 2.65434244 1.89352510
10.80817500 2.65434244 6.94842510
10.80817500 6.22009485 4.42749592
10.80817500 9.78585795 9.48239592
9.26415000 5.32866744 1.89352510
9.26415000 5.32866744 6.94842510
9.26415000 8.89441985 4.42749592
9.26415000 7.11153295 9.48239592
10.80817500 8.00299244 1.89352510
10.80817500 8.00299244 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 0.7986: real time 1.9068
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 10028 (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 0.0754: real time 0.0753
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0987: real time 0.0989
SETDIJ: cpu time 0.0772: real time 0.0773
EDDAV: cpu time 33.9334: real time 34.0444
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 1.5486: real time 1.5901
MIXING: cpu time 0.0283: real time 0.0282
--------------------------------------------
LOOP: cpu time 35.6913: real time 35.8440
eigenvalue-minimisations : 10517
total energy-change (2. order) :-0.9537428E+03 (-0.1194432E+03)
number of electron 512.0000005 magnetization
augmentation part -8.0690786 magnetization
Broyden mixing:
rms(total) = 0.23217E+01 rms(broyden)= 0.23214E+01
rms(prec ) = 0.23605E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35510265
-Hartree energ DENC = -2058.13491342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.00965857
PAW double counting = 86420.46151127 -85341.76157427
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1104.49782548
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.74279749 eV
energy without entropy = -953.74279749 energy(sigma->0) = -953.74279749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
POTLOK: cpu time 0.0816: real time 0.0818
SETDIJ: cpu time 0.0803: real time 0.0803
EDDAV: cpu time 33.8330: real time 33.9444
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 1.4993: real time 1.5008
MIXING: cpu time 0.0522: real time 0.0522
--------------------------------------------
LOOP: cpu time 35.5519: real time 35.6650
eigenvalue-minimisations : 10600
total energy-change (2. order) :-0.1083404E+02 (-0.1211217E+02)
number of electron 512.0000005 magnetization
augmentation part -7.7976739 magnetization
Broyden mixing:
rms(total) = 0.17410E+01 rms(broyden)= 0.17410E+01
rms(prec ) = 0.17602E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9027
1.9027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35510265
-Hartree energ DENC = -2039.29450504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.69808093
PAW double counting = 81102.31680739 -80023.48583227
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1076.00391632
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.57683778 eV
energy without entropy = -964.57683778 energy(sigma->0) = -964.57683778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
POTLOK: cpu time 0.0855: real time 0.0855
SETDIJ: cpu time 0.0796: real time 0.0797
EDDAV: cpu time 33.8276: real time 33.9314
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 1.5156: real time 1.5168
MIXING: cpu time 0.0228: real time 0.0227
--------------------------------------------
LOOP: cpu time 35.5364: real time 35.6416
eigenvalue-minimisations : 10558
total energy-change (2. order) : 0.3451207E+00 (-0.3731183E+00)
number of electron 512.0000005 magnetization
augmentation part -7.9151782 magnetization
Broyden mixing:
rms(total) = 0.48092E+00 rms(broyden)= 0.48092E+00
rms(prec ) = 0.48299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7304
0.9786 2.4822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35510265
-Hartree energ DENC = -2063.71297243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.50950413
PAW double counting = 69977.34202450 -68898.99130769
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1099.43633948
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.23171712 eV
energy without entropy = -964.23171712 energy(sigma->0) = -964.23171712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
POTLOK: cpu time 0.0848: real time 0.0850
SETDIJ: cpu time 0.0795: real time 0.0795
EDDAV: cpu time 34.7180: real time 34.8201
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 1.5120: real time 1.5141
MIXING: cpu time 0.0418: real time 0.0419
--------------------------------------------
LOOP: cpu time 36.4416: real time 36.5460
eigenvalue-minimisations : 10944
total energy-change (2. order) :-0.4654923E-01 (-0.4724177E-01)
number of electron 512.0000005 magnetization
augmentation part -7.9145030 magnetization
Broyden mixing:
rms(total) = 0.93577E-01 rms(broyden)= 0.93574E-01
rms(prec ) = 0.10749E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6297
2.4647 0.9688 1.4557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35510265
-Hartree energ DENC = -2062.12263455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.39191420
PAW double counting = 66095.55532325 -65017.35306886
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1098.06550472
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.27826635 eV
energy without entropy = -964.27826635 energy(sigma->0) = -964.27826635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
POTLOK: cpu time 0.0785: real time 0.0786
SETDIJ: cpu time 0.0801: real time 0.0802
EDDAV: cpu time 33.5113: real time 33.6212
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 1.4989: real time 1.5008
MIXING: cpu time 0.0455: real time 0.0457
--------------------------------------------
LOOP: cpu time 35.2196: real time 35.3318
eigenvalue-minimisations : 10431
total energy-change (2. order) : 0.1991853E-01 (-0.7749935E-02)
number of electron 512.0000006 magnetization
augmentation part -7.8751816 magnetization
Broyden mixing:
rms(total) = 0.29834E-01 rms(broyden)= 0.29825E-01
rms(prec ) = 0.32020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5928
2.5440 0.9756 1.4258 1.4258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35510265
-Hartree energ DENC = -2057.19755625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.01686952
PAW double counting = 65938.56719650 -64860.34554051
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1093.51598803
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25834782 eV
energy without entropy = -964.25834782 energy(sigma->0) = -964.25834782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0815: real time 0.0817
SETDIJ: cpu time 0.0810: real time 0.0811
EDDAV: cpu time 33.6238: real time 33.7327
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 1.5166: real time 1.5196
MIXING: cpu time 0.0527: real time 0.0528
--------------------------------------------
LOOP: cpu time 35.3610: real time 35.4732
eigenvalue-minimisations : 10464
total energy-change (2. order) :-0.1456351E-03 (-0.1077211E-02)
number of electron 512.0000006 magnetization
augmentation part -7.8810198 magnetization
Broyden mixing:
rms(total) = 0.90809E-02 rms(broyden)= 0.90792E-02
rms(prec ) = 0.99151E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5410
2.5481 1.0132 1.5202 1.3117 1.3117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35510265
-Hartree energ DENC = -2058.36812563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10560338
PAW double counting = 65830.87146666 -64752.65244594
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.60031317
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25849346 eV
energy without entropy = -964.25849346 energy(sigma->0) = -964.25849346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0820: real time 0.0822
SETDIJ: cpu time 0.0803: real time 0.0804
EDDAV: cpu time 34.2952: real time 34.4037
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 1.5228: real time 1.5247
MIXING: cpu time 0.0384: real time 0.0384
--------------------------------------------
LOOP: cpu time 36.0239: real time 36.1348
eigenvalue-minimisations : 10775
total energy-change (2. order) : 0.1543030E-04 (-0.1108019E-03)
number of electron 512.0000006 magnetization
augmentation part -7.8818042 magnetization
Broyden mixing:
rms(total) = 0.24181E-02 rms(broyden)= 0.24171E-02
rms(prec ) = 0.27751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
2.5535 1.5618 1.5618 0.9471 1.1067 1.1067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35510265
-Hartree energ DENC = -2058.30203316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10242227
PAW double counting = 65848.67462002 -64770.45129121
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.53310917
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25847803 eV
energy without entropy = -964.25847802 energy(sigma->0) = -964.25847802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0808: real time 0.0809
SETDIJ: cpu time 0.0809: real time 0.0810
EDDAV: cpu time 34.2496: real time 34.3633
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 1.4982: real time 1.5001
MIXING: cpu time 0.0469: real time 0.0470
--------------------------------------------
LOOP: cpu time 35.9618: real time 36.0778
eigenvalue-minimisations : 10680
total energy-change (2. order) : 0.1950873E-05 (-0.8674961E-05)
number of electron 512.0000006 magnetization
augmentation part -7.8815613 magnetization
Broyden mixing:
rms(total) = 0.13899E-02 rms(broyden)= 0.13898E-02
rms(prec ) = 0.14998E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4419
2.5525 1.6798 1.6798 1.0118 1.0118 1.0787 1.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35510265
-Hartree energ DENC = -2058.28228534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10122469
PAW double counting = 65850.91701043 -64772.69272747
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.51360673
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25847607 eV
energy without entropy = -964.25847607 energy(sigma->0) = -964.25847607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0820: real time 0.0821
SETDIJ: cpu time 0.0804: real time 0.0805
EDDAV: cpu time 34.6341: real time 34.7396
DOS: cpu time 0.0052: real time 0.0053
CHARGE: cpu time 1.5081: real time 1.5096
MIXING: cpu time 0.0433: real time 0.0433
--------------------------------------------
LOOP: cpu time 36.3532: real time 36.4604
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.5379447E-06 (-0.2049674E-05)
number of electron 512.0000006 magnetization
augmentation part -7.8814159 magnetization
Broyden mixing:
rms(total) = 0.63639E-03 rms(broyden)= 0.63625E-03
rms(prec ) = 0.67769E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4532
2.5468 2.0174 1.7401 0.9670 1.1265 1.1265 1.0506 1.0506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35510265
-Hartree energ DENC = -2058.26999504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10071927
PAW double counting = 65857.37314395 -64779.14781768
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.50077800
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25847661 eV
energy without entropy = -964.25847661 energy(sigma->0) = -964.25847661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0808: real time 0.0809
SETDIJ: cpu time 0.0805: real time 0.0807
EDDAV: cpu time 35.4724: real time 35.5787
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 1.5699: real time 1.5716
MIXING: cpu time 0.0614: real time 0.0616
--------------------------------------------
LOOP: cpu time 37.2703: real time 37.3789
eigenvalue-minimisations : 11271
total energy-change (2. order) : 0.1530361E-06 (-0.1279193E-06)
number of electron 512.0000006 magnetization
augmentation part -7.8813595 magnetization
Broyden mixing:
rms(total) = 0.21357E-03 rms(broyden)= 0.21356E-03
rms(prec ) = 0.22343E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4706
2.5558 2.5558 1.5943 1.4910 1.0376 1.0376 0.9321 1.0156 1.0156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35510265
-Hartree energ DENC = -2058.26037969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10029698
PAW double counting = 65861.14458020 -64782.91865546
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.49098662
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25847646 eV
energy without entropy = -964.25847646 energy(sigma->0) = -964.25847646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0888: real time 0.0889
SETDIJ: cpu time 0.0811: real time 0.0812
EDDAV: cpu time 32.7932: real time 32.8922
DOS: cpu time 0.0053: real time 0.0054
CHARGE: cpu time 1.5113: real time 1.5134
MIXING: cpu time 0.0615: real time 0.0617
--------------------------------------------
LOOP: cpu time 34.5412: real time 34.6427
eigenvalue-minimisations : 10136
total energy-change (2. order) : 0.4486014E-07 (-0.2975005E-07)
number of electron 512.0000006 magnetization
augmentation part -7.8813155 magnetization
Broyden mixing:
rms(total) = 0.65744E-04 rms(broyden)= 0.65728E-04
rms(prec ) = 0.72826E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4848
2.7103 2.5254 1.7837 1.3476 1.3476 1.1509 0.9824 0.9824 1.0089 1.0089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35510265
-Hartree energ DENC = -2058.25477209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10004310
PAW double counting = 65863.07653724 -64784.85032015
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.48534059
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25847641 eV
energy without entropy = -964.25847641 energy(sigma->0) = -964.25847641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0778: real time 0.0779
SETDIJ: cpu time 0.0807: real time 0.0808
EDDAV: cpu time 33.3111: real time 33.4191
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 1.5032: real time 1.5050
MIXING: cpu time 0.0652: real time 0.0652
--------------------------------------------
LOOP: cpu time 35.0433: real time 35.1534
eigenvalue-minimisations : 10304
total energy-change (2. order) : 0.4663252E-07 (-0.2604354E-08)
number of electron 512.0000006 magnetization
augmentation part -7.8813339 magnetization
Broyden mixing:
rms(total) = 0.23286E-04 rms(broyden)= 0.23285E-04
rms(prec ) = 0.25635E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5014
2.6655 2.4426 2.3207 1.7195 1.0209 1.0209 1.2573 1.0761 1.0761 0.9582
0.9582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35510265
-Hartree energ DENC = -2058.25877073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10037565
PAW double counting = 65862.86935215 -64784.64316505
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.48903671
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25847637 eV
energy without entropy = -964.25847637 energy(sigma->0) = -964.25847637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0800: real time 0.0801
SETDIJ: cpu time 0.0800: real time 0.0800
EDDAV: cpu time 32.6342: real time 32.7159
DOS: cpu time 0.0056: real time 0.0056
CHARGE: cpu time 1.5184: real time 1.5197
MIXING: cpu time 0.0575: real time 0.0577
--------------------------------------------
LOOP: cpu time 34.3756: real time 34.4590
eigenvalue-minimisations : 10119
total energy-change (2. order) :-0.2141724E-07 (-0.8274247E-09)
number of electron 512.0000006 magnetization
augmentation part -7.8813328 magnetization
Broyden mixing:
rms(total) = 0.92903E-05 rms(broyden)= 0.92863E-05
rms(prec ) = 0.11118E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4832
2.6129 2.6129 1.9823 1.9823 1.3503 1.3503 1.0179 1.0179 1.0465 1.0465
0.9709 0.8080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35510265
-Hartree energ DENC = -2058.25870977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10037396
PAW double counting = 65862.75636138 -64784.53020158
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.48900473
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25847639 eV
energy without entropy = -964.25847639 energy(sigma->0) = -964.25847639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.0808: real time 0.0810
SETDIJ: cpu time 0.0800: real time 0.0800
EDDAV: cpu time 22.3821: real time 22.4217
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 1.4983: real time 1.4996
MIXING: cpu time 0.0514: real time 0.0516
--------------------------------------------
LOOP: cpu time 24.0979: real time 24.1392
eigenvalue-minimisations : 5781
total energy-change (2. order) :-0.5216179E-08 (-0.1392867E-09)
number of electron 512.0000006 magnetization
augmentation part -7.8813306 magnetization
Broyden mixing:
rms(total) = 0.63884E-05 rms(broyden)= 0.63876E-05
rms(prec ) = 0.73330E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5010
2.7561 2.6112 2.4501 1.6967 1.5883 1.0273 1.0273 1.3369 1.1179 1.1179
0.9719 0.9719 0.8402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35510265
-Hartree energ DENC = -2058.25824834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10034049
PAW double counting = 65862.77567533 -64784.54951293
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.48857415
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25847639 eV
energy without entropy = -964.25847639 energy(sigma->0) = -964.25847639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.0793: real time 0.0793
SETDIJ: cpu time 0.0824: real time 0.0824
EDDAV: cpu time 22.2445: real time 22.3083
DOS: cpu time 0.0056: real time 0.0055
--------------------------------------------
LOOP: cpu time 22.4117: real time 22.4756
eigenvalue-minimisations : 5734
total energy-change (2. order) :-0.6821210E-12 (-0.8425166E-10)
number of electron 512.0000006 magnetization
augmentation part -7.8813306 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35510265
-Hartree energ DENC = -2058.25841972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10035486
PAW double counting = 65862.75013696 -64784.52397741
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.48873403
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25847639 eV
energy without entropy = -964.25847639 energy(sigma->0) = -964.25847639
--------------------------------------------------------------------------------------------------------
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 -44.9632 69 -44.9021 70 -44.9021
71 -44.9632 72 -44.9632 73 -44.9021 74 -44.9021 75 -44.9632
76 -44.9632 77 -44.9021 78 -44.9021 79 -44.9632 80 -44.9632
81 -44.9021 82 -44.9021 83 -44.9632 84 -44.9632 85 -44.9021
86 -44.9021 87 -44.9632 88 -44.9632 89 -44.9021 90 -44.9021
91 -44.9632 92 -44.9632 93 -44.9021 94 -44.9021 95 -44.9632
96 -44.9632 97 -44.9021 98 -44.9021 99 -44.9632 100 -44.9632
101 -44.9021 102 -44.9021 103 -44.9632 104 -44.9632 105 -44.9021
106 -44.9021 107 -44.9632 108 -44.9632 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 -44.9632 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 : 8.9486 XC(G=0): -11.3152 alpha+bet :-16.2924
Fermi energy: 8.9486035342
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 -0.4197 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 1.2389 2.00000
92 1.2389 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 4.0116 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
180 5.3737 2.00000
181 5.3737 2.00000
182 5.3737 2.00000
183 5.4360 2.00000
184 5.4360 2.00000
185 5.4473 2.00000
186 5.4473 2.00000
187 5.4473 2.00000
188 5.4473 2.00000
189 5.4979 2.00000
190 5.4979 2.00000
191 5.5005 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 2.4173: real time 2.4204
FORLOC: cpu time 0.0251: real time 0.0252
FORNL : cpu time 16.1003: real time 16.1317
STRESS: cpu time 26.7631: real time 26.8021
FORCOR: cpu time 0.0747: real time 0.0748
FORHAR: cpu time 0.0207: real time 0.0207
MIXING: cpu time 0.0964: real time 0.0965
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 710.18971 710.18971 710.18971
Ewald -6078.36287 -6078.36489 -6003.79565 -0.00000 0.01027 0.00000
Hartree 671.79563 671.80037 714.66274 -0.00000 0.00048 0.00000
E(xc) -1819.53157 -1819.53199 -1817.89555 -0.00000 -0.00008 0.00000
Local -1292.06935 -1292.07464 -1400.68020 0.00000 -0.01015 -0.00000
n-local 2163.15342 2163.14716 2149.48660 0.00000 0.00168 0.00000
augment -367.27101 -367.27390 -366.61332 -0.00000 0.00023 0.00000
Kinetic 6012.68559 6012.67724 6015.07959 0.00000 -0.00138 -0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.58955 0.56905 0.43393 0.00000 0.00104 -0.00000
in kB 0.70708 0.68250 0.52044 0.00000 0.00125 -0.00000
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
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length of vectors
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.54402 0.87145 2.52649 -0.000000 0.000072 0.000208
1.54402 4.43722 7.58139 -0.000000 0.000044 0.000198
12.35220 10.67730 10.10826 -0.000000 0.000160 0.000355
12.35220 10.67730 5.05336 -0.000000 0.000019 0.000367
12.35220 3.54578 2.52649 0.000000 0.000014 0.000195
12.35220 1.76289 7.58139 -0.000000 0.000001 0.000182
1.54402 2.65432 10.10826 0.000000 0.000164 0.000364
1.54402 2.65433 5.05336 -0.000000 -0.000100 0.000353
1.54402 6.22011 2.52649 0.000000 0.000020 0.000197
1.54402 9.78587 7.58139 -0.000000 0.000007 0.000211
12.35220 5.32865 10.10826 -0.000000 0.000163 0.000358
12.35220 5.32866 5.05336 -0.000000 -0.000068 0.000365
12.35220 8.89443 2.52649 0.000000 0.000017 0.000191
12.35220 7.11154 7.58139 -0.000000 0.000042 0.000193
1.54402 8.00297 10.10826 0.000000 0.000165 0.000356
1.54402 8.00298 5.05336 -0.000000 -0.000080 0.000370
4.63208 0.87145 2.52649 0.000000 0.000072 0.000208
4.63208 4.43722 7.58139 -0.000000 0.000044 0.000198
3.08805 10.67730 10.10826 0.000000 0.000160 0.000355
3.08805 10.67730 5.05336 -0.000000 0.000019 0.000367
3.08805 3.54578 2.52649 0.000000 0.000014 0.000195
3.08805 1.76289 7.58139 -0.000000 0.000001 0.000182
4.63208 2.65432 10.10826 0.000000 0.000164 0.000364
4.63208 2.65433 5.05336 -0.000000 -0.000100 0.000353
4.63208 6.22011 2.52649 0.000000 0.000020 0.000197
4.63208 9.78587 7.58139 0.000000 0.000007 0.000211
3.08805 5.32865 10.10826 0.000000 0.000163 0.000358
3.08805 5.32866 5.05336 -0.000000 -0.000068 0.000365
3.08805 8.89443 2.52649 0.000000 0.000017 0.000191
3.08805 7.11154 7.58139 -0.000000 0.000042 0.000193
4.63208 8.00297 10.10826 0.000000 0.000165 0.000356
4.63208 8.00298 5.05336 -0.000000 -0.000080 0.000370
7.72012 0.87145 2.52649 -0.000000 0.000072 0.000208
7.72012 4.43722 7.58139 -0.000000 0.000044 0.000198
6.17610 10.67730 10.10826 0.000000 0.000160 0.000355
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6.17610 3.54578 2.52649 0.000000 0.000014 0.000195
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7.72012 2.65432 10.10826 0.000000 0.000164 0.000364
7.72012 2.65433 5.05336 -0.000000 -0.000100 0.000353
7.72012 6.22011 2.52649 0.000000 0.000020 0.000197
7.72012 9.78587 7.58139 -0.000000 0.000007 0.000211
6.17610 5.32865 10.10826 -0.000000 0.000163 0.000358
6.17610 5.32866 5.05336 -0.000000 -0.000068 0.000365
6.17610 8.89443 2.52649 0.000000 0.000017 0.000191
6.17610 7.11154 7.58139 -0.000000 0.000042 0.000193
7.72012 8.00297 10.10826 0.000000 0.000165 0.000356
7.72012 8.00298 5.05336 -0.000000 -0.000080 0.000370
10.80818 0.87145 2.52649 0.000000 0.000072 0.000208
10.80818 4.43722 7.58139 0.000000 0.000044 0.000198
9.26415 10.67730 10.10826 0.000000 0.000160 0.000355
9.26415 10.67730 5.05336 -0.000000 0.000019 0.000367
9.26415 3.54578 2.52649 0.000000 0.000014 0.000195
9.26415 1.76289 7.58139 0.000000 0.000001 0.000182
10.80818 2.65432 10.10826 0.000000 0.000164 0.000364
10.80818 2.65433 5.05336 -0.000000 -0.000100 0.000353
10.80818 6.22011 2.52649 0.000000 0.000020 0.000197
10.80818 9.78587 7.58139 0.000000 0.000007 0.000211
9.26415 5.32865 10.10826 0.000000 0.000163 0.000358
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9.26415 8.89443 2.52649 0.000000 0.000017 0.000191
9.26415 7.11154 7.58139 -0.000000 0.000042 0.000193
10.80818 8.00297 10.10826 0.000000 0.000165 0.000356
10.80818 8.00298 5.05336 -0.000000 -0.000080 0.000370
1.54402 0.87144 4.42750 0.000000 -0.000031 -0.000994
1.54402 4.43721 9.48240 0.000000 -0.000050 -0.001129
12.35220 10.67732 1.89353 -0.000000 -0.000066 0.000501
12.35220 10.67731 6.94843 -0.000000 0.000068 0.000513
12.35220 3.54577 4.42750 -0.000000 -0.000043 -0.001009
12.35220 1.76288 9.48240 0.000000 -0.000052 -0.001131
1.54402 2.65434 1.89353 0.000000 -0.000067 0.000517
1.54402 2.65434 6.94843 -0.000000 -0.000030 0.000510
1.54402 6.22009 4.42750 0.000000 -0.000040 -0.001011
1.54402 9.78586 9.48240 0.000000 -0.000048 -0.001124
12.35220 5.32867 1.89353 0.000000 -0.000045 0.000512
12.35220 5.32867 6.94843 -0.000000 -0.000025 0.000511
12.35220 8.89442 4.42750 0.000000 -0.000087 -0.001027
12.35220 7.11153 9.48240 -0.000000 -0.000050 -0.001127
1.54402 8.00299 1.89353 0.000000 -0.000046 0.000515
1.54402 8.00299 6.94843 -0.000000 -0.000030 0.000511
4.63208 0.87144 4.42750 -0.000000 -0.000031 -0.000994
4.63208 4.43721 9.48240 0.000000 -0.000050 -0.001129
3.08805 10.67732 1.89353 0.000000 -0.000066 0.000501
3.08805 10.67731 6.94843 -0.000000 0.000068 0.000513
3.08805 3.54577 4.42750 0.000000 -0.000043 -0.001009
3.08805 1.76288 9.48240 0.000000 -0.000052 -0.001131
4.63208 2.65434 1.89353 0.000000 -0.000067 0.000517
4.63208 2.65434 6.94843 -0.000000 -0.000030 0.000510
4.63208 6.22009 4.42750 0.000000 -0.000040 -0.001011
4.63208 9.78586 9.48240 0.000000 -0.000048 -0.001124
3.08805 5.32867 1.89353 0.000000 -0.000045 0.000512
3.08805 5.32867 6.94843 -0.000000 -0.000025 0.000511
3.08805 8.89442 4.42750 0.000000 -0.000087 -0.001027
3.08805 7.11153 9.48240 0.000000 -0.000050 -0.001127
4.63208 8.00299 1.89353 0.000000 -0.000046 0.000515
4.63208 8.00299 6.94843 -0.000000 -0.000030 0.000511
7.72012 0.87144 4.42750 0.000000 -0.000031 -0.000994
7.72012 4.43721 9.48240 0.000000 -0.000050 -0.001129
6.17610 10.67732 1.89353 0.000000 -0.000066 0.000501
6.17610 10.67731 6.94843 -0.000000 0.000068 0.000513
6.17610 3.54577 4.42750 -0.000000 -0.000043 -0.001009
6.17610 1.76288 9.48240 0.000000 -0.000052 -0.001131
7.72012 2.65434 1.89353 0.000000 -0.000067 0.000517
7.72012 2.65434 6.94843 -0.000000 -0.000030 0.000510
7.72012 6.22009 4.42750 0.000000 -0.000040 -0.001011
7.72012 9.78586 9.48240 0.000000 -0.000048 -0.001124
6.17610 5.32867 1.89353 0.000000 -0.000045 0.000512
6.17610 5.32867 6.94843 -0.000000 -0.000025 0.000511
6.17610 8.89442 4.42750 -0.000000 -0.000087 -0.001027
6.17610 7.11153 9.48240 0.000000 -0.000050 -0.001127
7.72012 8.00299 1.89353 0.000000 -0.000046 0.000515
7.72012 8.00299 6.94843 -0.000000 -0.000030 0.000511
10.80818 0.87144 4.42750 -0.000000 -0.000031 -0.000994
10.80818 4.43721 9.48240 0.000000 -0.000050 -0.001129
9.26415 10.67732 1.89353 0.000000 -0.000066 0.000501
9.26415 10.67731 6.94843 -0.000000 0.000068 0.000513
9.26415 3.54577 4.42750 0.000000 -0.000043 -0.001009
9.26415 1.76288 9.48240 0.000000 -0.000052 -0.001131
10.80818 2.65434 1.89353 0.000000 -0.000067 0.000517
10.80818 2.65434 6.94843 -0.000000 -0.000030 0.000510
10.80818 6.22009 4.42750 0.000000 -0.000040 -0.001011
10.80818 9.78586 9.48240 0.000000 -0.000048 -0.001124
9.26415 5.32867 1.89353 0.000000 -0.000045 0.000512
9.26415 5.32867 6.94843 -0.000000 -0.000025 0.000511
9.26415 8.89442 4.42750 0.000000 -0.000087 -0.001027
9.26415 7.11153 9.48240 0.000000 -0.000050 -0.001127
10.80818 8.00299 1.89353 0.000000 -0.000046 0.000515
10.80818 8.00299 6.94843 -0.000000 -0.000030 0.000511
-----------------------------------------------------------------------------------
total drift: -0.000001 0.003233 0.006551
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -964.25847639 eV
energy without entropy= -964.25847639 energy(sigma->0) = -964.25847639
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2586: real time 0.2589
--------------------------------------------------------------------------------------------------------
stress matrix after NEB project (eV)
0.58955 0.00000 -0.00000
0.00000 0.56905 0.00104
-0.00000 0.00104 0.43393
FORCES: max atom, RMS 0.001132 0.000632
FORCE total and by dimension 0.007154 0.001131
Stress total and by dimension 0.927194 0.589551
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
HAMIL1: cpu time 543.2694: real time 544.3079
LRDIAG: cpu time 8.3988: real time 8.4116
LRDIIS: cpu time 43.3289: real time 43.4155
--------------------------------------------
LOOP: cpu time 594.9974: real time 596.1353
free energy TOTEN = -2837.41613156 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
HAMIL1: cpu time 556.5817: real time 557.5763
LRDIAG: cpu time 8.3838: real time 8.3905
LRDIIS: cpu time 27.5606: real time 27.6055
--------------------------------------------
LOOP: cpu time 592.5261: real time 593.5722
free energy TOTEN = -1861.63358671 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
HAMIL1: cpu time 556.9823: real time 557.9727
LRDIAG: cpu time 5.8411: real time 5.8461
LRDIIS: cpu time 28.2794: real time 28.3400
--------------------------------------------
LOOP: cpu time 591.1027: real time 592.1587
free energy TOTEN = -1865.76066741 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
LRDIAG: cpu time 5.5095: real time 5.5132
LRDIIS: cpu time 29.3449: real time 29.4105
--------------------------------------------
LOOP: cpu time 34.8544: real time 34.9238
free energy TOTEN = -1865.96304579 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
LRDIAG: cpu time 5.4386: real time 5.4431
LRDIIS: cpu time 29.8993: real time 29.9613
--------------------------------------------
LOOP: cpu time 35.3380: real time 35.4044
free energy TOTEN = -1865.97373769 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
LRDIAG: cpu time 5.4488: real time 5.4520
LRDIIS: cpu time 31.4021: real time 31.4649
--------------------------------------------
LOOP: cpu time 36.8510: real time 36.9170
free energy TOTEN = -1865.97452300 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
LRDIAG: cpu time 5.4497: real time 5.4540
LRDIIS: cpu time 32.8177: real time 32.8867
--------------------------------------------
LOOP: cpu time 38.2674: real time 38.3406
free energy TOTEN = -1865.97457696 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
LRDIAG: cpu time 5.4171: real time 5.4216
LRDIIS: cpu time 34.2581: real time 34.3292
--------------------------------------------
LOOP: cpu time 39.6752: real time 39.7507
free energy TOTEN = -1865.97447527 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
LRDIAG: cpu time 5.4648: real time 5.4704
LRDIIS: cpu time 35.7969: real time 35.8684
--------------------------------------------
LOOP: cpu time 41.2617: real time 41.3388
free energy TOTEN = -1865.97443016 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
HAMIL1: cpu time 553.3050: real time 554.1656
LRDIAG: cpu time 8.4551: real time 8.4591
LRDIIS: cpu time 43.5191: real time 43.5877
--------------------------------------------
LOOP: cpu time 605.2793: real time 606.2125
free energy TOTEN = -2769.49665708 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
HAMIL1: cpu time 555.0796: real time 555.8533
LRDIAG: cpu time 8.4392: real time 8.4421
LRDIIS: cpu time 27.5281: real time 27.5639
--------------------------------------------
LOOP: cpu time 591.0470: real time 591.8594
free energy TOTEN = -1860.81783858 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
HAMIL1: cpu time 556.9347: real time 557.7609
LRDIAG: cpu time 5.4475: real time 5.4501
LRDIIS: cpu time 28.3962: real time 28.4530
--------------------------------------------
LOOP: cpu time 590.7784: real time 591.6639
free energy TOTEN = -1864.88024439 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
LRDIAG: cpu time 5.4420: real time 5.4459
LRDIIS: cpu time 29.3626: real time 29.4286
--------------------------------------------
LOOP: cpu time 34.8047: real time 34.8745
free energy TOTEN = -1865.06618103 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
LRDIAG: cpu time 5.3825: real time 5.3845
LRDIIS: cpu time 30.0804: real time 30.1410
--------------------------------------------
LOOP: cpu time 35.4629: real time 35.5256
free energy TOTEN = -1865.07274511 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
LRDIAG: cpu time 5.4553: real time 5.4590
LRDIIS: cpu time 31.5389: real time 31.5996
--------------------------------------------
LOOP: cpu time 36.9942: real time 37.0586
free energy TOTEN = -1865.07360845 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
LRDIAG: cpu time 5.5436: real time 5.5469
LRDIIS: cpu time 32.9990: real time 33.0700
--------------------------------------------
LOOP: cpu time 38.5426: real time 38.6168
free energy TOTEN = -1865.07386320 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
LRDIAG: cpu time 5.4814: real time 5.4855
LRDIIS: cpu time 34.4466: real time 34.5154
--------------------------------------------
LOOP: cpu time 39.9281: real time 40.0011
free energy TOTEN = -1865.07393823 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
LRDIAG: cpu time 5.4467: real time 5.4509
LRDIIS: cpu time 36.0027: real time 36.0695
--------------------------------------------
LOOP: cpu time 41.4493: real time 41.5203
free energy TOTEN = -1865.07395633 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
HAMIL1: cpu time 613.5442: real time 615.3154
LRDIAG: cpu time 8.4968: real time 8.5507
LRDIIS: cpu time 45.5982: real time 45.7277
--------------------------------------------
LOOP: cpu time 667.6394: real time 669.5939
free energy TOTEN = -2789.91925668 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
HAMIL1: cpu time 556.1757: real time 557.0777
LRDIAG: cpu time 8.4287: real time 8.4425
LRDIIS: cpu time 27.6226: real time 27.7050
--------------------------------------------
LOOP: cpu time 592.2271: real time 593.2252
free energy TOTEN = -1873.39247067 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
HAMIL1: cpu time 559.8242: real time 560.7533
LRDIAG: cpu time 5.7791: real time 5.7845
LRDIIS: cpu time 28.4443: real time 28.5068
--------------------------------------------
LOOP: cpu time 594.0474: real time 595.0445
free energy TOTEN = -1877.37089169 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
LRDIAG: cpu time 5.1793: real time 5.1839
LRDIIS: cpu time 29.2332: real time 29.2699
--------------------------------------------
LOOP: cpu time 34.4125: real time 34.4539
free energy TOTEN = -1877.34933146 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
LRDIAG: cpu time 5.3384: real time 5.3420
LRDIIS: cpu time 30.0947: real time 30.1430
--------------------------------------------
LOOP: cpu time 35.4331: real time 35.4849
free energy TOTEN = -1877.42077235 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
LRDIAG: cpu time 5.4586: real time 5.4596
LRDIIS: cpu time 31.0127: real time 31.0514
--------------------------------------------
LOOP: cpu time 36.4713: real time 36.5110
free energy TOTEN = -1877.35631377 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
LRDIAG: cpu time 5.3261: real time 5.3273
LRDIIS: cpu time 33.0928: real time 33.1529
--------------------------------------------
LOOP: cpu time 38.4190: real time 38.4803
free energy TOTEN = -1877.31693167 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
LRDIAG: cpu time 5.4294: real time 5.4352
LRDIIS: cpu time 34.0968: real time 34.1615
--------------------------------------------
LOOP: cpu time 39.5261: real time 39.5966
free energy TOTEN = -1877.30097851 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
LRDIAG: cpu time 5.3571: real time 5.3603
LRDIIS: cpu time 35.8124: real time 35.8613
--------------------------------------------
LOOP: cpu time 41.1694: real time 41.2215
free energy TOTEN = -1877.36607174 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 4.4470: real time 4.4522
HAMIL1: cpu time 12.9211: real time 12.9399
LRDIAG: cpu time 5.9070: real time 5.9115
LRDIIS: cpu time 31.1599: real time 31.2168
LRDIAG: cpu time 8.1680: real time 8.1810
--------------------------------------------
LOOP: cpu time 62.6031: real time 62.7015
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 = -22.47860221
---------------------------------------------------
free energy TOTEN = -22.47860221 eV
energy without entropy = -22.47860221
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 4.0855: real time 4.0926
HAMIL1: cpu time 12.3491: real time 12.3629
LRDIAG: cpu time 5.7849: real time 5.7898
LRDIIS: cpu time 28.0993: real time 28.1451
LRDIAG: cpu time 8.7707: real time 8.7851
--------------------------------------------
LOOP: cpu time 59.0896: real time 59.1756
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 = -23.06667409
---------------------------------------------------
free energy TOTEN = -23.06667409 eV
energy without entropy = -23.06667409
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 4.0073: real time 4.0145
HAMIL1: cpu time 12.2453: real time 12.2629
LRDIAG: cpu time 6.1010: real time 6.1050
LRDIIS: cpu time 28.7633: real time 28.8056
LRDIAG: cpu time 5.8677: real time 5.8859
--------------------------------------------
LOOP: cpu time 56.9850: real time 57.0744
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 = -23.07585255
---------------------------------------------------
free energy TOTEN = -23.07585255 eV
energy without entropy = -23.07585255
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 7.0406: real time 7.0900
HAMIL1: cpu time 12.6831: real time 12.7888
LRDIAG: cpu time 5.8363: real time 5.8404
LRDIIS: cpu time 29.3102: real time 29.3527
LRDIAG: cpu time 5.5641: real time 5.5690
--------------------------------------------
LOOP: cpu time 60.4346: real time 60.6411
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 = -23.07625923
---------------------------------------------------
free energy TOTEN = -23.07625923 eV
energy without entropy = -23.07625923
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 5.0959: real time 5.1026
HAMIL1: cpu time 13.1575: real time 13.1744
LRDIAG: cpu time 6.1505: real time 6.1542
LRDIIS: cpu time 29.5635: real time 29.5974
LRDIAG: cpu time 5.7700: real time 5.7714
--------------------------------------------
LOOP: cpu time 59.7378: real time 59.8004
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 = -23.07628808
---------------------------------------------------
free energy TOTEN = -23.07628808 eV
energy without entropy = -23.07628808
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 3.9069: real time 3.9111
HAMIL1: cpu time 13.0512: real time 13.0669
LRDIAG: cpu time 5.6377: real time 5.6429
LRDIIS: cpu time 30.2318: real time 30.2762
LRDIAG: cpu time 5.3363: real time 5.3407
--------------------------------------------
LOOP: cpu time 58.1640: real time 58.2380
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 = -23.07628964
---------------------------------------------------
free energy TOTEN = -23.07628964 eV
energy without entropy = -23.07628964
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 4.2158: real time 4.2225
HAMIL1: cpu time 12.9095: real time 12.9269
LRDIAG: cpu time 6.0132: real time 6.0173
LRDIIS: cpu time 31.3340: real time 31.3817
LRDIAG: cpu time 5.4990: real time 5.5026
--------------------------------------------
LOOP: cpu time 59.9718: real time 60.0512
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 = -23.07629061
---------------------------------------------------
free energy TOTEN = -23.07629061 eV
energy without entropy = -23.07629061
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 4.0259: real time 4.0328
HAMIL1: cpu time 12.2695: real time 12.2828
LRDIAG: cpu time 6.0716: real time 6.0790
LRDIIS: cpu time 31.4226: real time 31.4667
LRDIAG: cpu time 5.6426: real time 5.6907
--------------------------------------------
LOOP: cpu time 59.4328: real time 59.5525
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 = -23.07629162
---------------------------------------------------
free energy TOTEN = -23.07629162 eV
energy without entropy = -23.07629162
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 46.152 -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 4.1282: real time 4.1330
HAMIL1: cpu time 12.8904: real time 12.9041
LRDIAG: cpu time 5.6754: real time 5.6792
LRDIIS: cpu time 31.3301: real time 31.3712
LRDIAG: cpu time 8.5265: real time 8.5303
--------------------------------------------
LOOP: cpu time 62.5510: real time 62.6181
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 = -22.47134431
---------------------------------------------------
free energy TOTEN = -22.47134431 eV
energy without entropy = -22.47134431
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 4.3286: real time 4.3337
HAMIL1: cpu time 13.1397: real time 13.1498
LRDIAG: cpu time 5.6767: real time 5.6795
LRDIIS: cpu time 27.8397: real time 27.8738
LRDIAG: cpu time 8.1859: real time 8.1908
--------------------------------------------
LOOP: cpu time 59.1709: real time 59.2278
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 = -23.05283872
---------------------------------------------------
free energy TOTEN = -23.05283872 eV
energy without entropy = -23.05283872
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 4.5820: real time 4.5874
HAMIL1: cpu time 12.2033: real time 12.2194
LRDIAG: cpu time 6.4072: real time 6.4126
LRDIIS: cpu time 28.4881: real time 28.5342
LRDIAG: cpu time 5.6659: real time 5.6681
--------------------------------------------
LOOP: cpu time 57.3466: real time 57.4218
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 = -23.06190999
---------------------------------------------------
free energy TOTEN = -23.06190999 eV
energy without entropy = -23.06190999
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 4.0652: real time 4.0723
HAMIL1: cpu time 12.6004: real time 12.6137
LRDIAG: cpu time 6.3061: real time 6.3095
LRDIIS: cpu time 29.0707: real time 29.1126
LRDIAG: cpu time 5.7524: real time 5.7574
--------------------------------------------
LOOP: cpu time 57.7950: real time 57.8658
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 = -23.06231415
---------------------------------------------------
free energy TOTEN = -23.06231415 eV
energy without entropy = -23.06231415
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 4.0452: real time 4.0525
HAMIL1: cpu time 12.8731: real time 12.8922
LRDIAG: cpu time 5.6762: real time 5.6795
LRDIIS: cpu time 29.9483: real time 30.0173
LRDIAG: cpu time 5.2283: real time 5.2324
--------------------------------------------
LOOP: cpu time 57.7714: real time 57.8741
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 = -23.06234442
---------------------------------------------------
free energy TOTEN = -23.06234442 eV
energy without entropy = -23.06234442
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 3.7960: real time 3.8034
HAMIL1: cpu time 12.4272: real time 12.4485
LRDIAG: cpu time 5.6657: real time 5.6721
LRDIIS: cpu time 32.9329: real time 32.9921
LRDIAG: cpu time 5.6045: real time 5.6092
--------------------------------------------
LOOP: cpu time 60.4264: real time 60.5255
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 = -23.06234604
---------------------------------------------------
free energy TOTEN = -23.06234604 eV
energy without entropy = -23.06234604
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 4.9968: real time 5.0032
HAMIL1: cpu time 12.4304: real time 12.4452
LRDIAG: cpu time 6.3023: real time 6.3197
LRDIIS: cpu time 31.5969: real time 31.6500
LRDIAG: cpu time 5.8507: real time 5.8647
--------------------------------------------
LOOP: cpu time 61.1772: real time 61.2829
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 = -23.06234634
---------------------------------------------------
free energy TOTEN = -23.06234634 eV
energy without entropy = -23.06234634
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 4.5038: real time 4.5107
HAMIL1: cpu time 13.0869: real time 13.1050
LRDIAG: cpu time 5.7709: real time 5.7756
LRDIIS: cpu time 31.1061: real time 31.1669
LRDIAG: cpu time 5.3655: real time 5.3698
--------------------------------------------
LOOP: cpu time 59.8333: real time 59.9282
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 = -23.06234748
---------------------------------------------------
free energy TOTEN = -23.06234748 eV
energy without entropy = -23.06234748
------------------------ 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 4.9191: real time 4.9249
HAMIL1: cpu time 12.7819: real time 12.7995
LRDIAG: cpu time 5.8760: real time 5.8920
LRDIIS: cpu time 31.4638: real time 31.5185
LRDIAG: cpu time 8.6616: real time 8.6699
--------------------------------------------
LOOP: cpu time 63.7026: real time 63.8051
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 = -23.41716880
---------------------------------------------------
free energy TOTEN = -23.41716880 eV
energy without entropy = -23.41716880
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 4.0065: real time 4.0157
HAMIL1: cpu time 12.4689: real time 12.4802
LRDIAG: cpu time 5.7695: real time 5.7742
LRDIIS: cpu time 27.9138: real time 27.9590
LRDIAG: cpu time 8.5605: real time 8.5692
--------------------------------------------
LOOP: cpu time 58.7193: real time 58.7985
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 = -24.13098079
---------------------------------------------------
free energy TOTEN = -24.13098079 eV
energy without entropy = -24.13098079
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 4.7563: real time 4.7653
HAMIL1: cpu time 12.4106: real time 12.4284
LRDIAG: cpu time 5.6320: real time 5.6399
LRDIIS: cpu time 28.7801: real time 28.8300
LRDIAG: cpu time 5.3125: real time 5.3171
--------------------------------------------
LOOP: cpu time 56.8919: real time 56.9810
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 = -24.14179254
---------------------------------------------------
free energy TOTEN = -24.14179254 eV
energy without entropy = -24.14179254
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 3.9850: real time 3.9941
HAMIL1: cpu time 12.6171: real time 12.6287
LRDIAG: cpu time 6.0156: real time 6.0234
LRDIIS: cpu time 29.0861: real time 29.1302
LRDIAG: cpu time 5.6124: real time 5.6181
--------------------------------------------
LOOP: cpu time 57.3165: real time 57.3947
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 = -24.14221001
---------------------------------------------------
free energy TOTEN = -24.14221001 eV
energy without entropy = -24.14221001
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 4.4934: real time 4.5006
HAMIL1: cpu time 12.2459: real time 12.2681
LRDIAG: cpu time 5.6387: real time 5.6430
LRDIIS: cpu time 29.4312: real time 29.4751
LRDIAG: cpu time 5.3590: real time 5.3629
--------------------------------------------
LOOP: cpu time 57.1685: real time 57.2499
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 = -24.14224071
---------------------------------------------------
free energy TOTEN = -24.14224071 eV
energy without entropy = -24.14224071
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 3.9765: real time 3.9808
HAMIL1: cpu time 12.3474: real time 12.3649
LRDIAG: cpu time 5.9587: real time 5.9647
LRDIIS: cpu time 30.4431: real time 30.4937
LRDIAG: cpu time 5.3723: real time 5.3763
--------------------------------------------
LOOP: cpu time 58.0982: real time 58.1807
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 = -24.14224159
---------------------------------------------------
free energy TOTEN = -24.14224159 eV
energy without entropy = -24.14224159
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 4.1317: real time 4.1378
HAMIL1: cpu time 12.2974: real time 12.3180
LRDIAG: cpu time 5.6750: real time 5.6810
LRDIIS: cpu time 31.5227: real time 31.5950
LRDIAG: cpu time 5.6065: real time 5.6088
--------------------------------------------
LOOP: cpu time 59.2335: real time 59.3410
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 = -24.14224323
---------------------------------------------------
free energy TOTEN = -24.14224323 eV
energy without entropy = -24.14224323
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 4.3701: real time 4.3779
HAMIL1: cpu time 12.4158: real time 12.4256
LRDIAG: cpu time 5.6385: real time 5.6440
LRDIIS: cpu time 31.5430: real time 31.6016
LRDIAG: cpu time 5.4317: real time 5.4348
--------------------------------------------
LOOP: cpu time 59.3992: real time 59.4842
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 = -24.14224412
---------------------------------------------------
free energy TOTEN = -24.14224412 eV
energy without entropy = -24.14224412
------------------------ 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)
------------------------------------------------------
7.251599 -0.000005 -0.000000
-0.000019 7.247740 -0.000032
-0.000012 -0.000005 7.540287
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
POT+DIJ: cpu time 4.1366: real time 4.1412
HAMIL1: cpu time 12.2560: real time 12.2698
LRDIAG: cpu time 5.4777: real time 5.4824
LRDIIS: cpu time 31.6308: real time 31.6989
LRDIAG: cpu time 8.2216: real time 8.2273
--------------------------------------------
LOOP: cpu time 61.7228: real time 61.8199
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 = -22.47860221
---------------------------------------------------
free energy TOTEN = -22.47860221 eV
energy without entropy = -22.47860221
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 4.0362: real time 4.0439
HAMIL1: cpu time 12.2445: real time 12.2574
LRDIAG: cpu time 5.6968: real time 5.7018
LRDIIS: cpu time 28.1799: real time 28.2278
LRDIAG: cpu time 8.2411: real time 8.2478
MIXING: cpu time 0.0589: real time 0.0592
--------------------------------------------
LOOP: cpu time 63.2981: real time 63.3837
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 = -23.06667409
---------------------------------------------------
free energy TOTEN = -23.06667409 eV
energy without entropy = -23.06667409
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 4.9497: real time 4.9555
HAMIL1: cpu time 12.4308: real time 12.4468
LRDIAG: cpu time 5.7496: real time 5.7557
LRDIIS: cpu time 28.3714: real time 28.4278
LRDIAG: cpu time 5.3523: real time 5.3564
MIXING: cpu time 0.0414: real time 0.0414
--------------------------------------------
LOOP: cpu time 61.6589: real time 61.7530
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 = -0.43830093
-V(xc)+E(xc) XCENC = 0.25231657
PAW double counting = 1.95116812 -1.94900897
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.23284710
---------------------------------------------------
free energy TOTEN = -22.41667232 eV
energy without entropy = -22.41667232
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 3.9261: real time 3.9325
HAMIL1: cpu time 12.3459: real time 12.3591
LRDIAG: cpu time 5.7647: real time 5.7702
LRDIIS: cpu time 28.5293: real time 28.5714
LRDIAG: cpu time 5.3607: real time 5.3640
MIXING: cpu time 0.0419: real time 0.0420
--------------------------------------------
LOOP: cpu time 60.7524: real time 60.8288
Broyden mixing:
rms(total) = 0.64078E-01 rms(broyden)= 0.64075E-01
rms(prec ) = 0.72799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2195
2.0632 2.3757
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33008813
-V(xc)+E(xc) XCENC = 1.41703497
PAW double counting = 10.44230906 -10.42898459
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.42583748
---------------------------------------------------
free energy TOTEN = -22.32556617 eV
energy without entropy = -22.32556617
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 4.1503: real time 4.1559
HAMIL1: cpu time 12.4835: real time 12.5032
LRDIAG: cpu time 5.7577: real time 5.7648
LRDIIS: cpu time 28.6539: real time 28.7138
LRDIAG: cpu time 5.3520: real time 5.3576
MIXING: cpu time 0.0401: real time 0.0402
--------------------------------------------
LOOP: cpu time 61.2275: real time 61.3320
Broyden mixing:
rms(total) = 0.76501E-02 rms(broyden)= 0.76491E-02
rms(prec ) = 0.83594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0220
1.5014 2.4731 2.0916
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40517628
-V(xc)+E(xc) XCENC = 1.54775742
PAW double counting = 10.34825754 -10.33277555
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51953130
---------------------------------------------------
free energy TOTEN = -22.36146817 eV
energy without entropy = -22.36146817
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 3.8427: real time 3.8493
HAMIL1: cpu time 12.4447: real time 12.4677
LRDIAG: cpu time 5.7362: real time 5.7445
LRDIIS: cpu time 29.5492: real time 29.6110
LRDIAG: cpu time 5.4068: real time 5.4114
MIXING: cpu time 0.0506: real time 0.0507
--------------------------------------------
LOOP: cpu time 61.8373: real time 61.9472
Broyden mixing:
rms(total) = 0.37109E-02 rms(broyden)= 0.37106E-02
rms(prec ) = 0.39822E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1200
1.0580 3.0511 1.8671 2.5040
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41837104
-V(xc)+E(xc) XCENC = 1.56181405
PAW double counting = 10.14588761 -10.13044516
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52545944
---------------------------------------------------
free energy TOTEN = -22.36657399 eV
energy without entropy = -22.36657399
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 4.3397: real time 4.3472
HAMIL1: cpu time 12.4776: real time 12.4879
LRDIAG: cpu time 5.7704: real time 5.7747
LRDIIS: cpu time 29.4485: real time 29.4985
LRDIAG: cpu time 5.4208: real time 5.4231
MIXING: cpu time 0.0451: real time 0.0451
--------------------------------------------
LOOP: cpu time 62.3176: real time 62.3954
Broyden mixing:
rms(total) = 0.76614E-03 rms(broyden)= 0.76603E-03
rms(prec ) = 0.90091E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8670
2.8472 2.4398 1.9711 1.1574 0.9194
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42162884
-V(xc)+E(xc) XCENC = 1.56818756
PAW double counting = 9.94354213 -9.92819418
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53191737
---------------------------------------------------
free energy TOTEN = -22.37001070 eV
energy without entropy = -22.37001070
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 4.3152: real time 4.3191
HAMIL1: cpu time 12.3968: real time 12.4047
LRDIAG: cpu time 5.7459: real time 5.7488
LRDIIS: cpu time 30.1600: real time 30.2039
LRDIAG: cpu time 5.4405: real time 5.4423
MIXING: cpu time 0.0568: real time 0.0569
--------------------------------------------
LOOP: cpu time 62.9210: real time 62.9829
Broyden mixing:
rms(total) = 0.19940E-03 rms(broyden)= 0.19936E-03
rms(prec ) = 0.23310E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8909
2.9074 2.4555 2.0139 2.0139 0.9772 0.9772
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42427203
-V(xc)+E(xc) XCENC = 1.56888282
PAW double counting = 9.96904193 -9.95368535
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52981817
---------------------------------------------------
free energy TOTEN = -22.36985080 eV
energy without entropy = -22.36985080
----------------------------------------- Iteration 1( 9) ---------------------------------------
POT+DIJ: cpu time 4.3707: real time 4.3778
HAMIL1: cpu time 12.5686: real time 12.5933
LRDIAG: cpu time 5.7479: real time 5.7548
LRDIIS: cpu time 30.6984: real time 30.7582
LRDIAG: cpu time 5.1463: real time 5.1491
MIXING: cpu time 0.0713: real time 0.0715
--------------------------------------------
LOOP: cpu time 63.4151: real time 63.5197
Broyden mixing:
rms(total) = 0.41856E-04 rms(broyden)= 0.41846E-04
rms(prec ) = 0.47579E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8246
2.8882 2.5030 2.3210 1.9143 1.1998 1.0166 0.9293
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42385311
-V(xc)+E(xc) XCENC = 1.56884836
PAW double counting = 9.97142414 -9.95605756
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53027229
---------------------------------------------------
free energy TOTEN = -22.36991045 eV
energy without entropy = -22.36991045
----------------------------------------- Iteration 1( 10) ---------------------------------------
POT+DIJ: cpu time 4.1913: real time 4.1981
HAMIL1: cpu time 12.3436: real time 12.3609
LRDIAG: cpu time 5.6350: real time 5.6407
LRDIIS: cpu time 32.1118: real time 32.1667
LRDIAG: cpu time 5.4097: real time 5.4159
MIXING: cpu time 0.0674: real time 0.0676
--------------------------------------------
LOOP: cpu time 64.5691: real time 64.6672
Broyden mixing:
rms(total) = 0.19169E-04 rms(broyden)= 0.19168E-04
rms(prec ) = 0.20622E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8777
2.9316 2.7032 2.4559 2.1447 1.8724 1.0064 0.9538 0.9538
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42386255
-V(xc)+E(xc) XCENC = 1.56882992
PAW double counting = 9.97140178 -9.95603598
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53024876
---------------------------------------------------
free energy TOTEN = -22.36991559 eV
energy without entropy = -22.36991559
----------------------------------------- Iteration 1( 11) ---------------------------------------
POT+DIJ: cpu time 4.3182: real time 4.3239
HAMIL1: cpu time 12.3441: real time 12.3590
LRDIAG: cpu time 5.6925: real time 5.6976
LRDIIS: cpu time 33.5814: real time 33.6541
LRDIAG: cpu time 5.4651: real time 5.4698
MIXING: cpu time 0.0781: real time 0.0784
--------------------------------------------
LOOP: cpu time 66.6218: real time 66.7746
Broyden mixing:
rms(total) = 0.58466E-05 rms(broyden)= 0.58461E-05
rms(prec ) = 0.70389E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7804
2.9231 2.7461 2.4470 2.1483 1.9081 1.0259 1.0259 0.9488 0.8500
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42384780
-V(xc)+E(xc) XCENC = 1.56883543
PAW double counting = 9.97247236 -9.95710540
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53027276
---------------------------------------------------
free energy TOTEN = -22.36991818 eV
energy without entropy = -22.36991818
----------------------------------------- Iteration 1( 12) ---------------------------------------
POT+DIJ: cpu time 4.6918: real time 4.7000
HAMIL1: cpu time 12.8024: real time 12.8168
LRDIAG: cpu time 5.6561: real time 5.6627
LRDIIS: cpu time 34.5801: real time 34.6289
LRDIAG: cpu time 5.5289: real time 5.5336
MIXING: cpu time 0.0836: real time 0.0834
--------------------------------------------
LOOP: cpu time 68.4832: real time 68.5692
Broyden mixing:
rms(total) = 0.15306E-05 rms(broyden)= 0.15303E-05
rms(prec ) = 0.17394E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7175
2.9315 2.7264 2.4465 2.1505 1.8964 1.1250 1.1250 0.9158 0.9291 0.9291
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42385426
-V(xc)+E(xc) XCENC = 1.56883537
PAW double counting = 9.97242496 -9.95705820
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53026597
---------------------------------------------------
free energy TOTEN = -22.36991810 eV
energy without entropy = -22.36991810
----------------------------------------- Iteration 1( 13) ---------------------------------------
POT+DIJ: cpu time 4.7935: real time 4.8004
HAMIL1: cpu time 12.4523: real time 12.4699
LRDIAG: cpu time 6.0231: real time 6.0284
LRDIIS: cpu time 35.6757: real time 35.7279
LRDIAG: cpu time 5.4300: real time 5.4339
MIXING: cpu time 0.0641: real time 0.0642
--------------------------------------------
LOOP: cpu time 69.2347: real time 69.3243
Broyden mixing:
rms(total) = 0.11607E-05 rms(broyden)= 0.11606E-05
rms(prec ) = 0.13350E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6723
2.9405 2.7304 2.4442 2.1720 1.8667 1.6487 1.1080 0.9671 0.9671 0.9197
0.6304
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42385584
-V(xc)+E(xc) XCENC = 1.56883607
PAW double counting = 9.97240988 -9.95704315
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53026521
---------------------------------------------------
free energy TOTEN = -22.36991825 eV
energy without entropy = -22.36991825
----------------------------------------- Iteration 1( 14) ---------------------------------------
POT+DIJ: cpu time 5.1223: real time 5.1288
HAMIL1: cpu time 12.8039: real time 12.8212
LRDIAG: cpu time 5.6384: real time 5.6437
LRDIIS: cpu time 36.4335: real time 36.4989
LRDIAG: cpu time 5.3533: real time 5.3583
MIXING: cpu time 0.0632: real time 0.0633
--------------------------------------------
LOOP: cpu time 70.2898: real time 70.3941
Broyden mixing:
rms(total) = 0.54742E-06 rms(broyden)= 0.54732E-06
rms(prec ) = 0.61391E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6315
2.9429 2.7429 2.4411 2.2276 1.9069 1.9069 1.0782 0.9625 0.9625 0.9144
0.7461 0.7461
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42385694
-V(xc)+E(xc) XCENC = 1.56883623
PAW double counting = 9.97240692 -9.95704022
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53026422
---------------------------------------------------
free energy TOTEN = -22.36991822 eV
energy without entropy = -22.36991822
------------------------ 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 0.0320: real time 0.0321
FORNL : cpu time 15.5689: real time 15.5731
STRESS: cpu time 25.3497: real time 25.3844
FORCOR: cpu time 0.0717: real time 0.0718
OFIELD: cpu time 0.0124: real time 0.0124
FORLOC: cpu time 0.0354: real time 0.0355
FORNL : cpu time 15.5880: real time 15.5910
STRESS: cpu time 24.9342: real time 24.9613
FORCOR: cpu time 0.0687: real time 0.0688
OFIELD: cpu time 0.0100: real time 0.0100
FORNLD: cpu time 791.6733: real time 792.3382
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
-0.00119 0.00040 48.56007 ( -0.00002 0.00000 1.91299)
0.00039 0.00166 0.00062 ( 0.00000 -0.00002 0.00000)
48.56005 0.00066 -0.00052 ( 1.91299 0.00000 -0.00001)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.00001 0.00000 0.58241
0.00000 0.00002 0.00001
0.58241 0.00001 -0.00001
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.87145 2.52649 2.66989 0.00003 -0.00005 ( 0.21283 4.00000)
1.54402 4.43722 7.58139 2.66984 -0.00005 -0.00000 ( 0.21283 4.00000)
12.35220 10.67730 10.10826 2.67758 -0.00001 0.00004 ( 0.21277 4.00000)
12.35220 10.67730 5.05336 2.67751 -0.00002 -0.00001 ( 0.21277 4.00000)
12.35220 3.54578 2.52649 2.66990 0.00002 -0.00001 ( 0.21283 4.00000)
12.35220 1.76289 7.58139 2.66987 0.00003 0.00002 ( 0.21283 4.00000)
1.54402 2.65432 10.10826 2.67752 0.00000 0.00007 ( 0.21277 4.00000)
1.54402 2.65433 5.05336 2.67747 0.00000 0.00006 ( 0.21277 4.00000)
1.54402 6.22011 2.52649 2.66990 0.00006 0.00005 ( 0.21283 4.00000)
1.54402 9.78587 7.58139 2.66989 -0.00000 -0.00001 ( 0.21283 4.00000)
12.35220 5.32865 10.10826 2.67757 0.00001 0.00007 ( 0.21277 4.00000)
12.35220 5.32866 5.05336 2.67757 -0.00001 -0.00001 ( 0.21277 4.00000)
12.35220 8.89443 2.52649 2.66990 0.00009 -0.00001 ( 0.21283 4.00000)
12.35220 7.11154 7.58139 2.66989 0.00003 -0.00006 ( 0.21283 4.00000)
1.54402 8.00297 10.10826 2.67763 -0.00001 0.00002 ( 0.21277 4.00000)
1.54402 8.00298 5.05336 2.67751 0.00005 -0.00004 ( 0.21277 4.00000)
4.63208 0.87145 2.52649 2.66983 -0.00002 0.00004 ( 0.21283 4.00000)
4.63208 4.43722 7.58139 2.66982 -0.00001 0.00001 ( 0.21283 4.00000)
3.08805 10.67730 10.10826 2.67756 0.00007 0.00010 ( 0.21277 4.00000)
3.08805 10.67730 5.05336 2.67764 0.00007 -0.00001 ( 0.21277 4.00000)
3.08805 3.54578 2.52649 2.66983 -0.00002 -0.00004 ( 0.21283 4.00000)
3.08805 1.76289 7.58139 2.66991 -0.00001 0.00002 ( 0.21283 4.00000)
4.63208 2.65432 10.10826 2.67754 0.00000 0.00006 ( 0.21277 4.00000)
4.63208 2.65433 5.05336 2.67757 0.00001 -0.00004 ( 0.21277 4.00000)
4.63208 6.22011 2.52649 2.66995 -0.00004 -0.00004 ( 0.21283 4.00000)
4.63208 9.78587 7.58139 2.66995 -0.00001 0.00002 ( 0.21283 4.00000)
3.08805 5.32865 10.10826 2.67758 -0.00003 0.00005 ( 0.21277 4.00000)
3.08805 5.32866 5.05336 2.67754 0.00002 -0.00001 ( 0.21277 4.00000)
3.08805 8.89443 2.52649 2.66993 0.00003 -0.00001 ( 0.21283 4.00000)
3.08805 7.11154 7.58139 2.66987 0.00004 -0.00002 ( 0.21283 4.00000)
4.63208 8.00297 10.10826 2.67756 0.00003 -0.00001 ( 0.21277 4.00000)
4.63208 8.00298 5.05336 2.67756 0.00008 -0.00000 ( 0.21277 4.00000)
7.72012 0.87145 2.52649 2.66991 0.00001 0.00008 ( 0.21283 4.00000)
7.72012 4.43722 7.58139 2.66988 0.00001 0.00002 ( 0.21283 4.00000)
6.17610 10.67730 10.10826 2.67756 -0.00001 0.00007 ( 0.21277 4.00000)
6.17610 10.67730 5.05336 2.67760 0.00007 -0.00005 ( 0.21277 4.00000)
6.17610 3.54578 2.52649 2.66983 -0.00000 -0.00000 ( 0.21283 4.00000)
6.17610 1.76289 7.58139 2.66985 0.00000 -0.00005 ( 0.21283 4.00000)
7.72012 2.65432 10.10826 2.67750 -0.00003 -0.00002 ( 0.21277 4.00000)
7.72012 2.65433 5.05336 2.67749 0.00002 -0.00007 ( 0.21277 4.00000)
7.72012 6.22011 2.52649 2.66984 0.00004 0.00000 ( 0.21283 4.00000)
7.72012 9.78587 7.58139 2.66989 -0.00003 -0.00004 ( 0.21283 4.00000)
6.17610 5.32865 10.10826 2.67757 0.00002 0.00007 ( 0.21277 4.00000)
6.17610 5.32866 5.05336 2.67761 0.00004 -0.00002 ( 0.21277 4.00000)
6.17610 8.89443 2.52649 2.66992 0.00003 -0.00001 ( 0.21283 4.00000)
6.17610 7.11154 7.58139 2.66992 -0.00001 0.00004 ( 0.21283 4.00000)
7.72012 8.00297 10.10826 2.67756 -0.00001 0.00001 ( 0.21277 4.00000)
7.72012 8.00298 5.05336 2.67753 -0.00003 0.00002 ( 0.21277 4.00000)
10.80818 0.87145 2.52649 2.66991 -0.00002 0.00001 ( 0.21283 4.00000)
10.80818 4.43722 7.58139 2.66982 0.00000 -0.00001 ( 0.21283 4.00000)
9.26415 10.67730 10.10826 2.67753 0.00003 0.00001 ( 0.21277 4.00000)
9.26415 10.67730 5.05336 2.67759 0.00004 -0.00002 ( 0.21277 4.00000)
9.26415 3.54578 2.52649 2.66987 0.00002 0.00001 ( 0.21283 4.00000)
9.26415 1.76289 7.58139 2.66985 -0.00001 0.00000 ( 0.21283 4.00000)
10.80818 2.65432 10.10826 2.67753 -0.00003 0.00000 ( 0.21277 4.00000)
10.80818 2.65433 5.05336 2.67751 -0.00002 -0.00003 ( 0.21277 4.00000)
10.80818 6.22011 2.52649 2.66983 0.00008 0.00003 ( 0.21283 4.00000)
10.80818 9.78587 7.58139 2.66992 -0.00003 0.00002 ( 0.21283 4.00000)
9.26415 5.32865 10.10826 2.67754 0.00001 0.00002 ( 0.21277 4.00000)
9.26415 5.32866 5.05336 2.67757 0.00003 -0.00003 ( 0.21277 4.00000)
9.26415 8.89443 2.52649 2.66996 0.00001 -0.00001 ( 0.21283 4.00000)
9.26415 7.11154 7.58139 2.66985 -0.00003 0.00001 ( 0.21283 4.00000)
10.80818 8.00297 10.10826 2.67754 0.00001 0.00001 ( 0.21277 4.00000)
10.80818 8.00298 5.05336 2.67753 0.00000 -0.00004 ( 0.21277 4.00000)
1.54402 0.87144 4.42750 -2.69479 0.00009 0.00003 ( -0.08974 4.00000)
1.54402 4.43721 9.48240 -2.69463 0.00000 0.00011 ( -0.08974 4.00000)
12.35220 10.67732 1.89353 -2.64969 -0.00007 -0.00006 ( -0.08957 4.00000)
12.35220 10.67731 6.94843 -2.64970 0.00001 -0.00002 ( -0.08957 4.00000)
12.35220 3.54577 4.42750 -2.69458 -0.00007 -0.00002 ( -0.08974 4.00000)
12.35220 1.76288 9.48240 -2.69483 -0.00007 0.00005 ( -0.08974 4.00000)
1.54402 2.65434 1.89353 -2.64971 0.00001 0.00000 ( -0.08957 4.00000)
1.54402 2.65434 6.94843 -2.65004 0.00004 0.00017 ( -0.08957 4.00000)
1.54402 6.22009 4.42750 -2.69471 0.00005 -0.00012 ( -0.08974 4.00000)
1.54402 9.78586 9.48240 -2.69480 0.00010 0.00009 ( -0.08974 4.00000)
12.35220 5.32867 1.89353 -2.64977 -0.00001 0.00005 ( -0.08957 4.00000)
12.35220 5.32867 6.94843 -2.64972 0.00002 0.00004 ( -0.08957 4.00000)
12.35220 8.89442 4.42750 -2.69473 -0.00001 -0.00007 ( -0.08974 4.00000)
12.35220 7.11153 9.48240 -2.69470 0.00001 -0.00005 ( -0.08974 4.00000)
1.54402 8.00299 1.89353 -2.64976 -0.00004 0.00003 ( -0.08957 4.00000)
1.54402 8.00299 6.94843 -2.64957 -0.00001 -0.00003 ( -0.08957 4.00000)
4.63208 0.87144 4.42750 -2.69471 0.00005 -0.00005 ( -0.08974 4.00000)
4.63208 4.43721 9.48240 -2.69464 0.00017 0.00003 ( -0.08974 4.00000)
3.08805 10.67732 1.89353 -2.64975 0.00001 0.00001 ( -0.08957 4.00000)
3.08805 10.67731 6.94843 -2.64975 -0.00003 0.00012 ( -0.08957 4.00000)
3.08805 3.54577 4.42750 -2.69462 0.00017 -0.00006 ( -0.08974 4.00000)
3.08805 1.76288 9.48240 -2.69471 0.00012 0.00003 ( -0.08974 4.00000)
4.63208 2.65434 1.89353 -2.64975 0.00006 -0.00001 ( -0.08957 4.00000)
4.63208 2.65434 6.94843 -2.64993 -0.00006 -0.00007 ( -0.08957 4.00000)
4.63208 6.22009 4.42750 -2.69458 0.00013 -0.00001 ( -0.08974 4.00000)
4.63208 9.78586 9.48240 -2.69465 -0.00010 -0.00002 ( -0.08974 4.00000)
3.08805 5.32867 1.89353 -2.64980 -0.00002 0.00004 ( -0.08957 4.00000)
3.08805 5.32867 6.94843 -2.64983 -0.00001 0.00000 ( -0.08957 4.00000)
3.08805 8.89442 4.42750 -2.69464 -0.00012 0.00002 ( -0.08974 4.00000)
3.08805 7.11153 9.48240 -2.69465 -0.00005 0.00011 ( -0.08974 4.00000)
4.63208 8.00299 1.89353 -2.64975 0.00009 0.00000 ( -0.08957 4.00000)
4.63208 8.00299 6.94843 -2.64953 -0.00007 0.00004 ( -0.08957 4.00000)
7.72012 0.87144 4.42750 -2.69478 0.00013 0.00001 ( -0.08974 4.00000)
7.72012 4.43721 9.48240 -2.69462 0.00004 -0.00003 ( -0.08974 4.00000)
6.17610 10.67732 1.89353 -2.64978 -0.00005 0.00008 ( -0.08957 4.00000)
6.17610 10.67731 6.94843 -2.64962 0.00003 -0.00005 ( -0.08957 4.00000)
6.17610 3.54577 4.42750 -2.69463 -0.00009 -0.00011 ( -0.08974 4.00000)
6.17610 1.76288 9.48240 -2.69483 -0.00004 0.00006 ( -0.08974 4.00000)
7.72012 2.65434 1.89353 -2.64965 0.00009 0.00000 ( -0.08957 4.00000)
7.72012 2.65434 6.94843 -2.65002 -0.00004 -0.00011 ( -0.08957 4.00000)
7.72012 6.22009 4.42750 -2.69481 0.00007 0.00004 ( -0.08974 4.00000)
7.72012 9.78586 9.48240 -2.69467 0.00003 0.00012 ( -0.08974 4.00000)
6.17610 5.32867 1.89353 -2.64980 0.00001 -0.00016 ( -0.08957 4.00000)
6.17610 5.32867 6.94843 -2.64988 -0.00004 0.00002 ( -0.08957 4.00000)
6.17610 8.89442 4.42750 -2.69456 0.00023 -0.00005 ( -0.08974 4.00000)
6.17610 7.11153 9.48240 -2.69456 0.00011 0.00003 ( -0.08974 4.00000)
7.72012 8.00299 1.89353 -2.64976 -0.00010 -0.00002 ( -0.08957 4.00000)
7.72012 8.00299 6.94843 -2.64956 0.00010 0.00003 ( -0.08957 4.00000)
10.80818 0.87144 4.42750 -2.69473 0.00001 -0.00000 ( -0.08974 4.00000)
10.80818 4.43721 9.48240 -2.69472 -0.00006 -0.00005 ( -0.08974 4.00000)
9.26415 10.67732 1.89353 -2.64972 0.00008 -0.00009 ( -0.08957 4.00000)
9.26415 10.67731 6.94843 -2.64967 -0.00008 -0.00006 ( -0.08957 4.00000)
9.26415 3.54577 4.42750 -2.69467 0.00012 -0.00008 ( -0.08974 4.00000)
9.26415 1.76288 9.48240 -2.69485 -0.00001 -0.00009 ( -0.08974 4.00000)
10.80818 2.65434 1.89353 -2.64974 0.00008 -0.00002 ( -0.08957 4.00000)
10.80818 2.65434 6.94843 -2.64989 0.00003 -0.00003 ( -0.08957 4.00000)
10.80818 6.22009 4.42750 -2.69486 0.00006 0.00001 ( -0.08974 4.00000)
10.80818 9.78586 9.48240 -2.69472 0.00001 0.00001 ( -0.08974 4.00000)
9.26415 5.32867 1.89353 -2.64982 -0.00000 0.00015 ( -0.08957 4.00000)
9.26415 5.32867 6.94843 -2.64991 0.00012 0.00001 ( -0.08957 4.00000)
9.26415 8.89442 4.42750 -2.69466 -0.00015 -0.00005 ( -0.08974 4.00000)
9.26415 7.11153 9.48240 -2.69471 -0.00007 0.00008 ( -0.08974 4.00000)
10.80818 8.00299 1.89353 -2.64966 0.00008 -0.00003 ( -0.08957 4.00000)
10.80818 8.00299 6.94843 -2.64946 -0.00001 0.00004 ( -0.08957 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.09553 0.00170 0.00035
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 3.9219: real time 3.9258
HAMIL1: cpu time 12.2774: real time 12.2854
LRDIAG: cpu time 5.6519: real time 5.6505
LRDIIS: cpu time 31.1299: real time 31.1425
LRDIAG: cpu time 8.3388: real time 8.3374
--------------------------------------------
LOOP: cpu time 61.3202: real time 61.3417
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 = -22.47134431
---------------------------------------------------
free energy TOTEN = -22.47134431 eV
energy without entropy = -22.47134431
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 4.0225: real time 4.0248
HAMIL1: cpu time 12.1842: real time 12.1867
LRDIAG: cpu time 5.6812: real time 5.6806
LRDIIS: cpu time 27.8584: real time 27.8734
LRDIAG: cpu time 8.2287: real time 8.2286
MIXING: cpu time 0.0368: real time 0.0369
--------------------------------------------
LOOP: cpu time 62.7973: real time 62.8169
Broyden mixing:
rms(total) = 0.69577E+00 rms(broyden)= 0.69546E+00
rms(prec ) = 0.81999E+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 = -23.05283872
---------------------------------------------------
free energy TOTEN = -23.05283872 eV
energy without entropy = -23.05283872
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 3.9574: real time 3.9602
HAMIL1: cpu time 12.0354: real time 12.0346
LRDIAG: cpu time 5.8070: real time 5.8060
LRDIIS: cpu time 28.2732: real time 28.2914
LRDIAG: cpu time 5.3812: real time 5.3784
MIXING: cpu time 0.0421: real time 0.0422
--------------------------------------------
LOOP: cpu time 60.2795: real time 60.2951
Broyden mixing:
rms(total) = 0.41074E+00 rms(broyden)= 0.41072E+00
rms(prec ) = 0.47794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3587
2.3587
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43827037
-V(xc)+E(xc) XCENC = 0.25256169
PAW double counting = 1.95107895 -1.94891939
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.21882150
---------------------------------------------------
free energy TOTEN = -22.40237063 eV
energy without entropy = -22.40237063
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 4.0204: real time 4.0229
HAMIL1: cpu time 12.3435: real time 12.3488
LRDIAG: cpu time 5.7413: real time 5.7407
LRDIIS: cpu time 28.5298: real time 28.5502
LRDIAG: cpu time 5.4359: real time 5.4335
MIXING: cpu time 0.0418: real time 0.0420
--------------------------------------------
LOOP: cpu time 60.9186: real time 60.9431
Broyden mixing:
rms(total) = 0.64017E-01 rms(broyden)= 0.64011E-01
rms(prec ) = 0.72717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2185
2.0568 2.3803
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.32896541
-V(xc)+E(xc) XCENC = 1.41641242
PAW double counting = 10.44443649 -10.43110863
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.41261205
---------------------------------------------------
free energy TOTEN = -22.31183717 eV
energy without entropy = -22.31183717
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 4.0461: real time 4.0495
HAMIL1: cpu time 12.3947: real time 12.3961
LRDIAG: cpu time 5.7434: real time 5.7433
LRDIIS: cpu time 28.6432: real time 28.7097
LRDIAG: cpu time 5.8257: real time 5.8209
MIXING: cpu time 0.0446: real time 0.0447
--------------------------------------------
LOOP: cpu time 61.6988: real time 61.7632
Broyden mixing:
rms(total) = 0.76777E-02 rms(broyden)= 0.76759E-02
rms(prec ) = 0.83834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0145
1.4773 2.4670 2.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40539384
-V(xc)+E(xc) XCENC = 1.54773588
PAW double counting = 10.35100537 -10.33551862
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.50540031
---------------------------------------------------
free energy TOTEN = -22.34757152 eV
energy without entropy = -22.34757152
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 3.9917: real time 3.9948
HAMIL1: cpu time 12.5775: real time 12.5786
LRDIAG: cpu time 6.0665: real time 6.0665
LRDIIS: cpu time 29.7025: real time 29.7123
LRDIAG: cpu time 5.6599: real time 5.6592
MIXING: cpu time 0.0467: real time 0.0465
--------------------------------------------
LOOP: cpu time 63.1434: real time 63.1570
Broyden mixing:
rms(total) = 0.37174E-02 rms(broyden)= 0.37168E-02
rms(prec ) = 0.39945E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1056
1.0501 3.0011 1.8641 2.5072
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41759021
-V(xc)+E(xc) XCENC = 1.56127979
PAW double counting = 10.14515916 -10.12971757
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51176098
---------------------------------------------------
free energy TOTEN = -22.35262982 eV
energy without entropy = -22.35262982
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 4.2799: real time 4.2818
HAMIL1: cpu time 12.5115: real time 12.5171
LRDIAG: cpu time 5.9705: real time 5.9697
LRDIIS: cpu time 29.3817: real time 29.4030
LRDIAG: cpu time 5.5843: real time 5.5849
MIXING: cpu time 0.0657: real time 0.0658
--------------------------------------------
LOOP: cpu time 62.8905: real time 62.9191
Broyden mixing:
rms(total) = 0.73931E-03 rms(broyden)= 0.73907E-03
rms(prec ) = 0.87800E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8678
2.8243 2.4321 1.9788 0.9417 1.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42105476
-V(xc)+E(xc) XCENC = 1.56771024
PAW double counting = 9.94422279 -9.92887827
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51804883
---------------------------------------------------
free energy TOTEN = -22.35604883 eV
energy without entropy = -22.35604883
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 4.2291: real time 4.2325
HAMIL1: cpu time 13.1290: real time 13.1293
LRDIAG: cpu time 5.7418: real time 5.7414
LRDIIS: cpu time 30.0587: real time 30.0681
LRDIAG: cpu time 5.3562: real time 5.3536
MIXING: cpu time 0.0538: real time 0.0539
--------------------------------------------
LOOP: cpu time 63.3697: real time 63.3783
Broyden mixing:
rms(total) = 0.21077E-03 rms(broyden)= 0.21065E-03
rms(prec ) = 0.24661E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8559
2.9027 2.4573 1.9086 1.9086 0.9791 0.9791
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42381832
-V(xc)+E(xc) XCENC = 1.56852609
PAW double counting = 9.96785867 -9.95250577
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51599391
---------------------------------------------------
free energy TOTEN = -22.35593324 eV
energy without entropy = -22.35593324
----------------------------------------- Iteration 2( 9) ---------------------------------------
POT+DIJ: cpu time 4.8546: real time 4.8577
HAMIL1: cpu time 12.5730: real time 12.5823
LRDIAG: cpu time 5.8565: real time 5.8549
LRDIIS: cpu time 30.9498: real time 30.9602
LRDIAG: cpu time 5.6089: real time 5.6066
MIXING: cpu time 0.0940: real time 0.0940
--------------------------------------------
LOOP: cpu time 65.0951: real time 65.1114
Broyden mixing:
rms(total) = 0.54944E-04 rms(broyden)= 0.54923E-04
rms(prec ) = 0.59681E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8202
2.8846 2.4966 2.3095 1.9123 1.1855 1.0262 0.9270
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42337385
-V(xc)+E(xc) XCENC = 1.56849210
PAW double counting = 9.96790432 -9.95254365
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51648152
---------------------------------------------------
free energy TOTEN = -22.35600260 eV
energy without entropy = -22.35600260
----------------------------------------- Iteration 2( 10) ---------------------------------------
POT+DIJ: cpu time 4.0114: real time 4.0129
HAMIL1: cpu time 12.2737: real time 12.2725
LRDIAG: cpu time 6.1102: real time 6.1070
LRDIIS: cpu time 32.5663: real time 32.5731
LRDIAG: cpu time 5.8398: real time 5.8388
MIXING: cpu time 0.0592: real time 0.0593
--------------------------------------------
LOOP: cpu time 65.8409: real time 65.8439
Broyden mixing:
rms(total) = 0.19673E-04 rms(broyden)= 0.19669E-04
rms(prec ) = 0.21429E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8211
2.9081 2.5026 2.4924 2.0236 1.6436 0.9635 0.9635 1.0711
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42338275
-V(xc)+E(xc) XCENC = 1.56847575
PAW double counting = 9.96922512 -9.95386334
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51646180
---------------------------------------------------
free energy TOTEN = -22.35600702 eV
energy without entropy = -22.35600702
----------------------------------------- Iteration 2( 11) ---------------------------------------
POT+DIJ: cpu time 4.0273: real time 4.0301
HAMIL1: cpu time 12.6409: real time 12.6449
LRDIAG: cpu time 5.6627: real time 5.6624
LRDIIS: cpu time 33.4739: real time 33.4995
LRDIAG: cpu time 5.4424: real time 5.4409
MIXING: cpu time 0.1084: real time 0.1083
--------------------------------------------
LOOP: cpu time 66.5837: real time 66.6129
Broyden mixing:
rms(total) = 0.83509E-05 rms(broyden)= 0.83499E-05
rms(prec ) = 0.99749E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7888
2.9208 2.7231 2.4461 2.0799 1.8950 1.1471 1.0416 0.9617 0.8836
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42336726
-V(xc)+E(xc) XCENC = 1.56848377
PAW double counting = 9.97018580 -9.95482283
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51648941
---------------------------------------------------
free energy TOTEN = -22.35600992 eV
energy without entropy = -22.35600992
----------------------------------------- Iteration 2( 12) ---------------------------------------
POT+DIJ: cpu time 4.6620: real time 4.6641
HAMIL1: cpu time 12.2274: real time 12.2277
LRDIAG: cpu time 6.0998: real time 6.0964
LRDIIS: cpu time 34.8018: real time 34.8336
LRDIAG: cpu time 5.3506: real time 5.3492
MIXING: cpu time 0.0640: real time 0.0643
--------------------------------------------
LOOP: cpu time 67.9763: real time 68.0078
Broyden mixing:
rms(total) = 0.15153E-05 rms(broyden)= 0.15142E-05
rms(prec ) = 0.16893E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7242
2.9270 2.7035 2.4432 2.1365 1.8933 1.1638 1.1638 0.9398 0.9398 0.9313
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42337331
-V(xc)+E(xc) XCENC = 1.56848208
PAW double counting = 9.97021174 -9.95484901
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51648186
---------------------------------------------------
free energy TOTEN = -22.35601037 eV
energy without entropy = -22.35601037
----------------------------------------- Iteration 2( 13) ---------------------------------------
POT+DIJ: cpu time 4.0524: real time 4.0565
HAMIL1: cpu time 12.0235: real time 12.0299
LRDIAG: cpu time 5.9487: real time 5.9514
LRDIIS: cpu time 35.9008: real time 35.9325
LRDIAG: cpu time 5.6448: real time 5.6438
MIXING: cpu time 0.0719: real time 0.0719
--------------------------------------------
LOOP: cpu time 68.4059: real time 68.4488
Broyden mixing:
rms(total) = 0.10969E-05 rms(broyden)= 0.10967E-05
rms(prec ) = 0.12626E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6674
2.9316 2.7108 2.4429 2.1943 1.8976 1.3493 1.2023 0.9782 0.9782 0.9423
0.7136
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42337451
-V(xc)+E(xc) XCENC = 1.56848269
PAW double counting = 9.97021768 -9.95485499
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51648136
---------------------------------------------------
free energy TOTEN = -22.35601050 eV
energy without entropy = -22.35601050
----------------------------------------- Iteration 2( 14) ---------------------------------------
POT+DIJ: cpu time 4.1358: real time 4.1388
HAMIL1: cpu time 12.4135: real time 12.4201
LRDIAG: cpu time 5.8081: real time 5.8544
LRDIIS: cpu time 36.3070: real time 36.3431
LRDIAG: cpu time 5.3801: real time 5.3807
MIXING: cpu time 0.0669: real time 0.0668
--------------------------------------------
LOOP: cpu time 68.9465: real time 69.0398
Broyden mixing:
rms(total) = 0.53764E-06 rms(broyden)= 0.53754E-06
rms(prec ) = 0.59610E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6219
2.9350 2.7236 2.4450 2.2398 1.8989 1.5413 1.2192 1.0195 1.0195 0.9493
0.8052 0.6671
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42337551
-V(xc)+E(xc) XCENC = 1.56848285
PAW double counting = 9.97022225 -9.95485957
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51648050
---------------------------------------------------
free energy TOTEN = -22.35601048 eV
energy without entropy = -22.35601048
------------------------ 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 0.0321: real time 0.0320
FORNL : cpu time 15.5665: real time 15.5553
STRESS: cpu time 24.6010: real time 24.6137
FORCOR: cpu time 0.0678: real time 0.0678
OFIELD: cpu time 0.0057: real time 0.0057
FORLOC: cpu time 0.0324: real time 0.0324
FORNL : cpu time 15.5968: real time 15.5874
STRESS: cpu time 24.7244: real time 24.7348
FORCOR: cpu time 0.0678: real time 0.0679
OFIELD: cpu time 0.0109: real time 0.0109
FORNLD: cpu time 835.2374: real time 836.1638
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
0.00035 -0.00080 -0.00009 ( -0.00000 -0.00000 0.00000)
-0.00079 0.00011 48.55511 ( -0.00000 -0.00002 1.91305)
-0.00013 48.55507 -0.00015 ( 0.00000 1.91305 -0.00002)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
0.00000 -0.00001 -0.00000
-0.00001 0.00000 0.58235
-0.00000 0.58235 -0.00000
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.87145 2.52649 0.00007 2.67010 0.00002 ( 0.21283 4.00000)
1.54402 4.43722 7.58139 -0.00000 2.67006 0.00001 ( 0.21283 4.00000)
12.35220 10.67730 10.10826 0.00001 2.67775 0.00010 ( 0.21277 4.00000)
12.35220 10.67730 5.05336 -0.00005 2.67776 0.00005 ( 0.21277 4.00000)
12.35220 3.54578 2.52649 -0.00007 2.67008 -0.00004 ( 0.21283 4.00000)
12.35220 1.76289 7.58139 0.00002 2.67007 -0.00001 ( 0.21283 4.00000)
1.54402 2.65432 10.10826 0.00000 2.67772 0.00002 ( 0.21277 4.00000)
1.54402 2.65433 5.05336 0.00004 2.67779 0.00003 ( 0.21277 4.00000)
1.54402 6.22011 2.52649 -0.00001 2.67009 -0.00000 ( 0.21283 4.00000)
1.54402 9.78587 7.58139 -0.00001 2.67016 0.00005 ( 0.21283 4.00000)
12.35220 5.32865 10.10826 0.00001 2.67771 0.00002 ( 0.21277 4.00000)
12.35220 5.32866 5.05336 -0.00003 2.67774 0.00002 ( 0.21277 4.00000)
12.35220 8.89443 2.52649 0.00001 2.67007 -0.00000 ( 0.21283 4.00000)
12.35220 7.11154 7.58139 0.00003 2.67006 0.00002 ( 0.21283 4.00000)
1.54402 8.00297 10.10826 0.00003 2.67774 -0.00000 ( 0.21277 4.00000)
1.54402 8.00298 5.05336 0.00003 2.67778 -0.00000 ( 0.21277 4.00000)
4.63208 0.87145 2.52649 0.00003 2.67008 -0.00002 ( 0.21283 4.00000)
4.63208 4.43722 7.58139 0.00001 2.67009 -0.00001 ( 0.21283 4.00000)
3.08805 10.67730 10.10826 0.00002 2.67779 0.00002 ( 0.21277 4.00000)
3.08805 10.67730 5.05336 -0.00001 2.67773 -0.00005 ( 0.21277 4.00000)
3.08805 3.54578 2.52649 0.00003 2.67009 0.00001 ( 0.21283 4.00000)
3.08805 1.76289 7.58139 -0.00001 2.67007 -0.00010 ( 0.21283 4.00000)
4.63208 2.65432 10.10826 0.00000 2.67774 -0.00002 ( 0.21277 4.00000)
4.63208 2.65433 5.05336 -0.00002 2.67777 0.00001 ( 0.21277 4.00000)
4.63208 6.22011 2.52649 0.00000 2.67008 -0.00006 ( 0.21283 4.00000)
4.63208 9.78587 7.58139 0.00001 2.67007 0.00003 ( 0.21283 4.00000)
3.08805 5.32865 10.10826 0.00008 2.67776 -0.00008 ( 0.21277 4.00000)
3.08805 5.32866 5.05336 0.00003 2.67777 0.00004 ( 0.21277 4.00000)
3.08805 8.89443 2.52649 -0.00000 2.67004 0.00006 ( 0.21283 4.00000)
3.08805 7.11154 7.58139 0.00002 2.67004 -0.00002 ( 0.21283 4.00000)
4.63208 8.00297 10.10826 0.00002 2.67782 -0.00006 ( 0.21277 4.00000)
4.63208 8.00298 5.05336 0.00001 2.67786 -0.00001 ( 0.21277 4.00000)
7.72012 0.87145 2.52649 0.00006 2.67002 0.00003 ( 0.21283 4.00000)
7.72012 4.43722 7.58139 -0.00004 2.67015 0.00002 ( 0.21283 4.00000)
6.17610 10.67730 10.10826 -0.00000 2.67774 0.00005 ( 0.21277 4.00000)
6.17610 10.67730 5.05336 0.00010 2.67778 -0.00000 ( 0.21277 4.00000)
6.17610 3.54578 2.52649 0.00004 2.67009 0.00001 ( 0.21283 4.00000)
6.17610 1.76289 7.58139 -0.00006 2.67010 -0.00002 ( 0.21283 4.00000)
7.72012 2.65432 10.10826 0.00000 2.67775 -0.00000 ( 0.21277 4.00000)
7.72012 2.65433 5.05336 0.00001 2.67774 -0.00004 ( 0.21277 4.00000)
7.72012 6.22011 2.52649 0.00006 2.67013 -0.00001 ( 0.21283 4.00000)
7.72012 9.78587 7.58139 -0.00002 2.67008 0.00009 ( 0.21283 4.00000)
6.17610 5.32865 10.10826 -0.00002 2.67780 -0.00004 ( 0.21277 4.00000)
6.17610 5.32866 5.05336 -0.00000 2.67777 -0.00002 ( 0.21277 4.00000)
6.17610 8.89443 2.52649 -0.00002 2.67004 0.00002 ( 0.21283 4.00000)
6.17610 7.11154 7.58139 -0.00000 2.67001 0.00007 ( 0.21283 4.00000)
7.72012 8.00297 10.10826 -0.00001 2.67776 -0.00003 ( 0.21277 4.00000)
7.72012 8.00298 5.05336 0.00009 2.67773 -0.00003 ( 0.21277 4.00000)
10.80818 0.87145 2.52649 -0.00004 2.67006 -0.00004 ( 0.21283 4.00000)
10.80818 4.43722 7.58139 -0.00001 2.67009 0.00002 ( 0.21283 4.00000)
9.26415 10.67730 10.10826 -0.00003 2.67775 0.00010 ( 0.21277 4.00000)
9.26415 10.67730 5.05336 -0.00001 2.67769 -0.00008 ( 0.21277 4.00000)
9.26415 3.54578 2.52649 0.00005 2.67008 -0.00001 ( 0.21283 4.00000)
9.26415 1.76289 7.58139 0.00002 2.67010 -0.00008 ( 0.21283 4.00000)
10.80818 2.65432 10.10826 -0.00001 2.67779 0.00000 ( 0.21277 4.00000)
10.80818 2.65433 5.05336 -0.00002 2.67777 0.00003 ( 0.21277 4.00000)
10.80818 6.22011 2.52649 0.00002 2.67014 0.00000 ( 0.21283 4.00000)
10.80818 9.78587 7.58139 0.00000 2.67006 0.00004 ( 0.21283 4.00000)
9.26415 5.32865 10.10826 0.00001 2.67777 -0.00013 ( 0.21277 4.00000)
9.26415 5.32866 5.05336 0.00002 2.67774 -0.00000 ( 0.21277 4.00000)
9.26415 8.89443 2.52649 -0.00001 2.67007 0.00003 ( 0.21283 4.00000)
9.26415 7.11154 7.58139 0.00003 2.67000 0.00008 ( 0.21283 4.00000)
10.80818 8.00297 10.10826 -0.00005 2.67769 -0.00002 ( 0.21277 4.00000)
10.80818 8.00298 5.05336 -0.00007 2.67774 -0.00001 ( 0.21277 4.00000)
1.54402 0.87144 4.42750 0.00012 -2.69416 0.00001 ( -0.08974 4.00000)
1.54402 4.43721 9.48240 -0.00008 -2.69406 -0.00021 ( -0.08974 4.00000)
12.35220 10.67732 1.89353 0.00008 -2.64919 -0.00002 ( -0.08957 4.00000)
12.35220 10.67731 6.94843 -0.00007 -2.64937 0.00002 ( -0.08957 4.00000)
12.35220 3.54577 4.42750 -0.00010 -2.69411 -0.00008 ( -0.08974 4.00000)
12.35220 1.76288 9.48240 -0.00001 -2.69414 0.00002 ( -0.08974 4.00000)
1.54402 2.65434 1.89353 0.00002 -2.64917 -0.00005 ( -0.08957 4.00000)
1.54402 2.65434 6.94843 -0.00008 -2.64932 -0.00005 ( -0.08957 4.00000)
1.54402 6.22009 4.42750 0.00005 -2.69406 -0.00010 ( -0.08974 4.00000)
1.54402 9.78586 9.48240 0.00002 -2.69398 0.00006 ( -0.08974 4.00000)
12.35220 5.32867 1.89353 0.00001 -2.64923 -0.00000 ( -0.08957 4.00000)
12.35220 5.32867 6.94843 -0.00003 -2.64918 -0.00012 ( -0.08957 4.00000)
12.35220 8.89442 4.42750 0.00007 -2.69416 -0.00005 ( -0.08974 4.00000)
12.35220 7.11153 9.48240 -0.00005 -2.69410 0.00009 ( -0.08974 4.00000)
1.54402 8.00299 1.89353 0.00003 -2.64927 0.00001 ( -0.08957 4.00000)
1.54402 8.00299 6.94843 0.00006 -2.64935 0.00016 ( -0.08957 4.00000)
4.63208 0.87144 4.42750 0.00009 -2.69397 -0.00009 ( -0.08974 4.00000)
4.63208 4.43721 9.48240 0.00002 -2.69394 0.00001 ( -0.08974 4.00000)
3.08805 10.67732 1.89353 -0.00001 -2.64913 0.00015 ( -0.08957 4.00000)
3.08805 10.67731 6.94843 0.00003 -2.64912 -0.00011 ( -0.08957 4.00000)
3.08805 3.54577 4.42750 0.00002 -2.69403 -0.00003 ( -0.08974 4.00000)
3.08805 1.76288 9.48240 0.00004 -2.69413 -0.00011 ( -0.08974 4.00000)
4.63208 2.65434 1.89353 -0.00011 -2.64925 -0.00002 ( -0.08957 4.00000)
4.63208 2.65434 6.94843 0.00002 -2.64928 -0.00000 ( -0.08957 4.00000)
4.63208 6.22009 4.42750 0.00012 -2.69398 0.00013 ( -0.08974 4.00000)
4.63208 9.78586 9.48240 -0.00005 -2.69408 0.00001 ( -0.08974 4.00000)
3.08805 5.32867 1.89353 0.00014 -2.64923 -0.00004 ( -0.08957 4.00000)
3.08805 5.32867 6.94843 -0.00001 -2.64929 -0.00005 ( -0.08957 4.00000)
3.08805 8.89442 4.42750 0.00014 -2.69412 0.00011 ( -0.08974 4.00000)
3.08805 7.11153 9.48240 0.00010 -2.69406 0.00007 ( -0.08974 4.00000)
4.63208 8.00299 1.89353 0.00004 -2.64910 0.00002 ( -0.08957 4.00000)
4.63208 8.00299 6.94843 -0.00011 -2.64929 0.00002 ( -0.08957 4.00000)
7.72012 0.87144 4.42750 0.00010 -2.69417 0.00012 ( -0.08974 4.00000)
7.72012 4.43721 9.48240 -0.00009 -2.69406 -0.00009 ( -0.08974 4.00000)
6.17610 10.67732 1.89353 0.00017 -2.64905 0.00005 ( -0.08957 4.00000)
6.17610 10.67731 6.94843 -0.00010 -2.64936 -0.00004 ( -0.08957 4.00000)
6.17610 3.54577 4.42750 0.00014 -2.69411 -0.00008 ( -0.08974 4.00000)
6.17610 1.76288 9.48240 0.00004 -2.69407 -0.00005 ( -0.08974 4.00000)
7.72012 2.65434 1.89353 0.00005 -2.64901 -0.00000 ( -0.08957 4.00000)
7.72012 2.65434 6.94843 -0.00008 -2.64929 -0.00009 ( -0.08957 4.00000)
7.72012 6.22009 4.42750 0.00014 -2.69405 -0.00005 ( -0.08974 4.00000)
7.72012 9.78586 9.48240 0.00007 -2.69403 -0.00006 ( -0.08974 4.00000)
6.17610 5.32867 1.89353 -0.00015 -2.64918 0.00007 ( -0.08957 4.00000)
6.17610 5.32867 6.94843 -0.00008 -2.64924 0.00005 ( -0.08957 4.00000)
6.17610 8.89442 4.42750 0.00009 -2.69400 -0.00008 ( -0.08974 4.00000)
6.17610 7.11153 9.48240 -0.00008 -2.69402 0.00019 ( -0.08974 4.00000)
7.72012 8.00299 1.89353 0.00001 -2.64925 0.00001 ( -0.08957 4.00000)
7.72012 8.00299 6.94843 0.00001 -2.64937 0.00019 ( -0.08957 4.00000)
10.80818 0.87144 4.42750 -0.00001 -2.69421 -0.00002 ( -0.08974 4.00000)
10.80818 4.43721 9.48240 -0.00001 -2.69415 -0.00000 ( -0.08974 4.00000)
9.26415 10.67732 1.89353 -0.00008 -2.64907 0.00021 ( -0.08957 4.00000)
9.26415 10.67731 6.94843 0.00011 -2.64926 -0.00013 ( -0.08957 4.00000)
9.26415 3.54577 4.42750 -0.00004 -2.69419 0.00007 ( -0.08974 4.00000)
9.26415 1.76288 9.48240 -0.00010 -2.69417 -0.00002 ( -0.08974 4.00000)
10.80818 2.65434 1.89353 0.00000 -2.64915 -0.00010 ( -0.08957 4.00000)
10.80818 2.65434 6.94843 0.00002 -2.64922 0.00006 ( -0.08957 4.00000)
10.80818 6.22009 4.42750 -0.00010 -2.69412 0.00017 ( -0.08974 4.00000)
10.80818 9.78586 9.48240 -0.00012 -2.69412 0.00007 ( -0.08974 4.00000)
9.26415 5.32867 1.89353 0.00012 -2.64916 -0.00004 ( -0.08957 4.00000)
9.26415 5.32867 6.94843 -0.00003 -2.64927 0.00007 ( -0.08957 4.00000)
9.26415 8.89442 4.42750 0.00002 -2.69412 0.00008 ( -0.08974 4.00000)
9.26415 7.11153 9.48240 0.00008 -2.69415 0.00007 ( -0.08974 4.00000)
10.80818 8.00299 1.89353 -0.00001 -2.64907 0.00009 ( -0.08957 4.00000)
10.80818 8.00299 6.94843 0.00004 -2.64934 0.00007 ( -0.08957 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00100 0.14483 0.00058
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 3.8885: real time 3.8946
HAMIL1: cpu time 12.1312: real time 12.1379
LRDIAG: cpu time 5.6608: real time 5.6586
LRDIIS: cpu time 31.0460: real time 31.0795
LRDIAG: cpu time 7.9340: real time 7.9328
--------------------------------------------
LOOP: cpu time 60.6608: real time 60.7036
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 = -23.41716880
---------------------------------------------------
free energy TOTEN = -23.41716880 eV
energy without entropy = -23.41716880
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 3.9919: real time 3.9966
HAMIL1: cpu time 12.1491: real time 12.1580
LRDIAG: cpu time 5.6358: real time 5.6351
LRDIIS: cpu time 27.5873: real time 27.6112
LRDIAG: cpu time 8.0022: real time 8.0029
MIXING: cpu time 0.0406: real time 0.0407
--------------------------------------------
LOOP: cpu time 62.1945: real time 62.2318
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 = -24.13098079
---------------------------------------------------
free energy TOTEN = -24.13098079 eV
energy without entropy = -24.13098079
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 3.8970: real time 3.9007
HAMIL1: cpu time 12.2042: real time 12.2098
LRDIAG: cpu time 5.6315: real time 5.6340
LRDIIS: cpu time 27.8241: real time 27.8447
LRDIAG: cpu time 5.4485: real time 5.4490
MIXING: cpu time 0.0558: real time 0.0559
--------------------------------------------
LOOP: cpu time 59.9409: real time 59.9738
Broyden mixing:
rms(total) = 0.41480E+00 rms(broyden)= 0.41478E+00
rms(prec ) = 0.48105E+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 = -0.43515617
-V(xc)+E(xc) XCENC = 0.25508549
PAW double counting = 1.95325860 -1.95088307
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.33047886
---------------------------------------------------
free energy TOTEN = -23.50817402 eV
energy without entropy = -23.50817402
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 4.4365: real time 4.4404
HAMIL1: cpu time 12.2168: real time 12.2244
LRDIAG: cpu time 5.6644: real time 5.6635
LRDIIS: cpu time 28.6789: real time 28.7022
LRDIAG: cpu time 5.4181: real time 5.4163
MIXING: cpu time 0.0629: real time 0.0628
--------------------------------------------
LOOP: cpu time 61.3175: real time 61.3489
Broyden mixing:
rms(total) = 0.62753E-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= 2.1973
1.9977 2.3970
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33621439
-V(xc)+E(xc) XCENC = 1.44143796
PAW double counting = 10.67311250 -10.65847497
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.54640739
---------------------------------------------------
free energy TOTEN = -23.42654629 eV
energy without entropy = -23.42654629
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 4.2662: real time 4.2689
HAMIL1: cpu time 12.3904: real time 12.3937
LRDIAG: cpu time 5.7013: real time 5.6996
LRDIIS: cpu time 28.9313: real time 28.9546
LRDIAG: cpu time 5.4450: real time 5.4423
MIXING: cpu time 0.0619: real time 0.0619
--------------------------------------------
LOOP: cpu time 61.6348: real time 61.6575
Broyden mixing:
rms(total) = 0.91942E-02 rms(broyden)= 0.91921E-02
rms(prec ) = 0.10188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0013
1.4507 2.4388 2.1142
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41192595
-V(xc)+E(xc) XCENC = 1.56740818
PAW double counting = 10.74537909 -10.72861268
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.63154475
---------------------------------------------------
free energy TOTEN = -23.45929611 eV
energy without entropy = -23.45929611
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 4.3971: real time 4.3997
HAMIL1: cpu time 12.2970: real time 12.3028
LRDIAG: cpu time 5.6871: real time 5.6852
LRDIIS: cpu time 29.7985: real time 29.8249
LRDIAG: cpu time 5.4580: real time 5.4558
MIXING: cpu time 0.0611: real time 0.0611
--------------------------------------------
LOOP: cpu time 62.5491: real time 62.5806
Broyden mixing:
rms(total) = 0.37709E-02 rms(broyden)= 0.37701E-02
rms(prec ) = 0.40988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8917
0.9836 2.4476 2.4476 1.6879
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42185564
-V(xc)+E(xc) XCENC = 1.58125756
PAW double counting = 10.53700240 -10.52025351
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64086637
---------------------------------------------------
free energy TOTEN = -23.46471556 eV
energy without entropy = -23.46471556
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 4.2791: real time 4.2824
HAMIL1: cpu time 12.4698: real time 12.4702
LRDIAG: cpu time 5.8041: real time 5.8028
LRDIIS: cpu time 30.1882: real time 30.2117
LRDIAG: cpu time 5.4699: real time 5.4678
MIXING: cpu time 0.0620: real time 0.0621
--------------------------------------------
LOOP: cpu time 63.1336: real time 63.1574
Broyden mixing:
rms(total) = 0.13307E-02 rms(broyden)= 0.13305E-02
rms(prec ) = 0.15304E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8903
2.7838 2.4176 1.9808 0.9693 1.2999
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42499904
-V(xc)+E(xc) XCENC = 1.58591623
PAW double counting = 10.41550706 -10.39881701
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64457209
---------------------------------------------------
free energy TOTEN = -23.46696484 eV
energy without entropy = -23.46696484
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 4.4517: real time 4.4535
HAMIL1: cpu time 12.4777: real time 12.4805
LRDIAG: cpu time 5.7684: real time 5.7671
LRDIIS: cpu time 30.7725: real time 30.8322
LRDIAG: cpu time 5.4630: real time 5.4646
MIXING: cpu time 0.0460: real time 0.0469
--------------------------------------------
LOOP: cpu time 63.8395: real time 63.9160
Broyden mixing:
rms(total) = 0.18925E-03 rms(broyden)= 0.18907E-03
rms(prec ) = 0.21664E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7863
2.8714 2.4548 1.9271 1.3891 1.0377 1.0377
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42942471
-V(xc)+E(xc) XCENC = 1.58931409
PAW double counting = 10.36687443 -10.35021212
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64464995
---------------------------------------------------
free energy TOTEN = -23.46809827 eV
energy without entropy = -23.46809827
----------------------------------------- Iteration 3( 9) ---------------------------------------
POT+DIJ: cpu time 3.4501: real time 3.4649
HAMIL1: cpu time 12.5202: real time 12.5367
LRDIAG: cpu time 5.9048: real time 5.9075
LRDIIS: cpu time 31.2060: real time 31.2532
LRDIAG: cpu time 5.4504: real time 5.4521
MIXING: cpu time 0.0424: real time 0.0424
--------------------------------------------
LOOP: cpu time 63.4211: real time 63.5067
Broyden mixing:
rms(total) = 0.95695E-04 rms(broyden)= 0.95677E-04
rms(prec ) = 0.10373E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8016
2.8506 2.4000 2.2156 1.8522 1.2700 1.0775 0.9451
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42908042
-V(xc)+E(xc) XCENC = 1.58930022
PAW double counting = 10.36284848 -10.34618430
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64506262
---------------------------------------------------
free energy TOTEN = -23.46817865 eV
energy without entropy = -23.46817865
----------------------------------------- Iteration 3( 10) ---------------------------------------
POT+DIJ: cpu time 4.3425: real time 4.3474
HAMIL1: cpu time 12.5396: real time 12.5539
LRDIAG: cpu time 5.7749: real time 5.7779
LRDIIS: cpu time 32.4697: real time 32.5233
LRDIAG: cpu time 5.1553: real time 5.1567
MIXING: cpu time 0.0421: real time 0.0422
--------------------------------------------
LOOP: cpu time 65.1589: real time 65.2390
Broyden mixing:
rms(total) = 0.26624E-04 rms(broyden)= 0.26617E-04
rms(prec ) = 0.31149E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8036
2.9556 2.5467 2.3662 2.0145 1.2844 1.2844 0.9886 0.9886
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42922599
-V(xc)+E(xc) XCENC = 1.58935826
PAW double counting = 10.36583554 -10.34916777
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64498550
---------------------------------------------------
free energy TOTEN = -23.46818545 eV
energy without entropy = -23.46818545
----------------------------------------- Iteration 3( 11) ---------------------------------------
POT+DIJ: cpu time 4.3481: real time 4.3531
HAMIL1: cpu time 12.5269: real time 12.5430
LRDIAG: cpu time 5.7765: real time 5.7811
LRDIIS: cpu time 33.3085: real time 33.3591
LRDIAG: cpu time 5.4527: real time 5.4541
MIXING: cpu time 0.0478: real time 0.0479
--------------------------------------------
LOOP: cpu time 66.3128: real time 66.3928
Broyden mixing:
rms(total) = 0.14343E-04 rms(broyden)= 0.14341E-04
rms(prec ) = 0.17353E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7204
2.9428 2.6541 2.4256 1.9726 1.4159 1.2447 1.0638 0.9770 0.7869
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42915603
-V(xc)+E(xc) XCENC = 1.58934696
PAW double counting = 10.36621558 -10.34954673
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64505379
---------------------------------------------------
free energy TOTEN = -23.46819401 eV
energy without entropy = -23.46819401
----------------------------------------- Iteration 3( 12) ---------------------------------------
POT+DIJ: cpu time 4.3935: real time 4.3987
HAMIL1: cpu time 12.8044: real time 12.8194
LRDIAG: cpu time 5.6869: real time 5.6909
LRDIIS: cpu time 35.1664: real time 35.2179
LRDIAG: cpu time 5.5359: real time 5.5376
MIXING: cpu time 0.0515: real time 0.0516
--------------------------------------------
LOOP: cpu time 68.4871: real time 68.5674
Broyden mixing:
rms(total) = 0.42661E-05 rms(broyden)= 0.42654E-05
rms(prec ) = 0.48996E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7385
2.9825 2.6690 2.4579 2.1265 1.8789 1.3156 0.9774 0.9774 0.9999 0.9999
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42917630
-V(xc)+E(xc) XCENC = 1.58934942
PAW double counting = 10.36644244 -10.34977370
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64503449
---------------------------------------------------
free energy TOTEN = -23.46819262 eV
energy without entropy = -23.46819262
----------------------------------------- Iteration 3( 13) ---------------------------------------
POT+DIJ: cpu time 4.3806: real time 4.3860
HAMIL1: cpu time 12.4800: real time 12.4880
LRDIAG: cpu time 5.6531: real time 5.6562
LRDIIS: cpu time 36.0177: real time 36.0725
LRDIAG: cpu time 5.4434: real time 5.4462
MIXING: cpu time 0.0747: real time 0.0747
--------------------------------------------
LOOP: cpu time 68.8785: real time 68.9557
Broyden mixing:
rms(total) = 0.23010E-05 rms(broyden)= 0.23008E-05
rms(prec ) = 0.28444E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7028
3.0337 2.7522 2.4244 2.2855 1.9340 1.2718 1.2718 1.0190 1.0190 0.9574
0.7617
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42918306
-V(xc)+E(xc) XCENC = 1.58935224
PAW double counting = 10.36658878 -10.34992012
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64503077
---------------------------------------------------
free energy TOTEN = -23.46819293 eV
energy without entropy = -23.46819293
----------------------------------------- Iteration 3( 14) ---------------------------------------
POT+DIJ: cpu time 4.5069: real time 4.5125
HAMIL1: cpu time 12.4991: real time 12.5158
LRDIAG: cpu time 5.7892: real time 5.7925
LRDIIS: cpu time 37.3548: real time 37.4135
LRDIAG: cpu time 5.4592: real time 5.4603
MIXING: cpu time 0.0811: real time 0.0812
--------------------------------------------
LOOP: cpu time 70.5441: real time 70.6326
Broyden mixing:
rms(total) = 0.54934E-06 rms(broyden)= 0.54847E-06
rms(prec ) = 0.61335E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6459
3.0249 2.7681 2.4209 2.3013 1.9488 1.3019 1.3019 1.0528 1.0528 0.9466
0.8639 0.7665
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42918354
-V(xc)+E(xc) XCENC = 1.58935155
PAW double counting = 10.36659033 -10.34992171
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64502947
---------------------------------------------------
free energy TOTEN = -23.46819285 eV
energy without entropy = -23.46819285
------------------------ 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 0.0310: real time 0.0311
FORNL : cpu time 15.5501: real time 15.5537
STRESS: cpu time 24.7966: real time 24.8735
FORCOR: cpu time 0.0717: real time 0.0719
OFIELD: cpu time 0.0136: real time 0.0136
FORLOC: cpu time 0.0338: real time 0.0338
FORNL : cpu time 15.5794: real time 15.6253
STRESS: cpu time 24.7720: real time 24.8478
FORCOR: cpu time 0.0702: real time 0.0702
OFIELD: cpu time 0.0092: real time 0.0092
FORNLD: cpu time 809.1397: real time 810.5897
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
43.46447 0.00182 -0.00086 ( 1.94661 0.00001 -0.00000)
0.00181 43.46136 -0.00013 ( 0.00001 1.94658 -0.00001)
-0.00085 -0.00011-81.60556 ( -0.00000 -0.00001 -3.82881)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.52130 0.00002 -0.00001
0.00002 0.52126 -0.00000
-0.00001 -0.00000 -0.97874
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.87145 2.52649 -0.00002 -0.00008 2.62968 ( 0.21283 4.00000)
1.54402 4.43722 7.58139 0.00013 -0.00003 2.62959 ( 0.21283 4.00000)
12.35220 10.67730 10.10826 -0.00001 0.00001 2.90864 ( 0.21277 4.00000)
12.35220 10.67730 5.05336 0.00008 0.00002 2.90862 ( 0.21277 4.00000)
12.35220 3.54578 2.52649 0.00006 -0.00007 2.62954 ( 0.21283 4.00000)
12.35220 1.76289 7.58139 0.00005 -0.00006 2.62960 ( 0.21283 4.00000)
1.54402 2.65432 10.10826 0.00002 -0.00004 2.90849 ( 0.21277 4.00000)
1.54402 2.65433 5.05336 -0.00004 -0.00007 2.90865 ( 0.21277 4.00000)
1.54402 6.22011 2.52649 0.00006 0.00007 2.62956 ( 0.21283 4.00000)
1.54402 9.78587 7.58139 -0.00003 0.00008 2.62952 ( 0.21283 4.00000)
12.35220 5.32865 10.10826 -0.00001 -0.00001 2.90850 ( 0.21277 4.00000)
12.35220 5.32866 5.05336 0.00001 0.00011 2.90856 ( 0.21277 4.00000)
12.35220 8.89443 2.52649 0.00006 0.00011 2.62966 ( 0.21283 4.00000)
12.35220 7.11154 7.58139 0.00004 -0.00002 2.62960 ( 0.21283 4.00000)
1.54402 8.00297 10.10826 0.00004 0.00000 2.90857 ( 0.21277 4.00000)
1.54402 8.00298 5.05336 0.00002 0.00005 2.90856 ( 0.21277 4.00000)
4.63208 0.87145 2.52649 -0.00007 -0.00006 2.62964 ( 0.21283 4.00000)
4.63208 4.43722 7.58139 -0.00000 -0.00002 2.62960 ( 0.21283 4.00000)
3.08805 10.67730 10.10826 -0.00007 0.00011 2.90872 ( 0.21277 4.00000)
3.08805 10.67730 5.05336 0.00006 -0.00001 2.90861 ( 0.21277 4.00000)
3.08805 3.54578 2.52649 0.00002 -0.00003 2.62963 ( 0.21283 4.00000)
3.08805 1.76289 7.58139 0.00005 -0.00014 2.62959 ( 0.21283 4.00000)
4.63208 2.65432 10.10826 0.00006 -0.00004 2.90849 ( 0.21277 4.00000)
4.63208 2.65433 5.05336 -0.00005 -0.00005 2.90859 ( 0.21277 4.00000)
4.63208 6.22011 2.52649 -0.00012 0.00003 2.62963 ( 0.21283 4.00000)
4.63208 9.78587 7.58139 0.00011 0.00003 2.62963 ( 0.21283 4.00000)
3.08805 5.32865 10.10826 0.00006 -0.00000 2.90845 ( 0.21277 4.00000)
3.08805 5.32866 5.05336 0.00013 0.00009 2.90864 ( 0.21277 4.00000)
3.08805 8.89443 2.52649 -0.00001 0.00007 2.62962 ( 0.21283 4.00000)
3.08805 7.11154 7.58139 -0.00005 -0.00000 2.62965 ( 0.21283 4.00000)
4.63208 8.00297 10.10826 0.00007 0.00006 2.90867 ( 0.21277 4.00000)
4.63208 8.00298 5.05336 -0.00004 0.00002 2.90858 ( 0.21277 4.00000)
7.72012 0.87145 2.52649 -0.00010 -0.00011 2.62972 ( 0.21283 4.00000)
7.72012 4.43722 7.58139 0.00000 0.00001 2.62955 ( 0.21283 4.00000)
6.17610 10.67730 10.10826 -0.00002 0.00005 2.90865 ( 0.21277 4.00000)
6.17610 10.67730 5.05336 0.00004 0.00001 2.90858 ( 0.21277 4.00000)
6.17610 3.54578 2.52649 -0.00011 0.00002 2.62967 ( 0.21283 4.00000)
6.17610 1.76289 7.58139 0.00001 -0.00012 2.62959 ( 0.21283 4.00000)
7.72012 2.65432 10.10826 0.00001 -0.00011 2.90850 ( 0.21277 4.00000)
7.72012 2.65433 5.05336 -0.00007 -0.00004 2.90858 ( 0.21277 4.00000)
7.72012 6.22011 2.52649 -0.00000 0.00005 2.62956 ( 0.21283 4.00000)
7.72012 9.78587 7.58139 -0.00001 0.00004 2.62957 ( 0.21283 4.00000)
6.17610 5.32865 10.10826 -0.00004 -0.00006 2.90853 ( 0.21277 4.00000)
6.17610 5.32866 5.05336 -0.00002 0.00003 2.90862 ( 0.21277 4.00000)
6.17610 8.89443 2.52649 -0.00000 0.00000 2.62963 ( 0.21283 4.00000)
6.17610 7.11154 7.58139 -0.00002 0.00002 2.62960 ( 0.21283 4.00000)
7.72012 8.00297 10.10826 -0.00000 -0.00004 2.90858 ( 0.21277 4.00000)
7.72012 8.00298 5.05336 -0.00008 0.00007 2.90861 ( 0.21277 4.00000)
10.80818 0.87145 2.52649 -0.00005 -0.00012 2.62970 ( 0.21283 4.00000)
10.80818 4.43722 7.58139 -0.00000 -0.00006 2.62959 ( 0.21283 4.00000)
9.26415 10.67730 10.10826 -0.00005 0.00003 2.90865 ( 0.21277 4.00000)
9.26415 10.67730 5.05336 0.00004 -0.00001 2.90859 ( 0.21277 4.00000)
9.26415 3.54578 2.52649 0.00001 -0.00005 2.62958 ( 0.21283 4.00000)
9.26415 1.76289 7.58139 -0.00006 -0.00014 2.62957 ( 0.21283 4.00000)
10.80818 2.65432 10.10826 0.00009 -0.00004 2.90843 ( 0.21277 4.00000)
10.80818 2.65433 5.05336 -0.00001 0.00000 2.90864 ( 0.21277 4.00000)
10.80818 6.22011 2.52649 -0.00001 0.00010 2.62956 ( 0.21283 4.00000)
10.80818 9.78587 7.58139 0.00008 0.00003 2.62962 ( 0.21283 4.00000)
9.26415 5.32865 10.10826 -0.00007 0.00001 2.90848 ( 0.21277 4.00000)
9.26415 5.32866 5.05336 -0.00001 0.00011 2.90863 ( 0.21277 4.00000)
9.26415 8.89443 2.52649 0.00002 0.00006 2.62965 ( 0.21283 4.00000)
9.26415 7.11154 7.58139 -0.00003 -0.00001 2.62964 ( 0.21283 4.00000)
10.80818 8.00297 10.10826 0.00001 0.00008 2.90857 ( 0.21277 4.00000)
10.80818 8.00298 5.05336 -0.00003 0.00009 2.90854 ( 0.21277 4.00000)
1.54402 0.87144 4.42750 -0.00017 -0.00001 -2.73176 ( -0.08974 4.00000)
1.54402 4.43721 9.48240 0.00031 0.00009 -2.73193 ( -0.08974 4.00000)
12.35220 10.67732 1.89353 0.00015 0.00016 -2.80301 ( -0.08957 4.00000)
12.35220 10.67731 6.94843 0.00002 -0.00003 -2.80295 ( -0.08957 4.00000)
12.35220 3.54577 4.42750 0.00013 -0.00010 -2.73192 ( -0.08974 4.00000)
12.35220 1.76288 9.48240 -0.00005 0.00011 -2.73200 ( -0.08974 4.00000)
1.54402 2.65434 1.89353 0.00003 -0.00000 -2.80307 ( -0.08957 4.00000)
1.54402 2.65434 6.94843 -0.00003 0.00006 -2.80304 ( -0.08957 4.00000)
1.54402 6.22009 4.42750 -0.00006 0.00006 -2.73204 ( -0.08974 4.00000)
1.54402 9.78586 9.48240 0.00009 0.00008 -2.73178 ( -0.08974 4.00000)
12.35220 5.32867 1.89353 0.00008 -0.00002 -2.80328 ( -0.08957 4.00000)
12.35220 5.32867 6.94843 -0.00010 0.00012 -2.80304 ( -0.08957 4.00000)
12.35220 8.89442 4.42750 0.00000 0.00010 -2.73210 ( -0.08974 4.00000)
12.35220 7.11153 9.48240 0.00004 0.00009 -2.73196 ( -0.08974 4.00000)
1.54402 8.00299 1.89353 -0.00013 0.00002 -2.80300 ( -0.08957 4.00000)
1.54402 8.00299 6.94843 -0.00006 -0.00001 -2.80328 ( -0.08957 4.00000)
4.63208 0.87144 4.42750 0.00000 -0.00004 -2.73192 ( -0.08974 4.00000)
4.63208 4.43721 9.48240 0.00001 0.00009 -2.73186 ( -0.08974 4.00000)
3.08805 10.67732 1.89353 -0.00010 0.00010 -2.80289 ( -0.08957 4.00000)
3.08805 10.67731 6.94843 -0.00007 0.00006 -2.80294 ( -0.08957 4.00000)
3.08805 3.54577 4.42750 0.00007 -0.00006 -2.73200 ( -0.08974 4.00000)
3.08805 1.76288 9.48240 -0.00001 -0.00008 -2.73201 ( -0.08974 4.00000)
4.63208 2.65434 1.89353 -0.00005 0.00006 -2.80306 ( -0.08957 4.00000)
4.63208 2.65434 6.94843 -0.00007 0.00002 -2.80307 ( -0.08957 4.00000)
4.63208 6.22009 4.42750 -0.00021 -0.00015 -2.73187 ( -0.08974 4.00000)
4.63208 9.78586 9.48240 0.00033 0.00010 -2.73175 ( -0.08974 4.00000)
3.08805 5.32867 1.89353 0.00008 0.00004 -2.80308 ( -0.08957 4.00000)
3.08805 5.32867 6.94843 0.00004 0.00002 -2.80310 ( -0.08957 4.00000)
3.08805 8.89442 4.42750 0.00010 0.00007 -2.73204 ( -0.08974 4.00000)
3.08805 7.11153 9.48240 -0.00023 0.00017 -2.73199 ( -0.08974 4.00000)
4.63208 8.00299 1.89353 -0.00008 -0.00007 -2.80296 ( -0.08957 4.00000)
4.63208 8.00299 6.94843 -0.00003 0.00005 -2.80293 ( -0.08957 4.00000)
7.72012 0.87144 4.42750 -0.00015 -0.00009 -2.73181 ( -0.08974 4.00000)
7.72012 4.43721 9.48240 0.00020 0.00009 -2.73187 ( -0.08974 4.00000)
6.17610 10.67732 1.89353 0.00017 -0.00002 -2.80301 ( -0.08957 4.00000)
6.17610 10.67731 6.94843 -0.00005 -0.00006 -2.80309 ( -0.08957 4.00000)
6.17610 3.54577 4.42750 -0.00001 0.00008 -2.73195 ( -0.08974 4.00000)
6.17610 1.76288 9.48240 -0.00006 -0.00004 -2.73198 ( -0.08974 4.00000)
7.72012 2.65434 1.89353 -0.00004 -0.00017 -2.80305 ( -0.08957 4.00000)
7.72012 2.65434 6.94843 -0.00005 0.00006 -2.80314 ( -0.08957 4.00000)
7.72012 6.22009 4.42750 -0.00006 -0.00003 -2.73201 ( -0.08974 4.00000)
7.72012 9.78586 9.48240 0.00013 0.00019 -2.73193 ( -0.08974 4.00000)
6.17610 5.32867 1.89353 0.00005 -0.00004 -2.80312 ( -0.08957 4.00000)
6.17610 5.32867 6.94843 -0.00009 0.00006 -2.80293 ( -0.08957 4.00000)
6.17610 8.89442 4.42750 0.00008 -0.00008 -2.73189 ( -0.08974 4.00000)
6.17610 7.11153 9.48240 -0.00006 0.00021 -2.73189 ( -0.08974 4.00000)
7.72012 8.00299 1.89353 -0.00015 0.00005 -2.80295 ( -0.08957 4.00000)
7.72012 8.00299 6.94843 -0.00010 -0.00012 -2.80316 ( -0.08957 4.00000)
10.80818 0.87144 4.42750 -0.00010 -0.00018 -2.73190 ( -0.08974 4.00000)
10.80818 4.43721 9.48240 0.00009 0.00003 -2.73194 ( -0.08974 4.00000)
9.26415 10.67732 1.89353 0.00002 0.00001 -2.80304 ( -0.08957 4.00000)
9.26415 10.67731 6.94843 -0.00008 -0.00006 -2.80286 ( -0.08957 4.00000)
9.26415 3.54577 4.42750 -0.00001 -0.00012 -2.73193 ( -0.08974 4.00000)
9.26415 1.76288 9.48240 -0.00015 0.00017 -2.73187 ( -0.08974 4.00000)
10.80818 2.65434 1.89353 0.00001 0.00002 -2.80309 ( -0.08957 4.00000)
10.80818 2.65434 6.94843 0.00010 -0.00007 -2.80316 ( -0.08957 4.00000)
10.80818 6.22009 4.42750 -0.00002 -0.00004 -2.73192 ( -0.08974 4.00000)
10.80818 9.78586 9.48240 0.00022 0.00009 -2.73187 ( -0.08974 4.00000)
9.26415 5.32867 1.89353 -0.00008 0.00006 -2.80303 ( -0.08957 4.00000)
9.26415 5.32867 6.94843 0.00002 0.00011 -2.80310 ( -0.08957 4.00000)
9.26415 8.89442 4.42750 0.00009 -0.00005 -2.73198 ( -0.08974 4.00000)
9.26415 7.11153 9.48240 -0.00015 0.00002 -2.73204 ( -0.08974 4.00000)
10.80818 8.00299 1.89353 -0.00016 0.00011 -2.80304 ( -0.08957 4.00000)
10.80818 8.00299 6.94843 -0.00012 0.00013 -2.80302 ( -0.08957 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00034 0.00143 0.10285
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.006379 -0.000005 -0.000002
-0.000016 7.002547 -0.000030
-0.000011 -0.000006 7.303627
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.006379 -0.000005 -0.000002
-0.000016 7.002547 -0.000030
-0.000011 -0.000006 7.303627
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00119 0.00166 -0.00052 0.00039 0.00066 48.56007
y 0.00035 0.00011 -0.00015 -0.00079 48.55507 -0.00009
z 43.46447 43.46136 -81.60556 0.00181 -0.00011 -0.00086
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00001 0.00002 -0.00001 0.00000 0.00001 0.58241
y 0.00000 0.00000 -0.00000 -0.00001 0.58235 -0.00000
z 0.52130 0.52126 -0.97874 0.00002 -0.00000 -0.00001
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 2.66914 0.00001 -0.00005
2 0.00006 2.66897 0.00001
3 -0.00002 -0.00009 2.62887
ion 2
1 2.66910 -0.00006 -0.00000
2 -0.00001 2.66893 0.00001
3 0.00014 -0.00004 2.62879
ion 3
1 2.67683 -0.00002 0.00004
2 0.00001 2.67661 0.00010
3 -0.00001 0.00000 2.90783
ion 4
1 2.67676 -0.00003 -0.00002
2 -0.00006 2.67663 0.00004
3 0.00008 0.00001 2.90782
ion 5
1 2.66916 0.00001 -0.00001
2 -0.00008 2.66895 -0.00005
3 0.00006 -0.00009 2.62874
ion 6
1 2.66913 0.00002 0.00002
2 0.00001 2.66894 -0.00001
3 0.00005 -0.00007 2.62879
ion 7
1 2.67678 -0.00001 0.00007
2 -0.00001 2.67659 0.00002
3 0.00003 -0.00006 2.90768
ion 8
1 2.67672 -0.00001 0.00005
2 0.00004 2.67666 0.00003
3 -0.00003 -0.00008 2.90785
ion 9
1 2.66916 0.00005 0.00005
2 -0.00001 2.66896 -0.00001
3 0.00006 0.00006 2.62876
ion 10
1 2.66914 -0.00001 -0.00002
2 -0.00002 2.66903 0.00005
3 -0.00003 0.00007 2.62871
ion 11
1 2.67682 -0.00001 0.00007
2 0.00000 2.67658 0.00001
3 -0.00001 -0.00002 2.90769
ion 12
1 2.67682 -0.00003 -0.00001
2 -0.00004 2.67661 0.00001
3 0.00001 0.00010 2.90776
ion 13
1 2.66915 0.00007 -0.00002
2 -0.00000 2.66893 -0.00001
3 0.00006 0.00010 2.62886
ion 14
1 2.66914 0.00001 -0.00007
2 0.00003 2.66893 0.00002
3 0.00005 -0.00004 2.62879
ion 15
1 2.67689 -0.00003 0.00001
2 0.00002 2.67661 -0.00001
3 0.00004 -0.00001 2.90777
ion 16
1 2.67677 0.00004 -0.00005
2 0.00003 2.67664 -0.00001
3 0.00002 0.00004 2.90775
ion 17
1 2.66908 -0.00003 0.00003
2 0.00003 2.66895 -0.00002
3 -0.00007 -0.00007 2.62884
ion 18
1 2.66907 -0.00002 0.00001
2 -0.00000 2.66895 -0.00002
3 0.00000 -0.00003 2.62879
ion 19
1 2.67681 0.00005 0.00010
2 0.00001 2.67666 0.00001
3 -0.00007 0.00010 2.90792
ion 20
1 2.67689 0.00006 -0.00001
2 -0.00002 2.67659 -0.00006
3 0.00007 -0.00002 2.90780
ion 21
1 2.66909 -0.00004 -0.00004
2 0.00002 2.66896 0.00000
3 0.00003 -0.00004 2.62882
ion 22
1 2.66916 -0.00003 0.00001
2 -0.00002 2.66894 -0.00010
3 0.00005 -0.00015 2.62879
ion 23
1 2.67680 -0.00001 0.00006
2 -0.00000 2.67661 -0.00003
3 0.00007 -0.00005 2.90769
ion 24
1 2.67682 -0.00000 -0.00004
2 -0.00002 2.67664 0.00001
3 -0.00005 -0.00006 2.90779
ion 25
1 2.66921 -0.00006 -0.00004
2 -0.00000 2.66894 -0.00007
3 -0.00012 0.00002 2.62883
ion 26
1 2.66921 -0.00002 0.00002
2 0.00001 2.66894 0.00003
3 0.00011 0.00001 2.62883
ion 27
1 2.67683 -0.00004 0.00005
2 0.00007 2.67663 -0.00008
3 0.00007 -0.00001 2.90764
ion 28
1 2.67679 0.00000 -0.00001
2 0.00002 2.67664 0.00004
3 0.00013 0.00008 2.90783
ion 29
1 2.66919 0.00002 -0.00001
2 -0.00001 2.66891 0.00006
3 -0.00000 0.00006 2.62882
ion 30
1 2.66912 0.00003 -0.00003
2 0.00002 2.66891 -0.00003
3 -0.00005 -0.00001 2.62884
ion 31
1 2.67681 0.00001 -0.00001
2 0.00001 2.67669 -0.00006
3 0.00008 0.00005 2.90787
ion 32
1 2.67681 0.00007 -0.00000
2 -0.00000 2.67673 -0.00002
3 -0.00004 0.00001 2.90778
ion 33
1 2.66916 -0.00000 0.00008
2 0.00005 2.66889 0.00002
3 -0.00010 -0.00012 2.62892
ion 34
1 2.66913 -0.00000 0.00002
2 -0.00005 2.66901 0.00002
3 0.00001 0.00000 2.62874
ion 35
1 2.67681 -0.00002 0.00007
2 -0.00001 2.67661 0.00004
3 -0.00002 0.00004 2.90785
ion 36
1 2.67685 0.00005 -0.00006
2 0.00009 2.67665 -0.00001
3 0.00004 0.00000 2.90777
ion 37
1 2.66909 -0.00002 -0.00001
2 0.00003 2.66895 0.00001
3 -0.00011 0.00001 2.62887
ion 38
1 2.66911 -0.00001 -0.00006
2 -0.00007 2.66897 -0.00003
3 0.00002 -0.00013 2.62879
ion 39
1 2.67675 -0.00004 -0.00003
2 -0.00001 2.67662 -0.00001
3 0.00001 -0.00012 2.90769
ion 40
1 2.67675 0.00001 -0.00007
2 0.00001 2.67661 -0.00005
3 -0.00006 -0.00005 2.90778
ion 41
1 2.66909 0.00002 0.00000
2 0.00005 2.66900 -0.00001
3 0.00000 0.00003 2.62875
ion 42
1 2.66914 -0.00005 -0.00004
2 -0.00003 2.66895 0.00009
3 -0.00001 0.00003 2.62877
ion 43
1 2.67683 0.00001 0.00007
2 -0.00003 2.67667 -0.00005
3 -0.00003 -0.00007 2.90772
ion 44
1 2.67686 0.00002 -0.00002
2 -0.00001 2.67664 -0.00002
3 -0.00002 0.00001 2.90782
ion 45
1 2.66917 0.00001 -0.00002
2 -0.00003 2.66891 0.00001
3 0.00000 -0.00001 2.62882
ion 46
1 2.66917 -0.00002 0.00004
2 -0.00001 2.66888 0.00007
3 -0.00002 0.00001 2.62880
ion 47
1 2.67681 -0.00002 0.00001
2 -0.00002 2.67663 -0.00003
3 0.00000 -0.00005 2.90778
ion 48
1 2.67678 -0.00005 0.00002
2 0.00008 2.67660 -0.00003
3 -0.00008 0.00006 2.90781
ion 49
1 2.66916 -0.00003 0.00001
2 -0.00005 2.66893 -0.00005
3 -0.00004 -0.00013 2.62889
ion 50
1 2.66907 -0.00001 -0.00001
2 -0.00001 2.66896 0.00001
3 -0.00000 -0.00007 2.62879
ion 51
1 2.67678 0.00001 0.00000
2 -0.00004 2.67662 0.00009
3 -0.00005 0.00001 2.90785
ion 52
1 2.67684 0.00003 -0.00002
2 -0.00002 2.67655 -0.00008
3 0.00005 -0.00002 2.90778
ion 53
1 2.66912 0.00001 0.00001
2 0.00004 2.66895 -0.00001
3 0.00001 -0.00006 2.62878
ion 54
1 2.66910 -0.00003 0.00000
2 0.00001 2.66897 -0.00008
3 -0.00006 -0.00015 2.62876
ion 55
1 2.67678 -0.00004 -0.00000
2 -0.00002 2.67665 -0.00000
3 0.00010 -0.00006 2.90762
ion 56
1 2.67676 -0.00003 -0.00003
2 -0.00003 2.67664 0.00002
3 -0.00001 -0.00001 2.90783
ion 57
1 2.66908 0.00007 0.00003
2 0.00001 2.66901 -0.00000
3 -0.00001 0.00009 2.62875
ion 58
1 2.66917 -0.00004 0.00002
2 -0.00000 2.66893 0.00004
3 0.00008 0.00002 2.62882
ion 59
1 2.67679 -0.00001 0.00002
2 0.00001 2.67664 -0.00013
3 -0.00006 -0.00000 2.90768
ion 60
1 2.67682 0.00002 -0.00003
2 0.00001 2.67661 -0.00001
3 -0.00001 0.00009 2.90783
ion 61
1 2.66922 -0.00001 -0.00002
2 -0.00002 2.66894 0.00003
3 0.00002 0.00004 2.62885
ion 62
1 2.66911 -0.00005 0.00001
2 0.00002 2.66887 0.00007
3 -0.00003 -0.00002 2.62884
ion 63
1 2.67679 -0.00000 0.00001
2 -0.00006 2.67656 -0.00002
3 0.00001 0.00007 2.90776
ion 64
1 2.67678 -0.00001 -0.00004
2 -0.00008 2.67661 -0.00001
3 -0.00003 0.00007 2.90773
ion 65
1 -2.69553 0.00008 0.00002
2 0.00011 -2.69530 0.00001
3 -0.00017 -0.00003 -2.73257
ion 66
1 -2.69538 -0.00001 0.00010
2 -0.00009 -2.69519 -0.00021
3 0.00031 0.00008 -2.73273
ion 67
1 -2.65044 -0.00009 -0.00006
2 0.00007 -2.65032 -0.00003
3 0.00015 0.00015 -2.80381
ion 68
1 -2.65044 -0.00000 -0.00002
2 -0.00008 -2.65050 0.00002
3 0.00002 -0.00004 -2.80375
ion 69
1 -2.69532 -0.00008 -0.00002
2 -0.00011 -2.69524 -0.00009
3 0.00013 -0.00011 -2.73273
ion 70
1 -2.69558 -0.00008 0.00005
2 -0.00002 -2.69528 0.00002
3 -0.00005 0.00010 -2.73280
ion 71
1 -2.65045 -0.00000 0.00000
2 0.00001 -2.65030 -0.00005
3 0.00003 -0.00001 -2.80387
ion 72
1 -2.65079 0.00002 0.00016
2 -0.00009 -2.65045 -0.00006
3 -0.00002 0.00004 -2.80385
ion 73
1 -2.69546 0.00003 -0.00012
2 0.00004 -2.69519 -0.00011
3 -0.00006 0.00005 -2.73284
ion 74
1 -2.69555 0.00008 0.00009
2 0.00001 -2.69511 0.00006
3 0.00009 0.00006 -2.73259
ion 75
1 -2.65052 -0.00003 0.00005
2 0.00001 -2.65036 -0.00001
3 0.00008 -0.00003 -2.80408
ion 76
1 -2.65046 0.00001 0.00003
2 -0.00004 -2.65031 -0.00013
3 -0.00010 0.00011 -2.80384
ion 77
1 -2.69548 -0.00002 -0.00008
2 0.00006 -2.69529 -0.00005
3 0.00001 0.00009 -2.73290
ion 78
1 -2.69545 -0.00001 -0.00005
2 -0.00006 -2.69523 0.00009
3 0.00004 0.00008 -2.73277
ion 79
1 -2.65050 -0.00006 0.00003
2 0.00002 -2.65041 0.00001
3 -0.00013 0.00001 -2.80380
ion 80
1 -2.65032 -0.00002 -0.00003
2 0.00005 -2.65048 0.00016
3 -0.00006 -0.00002 -2.80409
ion 81
1 -2.69546 0.00004 -0.00005
2 0.00008 -2.69510 -0.00009
3 0.00000 -0.00005 -2.73272
ion 82
1 -2.69538 0.00015 0.00003
2 0.00001 -2.69507 0.00000
3 0.00001 0.00008 -2.73266
ion 83
1 -2.65049 0.00000 0.00001
2 -0.00002 -2.65026 0.00014
3 -0.00010 0.00009 -2.80369
ion 84
1 -2.65049 -0.00004 0.00011
2 0.00002 -2.65026 -0.00012
3 -0.00006 0.00005 -2.80375
ion 85
1 -2.69537 0.00015 -0.00007
2 0.00002 -2.69516 -0.00003
3 0.00008 -0.00007 -2.73281
ion 86
1 -2.69546 0.00010 0.00003
2 0.00003 -2.69526 -0.00011
3 -0.00001 -0.00009 -2.73281
ion 87
1 -2.65050 0.00004 -0.00002
2 -0.00012 -2.65038 -0.00003
3 -0.00005 0.00005 -2.80386
ion 88
1 -2.65068 -0.00007 -0.00007
2 0.00001 -2.65041 -0.00001
3 -0.00007 0.00001 -2.80388
ion 89
1 -2.69533 0.00011 -0.00001
2 0.00011 -2.69512 0.00012
3 -0.00021 -0.00016 -2.73267
ion 90
1 -2.69540 -0.00011 -0.00002
2 -0.00006 -2.69521 0.00001
3 0.00033 0.00009 -2.73255
ion 91
1 -2.65055 -0.00003 0.00004
2 0.00013 -2.65036 -0.00005
3 0.00009 0.00003 -2.80388
ion 92
1 -2.65057 -0.00003 -0.00000
2 -0.00002 -2.65042 -0.00005
3 0.00005 0.00001 -2.80390
ion 93
1 -2.69539 -0.00013 0.00002
2 0.00013 -2.69525 0.00011
3 0.00010 0.00006 -2.73285
ion 94
1 -2.69540 -0.00006 0.00011
2 0.00009 -2.69519 0.00007
3 -0.00022 0.00016 -2.73279
ion 95
1 -2.65049 0.00008 -0.00000
2 0.00003 -2.65023 0.00002
3 -0.00008 -0.00008 -2.80376
ion 96
1 -2.65028 -0.00008 0.00003
2 -0.00012 -2.65043 0.00002
3 -0.00003 0.00004 -2.80373
ion 97
1 -2.69552 0.00011 0.00000
2 0.00009 -2.69530 0.00011
3 -0.00015 -0.00011 -2.73261
ion 98
1 -2.69536 0.00003 -0.00004
2 -0.00010 -2.69519 -0.00009
3 0.00020 0.00008 -2.73267
ion 99
1 -2.65053 -0.00007 0.00007
2 0.00017 -2.65018 0.00004
3 0.00017 -0.00003 -2.80382
ion 100
1 -2.65037 0.00001 -0.00005
2 -0.00011 -2.65049 -0.00005
3 -0.00005 -0.00007 -2.80389
ion 101
1 -2.69537 -0.00010 -0.00011
2 0.00014 -2.69524 -0.00008
3 -0.00001 0.00007 -2.73275
ion 102
1 -2.69558 -0.00005 0.00005
2 0.00003 -2.69520 -0.00005
3 -0.00005 -0.00005 -2.73279
ion 103
1 -2.65040 0.00008 -0.00000
2 0.00004 -2.65014 -0.00001
3 -0.00003 -0.00018 -2.80386
ion 104
1 -2.65077 -0.00005 -0.00011
2 -0.00008 -2.65043 -0.00009
3 -0.00005 0.00005 -2.80394
ion 105
1 -2.69556 0.00005 0.00004
2 0.00013 -2.69518 -0.00006
3 -0.00006 -0.00004 -2.73281
ion 106
1 -2.69542 0.00002 0.00012
2 0.00006 -2.69516 -0.00007
3 0.00013 0.00018 -2.73273
ion 107
1 -2.65055 -0.00000 -0.00016
2 -0.00016 -2.65031 0.00007
3 0.00005 -0.00005 -2.80392
ion 108
1 -2.65062 -0.00005 0.00002
2 -0.00009 -2.65037 0.00004
3 -0.00009 0.00005 -2.80373
ion 109
1 -2.69531 0.00022 -0.00005
2 0.00008 -2.69513 -0.00009
3 0.00008 -0.00009 -2.73269
ion 110
1 -2.69531 0.00010 0.00003
2 -0.00009 -2.69515 0.00018
3 -0.00006 0.00020 -2.73269
ion 111
1 -2.65050 -0.00011 -0.00002
2 -0.00000 -2.65039 0.00001
3 -0.00014 0.00004 -2.80375
ion 112
1 -2.65031 0.00009 0.00003
2 0.00001 -2.65050 0.00019
3 -0.00010 -0.00013 -2.80396
ion 113
1 -2.69548 -0.00001 -0.00000
2 -0.00002 -2.69534 -0.00003
3 -0.00009 -0.00019 -2.73270
ion 114
1 -2.69547 -0.00008 -0.00005
2 -0.00002 -2.69528 -0.00001
3 0.00009 0.00002 -2.73274
ion 115
1 -2.65046 0.00006 -0.00009
2 -0.00009 -2.65020 0.00020
3 0.00002 0.00000 -2.80384
ion 116
1 -2.65042 -0.00009 -0.00006
2 0.00010 -2.65040 -0.00013
3 -0.00007 -0.00007 -2.80367
ion 117
1 -2.69542 0.00010 -0.00009
2 -0.00005 -2.69532 0.00007
3 -0.00000 -0.00013 -2.73273
ion 118
1 -2.69559 -0.00002 -0.00009
2 -0.00011 -2.69531 -0.00003
3 -0.00014 0.00016 -2.73268
ion 119
1 -2.65049 0.00007 -0.00002
2 -0.00001 -2.65028 -0.00010
3 0.00002 0.00001 -2.80389
ion 120
1 -2.65063 0.00002 -0.00004
2 0.00001 -2.65035 0.00005
3 0.00011 -0.00008 -2.80397
ion 121
1 -2.69560 0.00004 0.00001
2 -0.00011 -2.69525 0.00016
3 -0.00001 -0.00006 -2.73272
ion 122
1 -2.69547 -0.00000 0.00001
2 -0.00013 -2.69525 0.00007
3 0.00023 0.00008 -2.73268
ion 123
1 -2.65056 -0.00002 0.00015
2 0.00011 -2.65029 -0.00004
3 -0.00008 0.00005 -2.80383
ion 124
1 -2.65065 0.00011 0.00001
2 -0.00003 -2.65041 0.00006
3 0.00002 0.00010 -2.80391
ion 125
1 -2.69540 -0.00016 -0.00005
2 0.00002 -2.69525 0.00008
3 0.00009 -0.00006 -2.73278
ion 126
1 -2.69545 -0.00008 0.00007
2 0.00008 -2.69529 0.00007
3 -0.00015 0.00000 -2.73285
ion 127
1 -2.65040 0.00006 -0.00003
2 -0.00001 -2.65020 0.00009
3 -0.00015 0.00010 -2.80384
ion 128
1 -2.65021 -0.00002 0.00003
2 0.00003 -2.65047 0.00007
3 -0.00012 0.00011 -2.80382
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 13706.4157: real time 13727.8311
4ORBIT: cpu time 0.0001: real time 0.0001
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): 13750.667
User time (sec): 13567.504
System time (sec): 183.163
Elapsed time (sec): 13773.269
Maximum memory used (kb): 11811040.
Average memory used (kb): N/A
Minor page faults: 24437408
Major page faults: 3
Voluntary context switches: 261197
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