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ufo/test/raman-extract/0/6/+/OUTCAR
chn d4578c7991 fix
2024-12-24 17:47:02 +08:00

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vasp.6.4.2 20Jul23 (build Jun 11 2024 05:00:41) complex
executed on LinuxNV date 2024.11.23 00:47:56
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 0.085 0.250- 71 1.89 67 1.89 83 1.89 65 1.90 8 3.08 7 3.09 5 3.09 21 3.09
13 3.09 29 3.09 17 3.09 49 3.09 19 3.10 3 3.10 20 3.10 4 3.10
2 0.125 0.415 0.750- 72 1.89 76 1.89 92 1.89 66 1.90 7 3.08 8 3.09 6 3.09 14 3.09
22 3.09 30 3.09 18 3.09 50 3.09 12 3.10 28 3.10 27 3.10 11 3.10
3 0.000 0.001 1.000- 70 1.89 74 1.89 122 1.89 67 1.90 6 3.08 13 3.09 7 3.09 55 3.09
51 3.09 19 3.09 15 3.09 63 3.09 49 3.10 1 3.10 58 3.10 10 3.10
4 0.000 0.999 0.500- 77 1.89 65 1.89 113 1.89 68 1.90 13 3.08 6 3.09 16 3.09 64 3.09
56 3.09 8 3.09 20 3.09 52 3.09 58 3.10 10 3.10 1 3.10 49 3.10
5 0.000 0.335 0.250- 75 1.89 71 1.89 119 1.89 69 1.90 12 3.08 11 3.09 1 3.09 49 3.09
9 3.09 57 3.09 53 3.09 21 3.09 55 3.10 7 3.10 56 3.10 8 3.10
6 0.000 0.165 0.750- 68 1.89 72 1.89 120 1.89 70 1.90 3 3.08 4 3.09 2 3.09 10 3.09
50 3.09 58 3.09 54 3.09 22 3.09 56 3.10 8 3.10 7 3.10 55 3.10
7 0.125 0.251 1.000- 66 1.89 70 1.89 86 1.89 71 1.90 2 3.08 1 3.09 3 3.09 19 3.09
11 3.09 27 3.09 23 3.09 55 3.09 21 3.10 5 3.10 22 3.10 6 3.10
8 0.125 0.249 0.500- 65 1.89 69 1.89 85 1.89 72 1.90 1 3.08 2 3.09 12 3.09 28 3.09
20 3.09 4 3.09 24 3.09 56 3.09 22 3.10 6 3.10 5 3.10 21 3.10
9 0.125 0.585 0.250- 79 1.89 75 1.89 91 1.89 73 1.90 16 3.08 15 3.09 5 3.09 13 3.09
21 3.09 29 3.09 25 3.09 57 3.09 11 3.10 27 3.10 12 3.10 28 3.10
10 0.125 0.915 0.750- 80 1.89 68 1.89 84 1.89 74 1.90 15 3.08 16 3.09 6 3.09 14 3.09
22 3.09 30 3.09 26 3.09 58 3.09 4 3.10 20 3.10 19 3.10 3 3.10
11 0.000 0.501 1.000- 78 1.89 66 1.89 114 1.89 75 1.90 14 3.08 5 3.09 7 3.09 15 3.09
55 3.09 63 3.09 59 3.09 27 3.09 9 3.10 57 3.10 2 3.10 50 3.10
12 0.000 0.499 0.500- 69 1.89 73 1.89 121 1.89 76 1.90 5 3.08 14 3.09 8 3.09 16 3.09
56 3.09 64 3.09 60 3.09 28 3.09 50 3.10 2 3.10 9 3.10 57 3.10
13 0.000 0.835 0.250- 67 1.89 79 1.89 127 1.89 77 1.90 4 3.08 3 3.09 9 3.09 57 3.09
49 3.09 1 3.09 29 3.09 61 3.09 15 3.10 63 3.10 16 3.10 64 3.10
14 0.000 0.665 0.750- 76 1.89 80 1.89 128 1.89 78 1.90 11 3.08 12 3.09 2 3.09 10 3.09
50 3.09 58 3.09 30 3.09 62 3.09 16 3.10 64 3.10 63 3.10 15 3.10
15 0.125 0.751 1.000- 74 1.89 78 1.89 94 1.89 79 1.90 10 3.08 9 3.09 11 3.09 27 3.09
31 3.09 63 3.09 19 3.09 3 3.09 13 3.10 29 3.10 14 3.10 30 3.10
16 0.125 0.749 0.500- 73 1.89 77 1.89 93 1.89 80 1.90 9 3.08 10 3.09 4 3.09 20 3.09
12 3.09 28 3.09 32 3.09 64 3.09 14 3.10 30 3.10 29 3.10 13 3.10
17 0.375 0.085 0.250- 87 1.89 83 1.89 99 1.89 81 1.90 24 3.08 23 3.09 21 3.09 37 3.09
29 3.09 45 3.09 1 3.09 33 3.09 19 3.10 35 3.10 20 3.10 36 3.10
18 0.375 0.415 0.750- 88 1.89 92 1.89 108 1.89 82 1.90 23 3.08 24 3.09 22 3.09 30 3.09
38 3.09 46 3.09 2 3.09 34 3.09 44 3.10 28 3.10 27 3.10 43 3.10
19 0.250 0.001 1.000- 86 1.89 74 1.89 90 1.89 83 1.90 22 3.08 29 3.09 23 3.09 7 3.09
3 3.09 35 3.09 31 3.09 15 3.09 17 3.10 1 3.10 26 3.10 10 3.10
20 0.250 0.999 0.500- 93 1.89 81 1.89 65 1.89 84 1.90 29 3.08 22 3.09 16 3.09 32 3.09
8 3.09 24 3.09 4 3.09 36 3.09 26 3.10 10 3.10 1 3.10 17 3.10
21 0.250 0.335 0.250- 91 1.89 87 1.89 71 1.89 85 1.90 28 3.08 27 3.09 1 3.09 17 3.09
9 3.09 25 3.09 5 3.09 37 3.09 7 3.10 23 3.10 8 3.10 24 3.10
22 0.250 0.165 0.750- 84 1.89 72 1.89 88 1.89 86 1.90 19 3.08 20 3.09 18 3.09 2 3.09
10 3.09 26 3.09 6 3.09 38 3.09 8 3.10 24 3.10 23 3.10 7 3.10
23 0.375 0.251 1.000- 82 1.89 86 1.89 102 1.89 87 1.90 18 3.08 17 3.09 19 3.09 35 3.09
27 3.09 43 3.09 39 3.09 7 3.09 21 3.10 37 3.10 22 3.10 38 3.10
24 0.375 0.249 0.500- 81 1.89 85 1.89 101 1.89 88 1.90 17 3.08 18 3.09 28 3.09 44 3.09
36 3.09 20 3.09 40 3.09 8 3.09 22 3.10 38 3.10 37 3.10 21 3.10
25 0.375 0.585 0.250- 95 1.89 91 1.89 107 1.89 89 1.90 32 3.08 31 3.09 21 3.09 29 3.09
37 3.09 45 3.09 41 3.09 9 3.09 43 3.10 27 3.10 44 3.10 28 3.10
26 0.375 0.915 0.750- 96 1.89 84 1.89 100 1.89 90 1.90 31 3.08 32 3.09 22 3.09 30 3.09
38 3.09 46 3.09 42 3.09 10 3.09 36 3.10 20 3.10 19 3.10 35 3.10
27 0.250 0.501 1.000- 94 1.89 82 1.89 66 1.89 91 1.90 30 3.08 21 3.09 7 3.09 23 3.09
15 3.09 31 3.09 11 3.09 43 3.09 25 3.10 9 3.10 2 3.10 18 3.10
28 0.250 0.499 0.500- 85 1.89 73 1.89 89 1.89 92 1.90 21 3.08 30 3.09 8 3.09 24 3.09
16 3.09 32 3.09 12 3.09 44 3.09 18 3.10 2 3.10 25 3.10 9 3.10
29 0.250 0.835 0.250- 83 1.89 79 1.89 95 1.89 93 1.90 20 3.08 19 3.09 9 3.09 25 3.09
17 3.09 1 3.09 13 3.09 45 3.09 31 3.10 15 3.10 32 3.10 16 3.10
30 0.250 0.665 0.750- 92 1.89 80 1.89 96 1.89 94 1.90 27 3.08 28 3.09 18 3.09 26 3.09
2 3.09 10 3.09 14 3.09 46 3.09 32 3.10 16 3.10 15 3.10 31 3.10
31 0.375 0.751 1.000- 90 1.89 94 1.89 110 1.89 95 1.90 26 3.08 25 3.09 27 3.09 43 3.09
15 3.09 47 3.09 19 3.09 35 3.09 45 3.10 29 3.10 46 3.10 30 3.10
32 0.375 0.749 0.500- 89 1.89 93 1.89 109 1.89 96 1.90 25 3.08 26 3.09 20 3.09 36 3.09
28 3.09 44 3.09 16 3.09 48 3.09 46 3.10 30 3.10 29 3.10 45 3.10
33 0.625 0.085 0.250- 103 1.89 99 1.89 115 1.89 97 1.90 40 3.08 39 3.09 37 3.09 53 3.09
45 3.09 61 3.09 17 3.09 49 3.09 35 3.10 51 3.10 36 3.10 52 3.10
34 0.625 0.415 0.750- 104 1.89 108 1.89 124 1.89 98 1.90 39 3.08 40 3.09 38 3.09 46 3.09
54 3.09 62 3.09 18 3.09 50 3.09 60 3.10 44 3.10 43 3.10 59 3.10
35 0.500 0.001 1.000- 102 1.89 90 1.89 106 1.89 99 1.90 38 3.08 45 3.09 39 3.09 23 3.09
19 3.09 51 3.09 47 3.09 31 3.09 33 3.10 17 3.10 42 3.10 26 3.10
36 0.500 0.999 0.500- 109 1.89 97 1.89 81 1.89 100 1.90 45 3.08 38 3.09 32 3.09 48 3.09
24 3.09 40 3.09 20 3.09 52 3.09 42 3.10 26 3.10 17 3.10 33 3.10
37 0.500 0.335 0.250- 107 1.89 103 1.89 87 1.89 101 1.90 44 3.08 43 3.09 17 3.09 33 3.09
25 3.09 41 3.09 21 3.09 53 3.09 23 3.10 39 3.10 24 3.10 40 3.10
38 0.500 0.165 0.750- 100 1.89 88 1.89 104 1.89 102 1.90 35 3.08 36 3.09 34 3.09 18 3.09
26 3.09 42 3.09 22 3.09 54 3.09 24 3.10 40 3.10 39 3.10 23 3.10
39 0.625 0.251 1.000- 98 1.89 102 1.89 118 1.89 103 1.90 34 3.08 33 3.09 35 3.09 51 3.09
43 3.09 59 3.09 55 3.09 23 3.09 37 3.10 53 3.10 38 3.10 54 3.10
40 0.625 0.249 0.500- 97 1.89 101 1.89 117 1.89 104 1.90 33 3.08 34 3.09 44 3.09 60 3.09
52 3.09 36 3.09 56 3.09 24 3.09 38 3.10 54 3.10 53 3.10 37 3.10
41 0.625 0.585 0.250- 111 1.89 107 1.89 123 1.89 105 1.90 48 3.08 47 3.09 37 3.09 45 3.09
53 3.09 61 3.09 57 3.09 25 3.09 59 3.10 43 3.10 60 3.10 44 3.10
42 0.625 0.915 0.750- 112 1.89 100 1.89 116 1.89 106 1.90 47 3.08 48 3.09 38 3.09 46 3.09
54 3.09 62 3.09 58 3.09 26 3.09 52 3.10 36 3.10 35 3.10 51 3.10
43 0.500 0.501 1.000- 110 1.89 98 1.89 82 1.89 107 1.90 46 3.08 37 3.09 23 3.09 39 3.09
31 3.09 47 3.09 27 3.09 59 3.09 41 3.10 25 3.10 18 3.10 34 3.10
44 0.500 0.499 0.500- 101 1.89 89 1.89 105 1.89 108 1.90 37 3.08 46 3.09 24 3.09 40 3.09
32 3.09 48 3.09 28 3.09 60 3.09 34 3.10 18 3.10 41 3.10 25 3.10
45 0.500 0.835 0.250- 99 1.89 95 1.89 111 1.89 109 1.90 36 3.08 35 3.09 25 3.09 41 3.09
33 3.09 17 3.09 29 3.09 61 3.09 47 3.10 31 3.10 48 3.10 32 3.10
46 0.500 0.665 0.750- 108 1.89 96 1.89 112 1.89 110 1.90 43 3.08 44 3.09 34 3.09 42 3.09
18 3.09 26 3.09 30 3.09 62 3.09 48 3.10 32 3.10 31 3.10 47 3.10
47 0.625 0.751 1.000- 106 1.89 110 1.89 126 1.89 111 1.90 42 3.08 41 3.09 43 3.09 59 3.09
31 3.09 63 3.09 35 3.09 51 3.09 61 3.10 45 3.10 62 3.10 46 3.10
48 0.625 0.749 0.500- 105 1.89 109 1.89 125 1.89 112 1.90 41 3.08 42 3.09 36 3.09 52 3.09
44 3.09 60 3.09 32 3.09 64 3.09 62 3.10 46 3.10 45 3.10 61 3.10
49 0.875 0.085 0.250- 119 1.89 115 1.89 67 1.89 113 1.90 56 3.08 55 3.09 5 3.09 53 3.09
13 3.09 61 3.09 1 3.09 33 3.09 3 3.10 51 3.10 4 3.10 52 3.10
50 0.875 0.415 0.750- 120 1.89 76 1.89 124 1.89 114 1.90 55 3.08 56 3.09 54 3.09 6 3.09
14 3.09 62 3.09 2 3.09 34 3.09 60 3.10 12 3.10 11 3.10 59 3.10
51 0.750 0.001 1.000- 118 1.89 106 1.89 122 1.89 115 1.90 54 3.08 61 3.09 55 3.09 39 3.09
3 3.09 35 3.09 47 3.09 63 3.09 33 3.10 49 3.10 42 3.10 58 3.10
52 0.750 0.999 0.500- 125 1.89 113 1.89 97 1.89 116 1.90 61 3.08 54 3.09 48 3.09 64 3.09
40 3.09 56 3.09 4 3.09 36 3.09 42 3.10 58 3.10 49 3.10 33 3.10
53 0.750 0.335 0.250- 123 1.89 119 1.89 103 1.89 117 1.90 60 3.08 59 3.09 33 3.09 49 3.09
41 3.09 57 3.09 37 3.09 5 3.09 55 3.10 39 3.10 56 3.10 40 3.10
54 0.750 0.165 0.750- 116 1.89 104 1.89 120 1.89 118 1.90 51 3.08 52 3.09 50 3.09 34 3.09
42 3.09 58 3.09 38 3.09 6 3.09 56 3.10 40 3.10 39 3.10 55 3.10
55 0.875 0.251 1.000- 114 1.89 70 1.89 118 1.89 119 1.90 50 3.08 49 3.09 3 3.09 51 3.09
11 3.09 59 3.09 7 3.09 39 3.09 53 3.10 5 3.10 54 3.10 6 3.10
56 0.875 0.249 0.500- 113 1.89 69 1.89 117 1.89 120 1.90 49 3.08 50 3.09 12 3.09 60 3.09
52 3.09 4 3.09 8 3.09 40 3.09 54 3.10 6 3.10 5 3.10 53 3.10
57 0.875 0.585 0.250- 127 1.89 123 1.89 75 1.89 121 1.90 64 3.08 63 3.09 53 3.09 61 3.09
5 3.09 13 3.09 9 3.09 41 3.09 59 3.10 11 3.10 60 3.10 12 3.10
58 0.875 0.915 0.750- 128 1.89 116 1.89 68 1.89 122 1.90 63 3.08 64 3.09 54 3.09 62 3.09
6 3.09 14 3.09 10 3.09 42 3.09 4 3.10 52 3.10 51 3.10 3 3.10
59 0.750 0.501 1.000- 126 1.89 114 1.89 98 1.89 123 1.90 62 3.08 53 3.09 39 3.09 55 3.09
47 3.09 63 3.09 43 3.09 11 3.09 41 3.10 57 3.10 50 3.10 34 3.10
60 0.750 0.499 0.500- 117 1.89 105 1.89 121 1.89 124 1.90 53 3.08 62 3.09 40 3.09 56 3.09
48 3.09 64 3.09 44 3.09 12 3.09 34 3.10 50 3.10 41 3.10 57 3.10
61 0.750 0.835 0.250- 115 1.89 111 1.89 127 1.89 125 1.90 52 3.08 51 3.09 41 3.09 57 3.09
49 3.09 33 3.09 13 3.09 45 3.09 47 3.10 63 3.10 48 3.10 64 3.10
62 0.750 0.665 0.750- 124 1.89 112 1.89 128 1.89 126 1.90 59 3.08 60 3.09 50 3.09 58 3.09
34 3.09 42 3.09 14 3.09 46 3.09 48 3.10 64 3.10 63 3.10 47 3.10
63 0.875 0.751 1.000- 122 1.89 78 1.89 126 1.89 127 1.90 58 3.08 57 3.09 11 3.09 59 3.09
47 3.09 15 3.09 51 3.09 3 3.09 13 3.10 61 3.10 14 3.10 62 3.10
64 0.875 0.749 0.500- 121 1.89 77 1.89 125 1.89 128 1.90 57 3.08 58 3.09 4 3.09 52 3.09
12 3.09 60 3.09 16 3.09 48 3.09 14 3.10 62 3.10 61 3.10 13 3.10
65 0.125 0.083 0.438- 8 1.89 4 1.89 20 1.89 1 1.90
66 0.125 0.417 0.938- 7 1.89 11 1.89 27 1.89 2 1.90
67 0.000 0.002 0.187- 13 1.89 1 1.89 49 1.89 3 1.90
68 0.000 0.998 0.687- 6 1.89 10 1.89 58 1.89 4 1.90
69 0.000 0.333 0.438- 12 1.89 8 1.89 56 1.89 5 1.90
70 0.000 0.167 0.938- 3 1.89 7 1.89 55 1.89 6 1.90
71 0.125 0.252 0.187- 1 1.89 5 1.89 21 1.89 7 1.90
72 0.125 0.248 0.687- 2 1.89 6 1.89 22 1.89 8 1.90
73 0.125 0.583 0.438- 16 1.89 12 1.89 28 1.89 9 1.90
74 0.125 0.917 0.938- 15 1.89 3 1.89 19 1.89 10 1.90
75 0.000 0.502 0.187- 5 1.89 9 1.89 57 1.89 11 1.90
76 0.000 0.498 0.687- 14 1.89 2 1.89 50 1.89 12 1.90
77 0.000 0.833 0.438- 4 1.89 16 1.89 64 1.89 13 1.90
78 0.000 0.667 0.938- 11 1.89 15 1.89 63 1.89 14 1.90
79 0.125 0.752 0.187- 9 1.89 13 1.89 29 1.89 15 1.90
80 0.125 0.748 0.687- 10 1.89 14 1.89 30 1.89 16 1.90
81 0.375 0.083 0.438- 24 1.89 20 1.89 36 1.89 17 1.90
82 0.375 0.417 0.938- 23 1.89 27 1.89 43 1.89 18 1.90
83 0.250 0.002 0.187- 29 1.89 17 1.89 1 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 0.333 0.438- 28 1.89 24 1.89 8 1.89 21 1.90
86 0.250 0.167 0.938- 19 1.89 7 1.89 23 1.89 22 1.90
87 0.375 0.252 0.187- 17 1.89 21 1.89 37 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 0.583 0.438- 32 1.89 28 1.89 44 1.89 25 1.90
90 0.375 0.917 0.938- 31 1.89 19 1.89 35 1.89 26 1.90
91 0.250 0.502 0.187- 21 1.89 9 1.89 25 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 0.833 0.438- 20 1.89 16 1.89 32 1.89 29 1.90
94 0.250 0.667 0.938- 27 1.89 15 1.89 31 1.89 30 1.90
95 0.375 0.752 0.187- 25 1.89 29 1.89 45 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 0.083 0.438- 40 1.89 36 1.89 52 1.89 33 1.90
98 0.625 0.417 0.938- 39 1.89 43 1.89 59 1.89 34 1.90
99 0.500 0.002 0.187- 45 1.89 33 1.89 17 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 0.333 0.438- 44 1.89 40 1.89 24 1.89 37 1.90
102 0.500 0.167 0.938- 35 1.89 23 1.89 39 1.89 38 1.90
103 0.625 0.252 0.187- 33 1.89 37 1.89 53 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 0.583 0.438- 48 1.89 44 1.89 60 1.89 41 1.90
106 0.625 0.917 0.938- 47 1.89 35 1.89 51 1.89 42 1.90
107 0.500 0.502 0.187- 37 1.89 25 1.89 41 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 0.833 0.438- 36 1.89 32 1.89 48 1.89 45 1.90
110 0.500 0.667 0.938- 43 1.89 31 1.89 47 1.89 46 1.90
111 0.625 0.752 0.187- 41 1.89 45 1.89 61 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 0.083 0.438- 56 1.89 52 1.89 4 1.89 49 1.90
114 0.875 0.417 0.938- 55 1.89 11 1.89 59 1.89 50 1.90
115 0.750 0.002 0.187- 61 1.89 49 1.89 33 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 0.333 0.438- 60 1.89 56 1.89 40 1.89 53 1.90
118 0.750 0.167 0.938- 51 1.89 39 1.89 55 1.89 54 1.90
119 0.875 0.252 0.187- 49 1.89 5 1.89 53 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 0.583 0.438- 64 1.89 60 1.89 12 1.89 57 1.90
122 0.875 0.917 0.938- 63 1.89 51 1.89 3 1.89 58 1.90
123 0.750 0.502 0.187- 53 1.89 41 1.89 57 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 0.833 0.438- 52 1.89 48 1.89 64 1.89 61 1.90
126 0.750 0.667 0.938- 59 1.89 47 1.89 63 1.89 62 1.90
127 0.875 0.752 0.187- 57 1.89 13 1.89 61 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 0.085203100 0.249905000
0.125000000 0.414797000 0.749905000
0.000000000 0.000870000 0.999848000
0.000000000 0.999131580 0.499848000
0.000000000 0.335203000 0.249905000
0.000000000 0.164797000 0.749905000
0.125000000 0.250868000 0.999848000
0.125000000 0.249132000 0.499848000
0.125000000 0.585203000 0.249905000
0.125000000 0.914797000 0.749905000
0.000000000 0.500868000 0.999848000
0.000000000 0.499132000 0.499848000
0.000000000 0.835203000 0.249905000
0.000000000 0.664797000 0.749905000
0.125000000 0.750868000 0.999848000
0.125000000 0.749132000 0.499848000
0.375000000 0.085203100 0.249905000
0.375000000 0.414797000 0.749905000
0.250000000 0.000870000 0.999848000
0.250000000 0.999131580 0.499848000
0.250000000 0.335203000 0.249905000
0.250000000 0.164797000 0.749905000
0.375000000 0.250868000 0.999848000
0.375000000 0.249132000 0.499848000
0.375000000 0.585203000 0.249905000
0.375000000 0.914797000 0.749905000
0.250000000 0.500868000 0.999848000
0.250000000 0.499132000 0.499848000
0.250000000 0.835203000 0.249905000
0.250000000 0.664797000 0.749905000
0.375000000 0.750868000 0.999848000
0.375000000 0.749132000 0.499848000
0.625000000 0.085203100 0.249905000
0.625000000 0.414797000 0.749905000
0.500000000 0.000870000 0.999848000
0.500000000 0.999131580 0.499848000
0.500000000 0.335203000 0.249905000
0.500000000 0.164797000 0.749905000
0.625000000 0.250868000 0.999848000
0.625000000 0.249132000 0.499848000
0.625000000 0.585203000 0.249905000
0.625000000 0.914797000 0.749905000
0.500000000 0.500868000 0.999848000
0.500000000 0.499132000 0.499848000
0.500000000 0.835203000 0.249905000
0.500000000 0.664797000 0.749905000
0.625000000 0.750868000 0.999848000
0.625000000 0.749132000 0.499848000
0.875000000 0.085203100 0.249905000
0.875000000 0.414797000 0.749905000
0.750000000 0.000870000 0.999848000
0.750000000 0.999131580 0.499848000
0.750000000 0.335203000 0.249905000
0.750000000 0.164797000 0.749905000
0.875000000 0.250868000 0.999848000
0.875000000 0.249132000 0.499848000
0.875000000 0.585203000 0.249905000
0.875000000 0.914797000 0.749905000
0.750000000 0.500868000 0.999848000
0.750000000 0.499132000 0.499848000
0.750000000 0.835203000 0.249905000
0.750000000 0.664797000 0.749905000
0.875000000 0.750868000 0.999848000
0.875000000 0.749132000 0.499848000
0.125000000 0.082731000 0.437941000
0.125000000 0.417269000 0.937941000
0.000000000 0.001860000 0.187296000
0.000000000 0.998141400 0.687296000
0.000000000 0.332731000 0.437941000
0.000000000 0.167269000 0.937941000
0.125000000 0.251859000 0.187296000
0.125000000 0.248141000 0.687296000
0.125000000 0.582731000 0.437941000
0.125000000 0.917269000 0.937941000
0.000000000 0.501859000 0.187296000
0.000000000 0.498141000 0.687296000
0.000000000 0.832731000 0.437941000
0.000000000 0.667269000 0.937941000
0.125000000 0.751859000 0.187296000
0.125000000 0.748141000 0.687296000
0.375000000 0.082731000 0.437941000
0.375000000 0.417269000 0.937941000
0.250000000 0.001860000 0.187296000
0.250000000 0.998141400 0.687296000
0.250000000 0.332731000 0.437941000
0.250000000 0.167269000 0.937941000
0.375000000 0.251859000 0.187296000
0.375000000 0.248141000 0.687296000
0.375000000 0.582731000 0.437941000
0.375000000 0.917269000 0.937941000
0.250000000 0.501859000 0.187296000
0.250000000 0.498141000 0.687296000
0.250000000 0.832731000 0.437941000
0.250000000 0.667269000 0.937941000
0.375000000 0.751859000 0.187296000
0.375000000 0.748141000 0.687296000
0.625000000 0.082731000 0.437941000
0.625000000 0.417269000 0.937941000
0.500000000 0.001860000 0.187296000
0.500000000 0.998141400 0.687296000
0.500000000 0.332731000 0.437941000
0.500000000 0.167269000 0.937941000
0.625000000 0.251859000 0.187296000
0.625000000 0.248141000 0.687296000
0.625000000 0.582731000 0.437941000
0.625000000 0.917269000 0.937941000
0.500000000 0.501859000 0.187296000
0.500000000 0.498141000 0.687296000
0.500000000 0.832731000 0.437941000
0.500000000 0.667269000 0.937941000
0.625000000 0.751859000 0.187296000
0.625000000 0.748141000 0.687296000
0.875000000 0.082731000 0.437941000
0.875000000 0.417269000 0.937941000
0.750000000 0.001860000 0.187296000
0.750000000 0.998141400 0.687296000
0.750000000 0.332731000 0.437941000
0.750000000 0.167269000 0.937941000
0.875000000 0.251859000 0.187296000
0.875000000 0.248141000 0.687296000
0.875000000 0.582731000 0.437941000
0.875000000 0.917269000 0.937941000
0.750000000 0.501859000 0.187296000
0.750000000 0.498141000 0.687296000
0.750000000 0.832731000 0.437941000
0.750000000 0.667269000 0.937941000
0.875000000 0.751859000 0.187296000
0.875000000 0.748141000 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 0.08520310 0.24990500
0.12500000 0.41479700 0.74990500
0.00000000 0.00087000 0.99984800
0.00000000 0.99913158 0.49984800
0.00000000 0.33520300 0.24990500
0.00000000 0.16479700 0.74990500
0.12500000 0.25086800 0.99984800
0.12500000 0.24913200 0.49984800
0.12500000 0.58520300 0.24990500
0.12500000 0.91479700 0.74990500
0.00000000 0.50086800 0.99984800
0.00000000 0.49913200 0.49984800
0.00000000 0.83520300 0.24990500
0.00000000 0.66479700 0.74990500
0.12500000 0.75086800 0.99984800
0.12500000 0.74913200 0.49984800
0.37500000 0.08520310 0.24990500
0.37500000 0.41479700 0.74990500
0.25000000 0.00087000 0.99984800
0.25000000 0.99913158 0.49984800
0.25000000 0.33520300 0.24990500
0.25000000 0.16479700 0.74990500
0.37500000 0.25086800 0.99984800
0.37500000 0.24913200 0.49984800
0.37500000 0.58520300 0.24990500
0.37500000 0.91479700 0.74990500
0.25000000 0.50086800 0.99984800
0.25000000 0.49913200 0.49984800
0.25000000 0.83520300 0.24990500
0.25000000 0.66479700 0.74990500
0.37500000 0.75086800 0.99984800
0.37500000 0.74913200 0.49984800
0.62500000 0.08520310 0.24990500
0.62500000 0.41479700 0.74990500
0.50000000 0.00087000 0.99984800
0.50000000 0.99913158 0.49984800
0.50000000 0.33520300 0.24990500
0.50000000 0.16479700 0.74990500
0.62500000 0.25086800 0.99984800
0.62500000 0.24913200 0.49984800
0.62500000 0.58520300 0.24990500
0.62500000 0.91479700 0.74990500
0.50000000 0.50086800 0.99984800
0.50000000 0.49913200 0.49984800
0.50000000 0.83520300 0.24990500
0.50000000 0.66479700 0.74990500
0.62500000 0.75086800 0.99984800
0.62500000 0.74913200 0.49984800
0.87500000 0.08520310 0.24990500
0.87500000 0.41479700 0.74990500
0.75000000 0.00087000 0.99984800
0.75000000 0.99913158 0.49984800
0.75000000 0.33520300 0.24990500
0.75000000 0.16479700 0.74990500
0.87500000 0.25086800 0.99984800
0.87500000 0.24913200 0.49984800
0.87500000 0.58520300 0.24990500
0.87500000 0.91479700 0.74990500
0.75000000 0.50086800 0.99984800
0.75000000 0.49913200 0.49984800
0.75000000 0.83520300 0.24990500
0.75000000 0.66479700 0.74990500
0.87500000 0.75086800 0.99984800
0.87500000 0.74913200 0.49984800
0.12500000 0.08273100 0.43794100
0.12500000 0.41726900 0.93794100
0.00000000 0.00186000 0.18729600
0.00000000 0.99814140 0.68729600
0.00000000 0.33273100 0.43794100
0.00000000 0.16726900 0.93794100
0.12500000 0.25185900 0.18729600
0.12500000 0.24814100 0.68729600
0.12500000 0.58273100 0.43794100
0.12500000 0.91726900 0.93794100
0.00000000 0.50185900 0.18729600
0.00000000 0.49814100 0.68729600
0.00000000 0.83273100 0.43794100
0.00000000 0.66726900 0.93794100
0.12500000 0.75185900 0.18729600
0.12500000 0.74814100 0.68729600
0.37500000 0.08273100 0.43794100
0.37500000 0.41726900 0.93794100
0.25000000 0.00186000 0.18729600
0.25000000 0.99814140 0.68729600
0.25000000 0.33273100 0.43794100
0.25000000 0.16726900 0.93794100
0.37500000 0.25185900 0.18729600
0.37500000 0.24814100 0.68729600
0.37500000 0.58273100 0.43794100
0.37500000 0.91726900 0.93794100
0.25000000 0.50185900 0.18729600
0.25000000 0.49814100 0.68729600
0.25000000 0.83273100 0.43794100
0.25000000 0.66726900 0.93794100
0.37500000 0.75185900 0.18729600
0.37500000 0.74814100 0.68729600
0.62500000 0.08273100 0.43794100
0.62500000 0.41726900 0.93794100
0.50000000 0.00186000 0.18729600
0.50000000 0.99814140 0.68729600
0.50000000 0.33273100 0.43794100
0.50000000 0.16726900 0.93794100
0.62500000 0.25185900 0.18729600
0.62500000 0.24814100 0.68729600
0.62500000 0.58273100 0.43794100
0.62500000 0.91726900 0.93794100
0.50000000 0.50185900 0.18729600
0.50000000 0.49814100 0.68729600
0.50000000 0.83273100 0.43794100
0.50000000 0.66726900 0.93794100
0.62500000 0.75185900 0.18729600
0.62500000 0.74814100 0.68729600
0.87500000 0.08273100 0.43794100
0.87500000 0.41726900 0.93794100
0.75000000 0.00186000 0.18729600
0.75000000 0.99814140 0.68729600
0.75000000 0.33273100 0.43794100
0.75000000 0.16726900 0.93794100
0.87500000 0.25185900 0.18729600
0.87500000 0.24814100 0.68729600
0.87500000 0.58273100 0.43794100
0.87500000 0.91726900 0.93794100
0.75000000 0.50185900 0.18729600
0.75000000 0.49814100 0.68729600
0.75000000 0.83273100 0.43794100
0.75000000 0.66726900 0.93794100
0.87500000 0.75185900 0.18729600
0.87500000 0.74814100 0.68729600
position of ions in cartesian coordinates (Angst):
1.54402500 0.91144312 2.52648957
1.54402500 4.43720795 7.58138957
0.00000000 0.00930665 10.10826331
0.00000000 10.68801025 5.05336331
0.00000000 3.58576705 2.52648957
0.00000000 1.76288295 7.58138957
1.54402500 2.68361026 10.10826331
1.54402500 2.66503974 5.05336331
1.54402500 6.26009205 2.52648957
1.54402500 9.78585795 7.58138957
0.00000000 5.35793526 10.10826331
0.00000000 5.33936474 5.05336331
0.00000000 8.93441705 2.52648957
0.00000000 7.11153295 7.58138957
1.54402500 8.03226026 10.10826331
1.54402500 8.01368974 5.05336331
4.63207500 0.91144312 2.52648957
4.63207500 4.43720795 7.58138957
3.08805000 0.00930665 10.10826331
3.08805000 10.68801025 5.05336331
3.08805000 3.58576705 2.52648957
3.08805000 1.76288295 7.58138957
4.63207500 2.68361026 10.10826331
4.63207500 2.66503974 5.05336331
4.63207500 6.26009205 2.52648957
4.63207500 9.78585795 7.58138957
3.08805000 5.35793526 10.10826331
3.08805000 5.33936474 5.05336331
3.08805000 8.93441705 2.52648957
3.08805000 7.11153295 7.58138957
4.63207500 8.03226026 10.10826331
4.63207500 8.01368974 5.05336331
7.72012500 0.91144312 2.52648957
7.72012500 4.43720795 7.58138957
6.17610000 0.00930665 10.10826331
6.17610000 10.68801025 5.05336331
6.17610000 3.58576705 2.52648957
6.17610000 1.76288295 7.58138957
7.72012500 2.68361026 10.10826331
7.72012500 2.66503974 5.05336331
7.72012500 6.26009205 2.52648957
7.72012500 9.78585795 7.58138957
6.17610000 5.35793526 10.10826331
6.17610000 5.33936474 5.05336331
6.17610000 8.93441705 2.52648957
6.17610000 7.11153295 7.58138957
7.72012500 8.03226026 10.10826331
7.72012500 8.01368974 5.05336331
10.80817500 0.91144312 2.52648957
10.80817500 4.43720795 7.58138957
9.26415000 0.00930665 10.10826331
9.26415000 10.68801025 5.05336331
9.26415000 3.58576705 2.52648957
9.26415000 1.76288295 7.58138957
10.80817500 2.68361026 10.10826331
10.80817500 2.66503974 5.05336331
10.80817500 6.26009205 2.52648957
10.80817500 9.78585795 7.58138957
9.26415000 5.35793526 10.10826331
9.26415000 5.33936474 5.05336331
9.26415000 8.93441705 2.52648957
9.26415000 7.11153295 7.58138957
10.80817500 8.03226026 10.10826331
10.80817500 8.01368974 5.05336331
1.54402500 0.88499833 4.42749592
1.54402500 4.46365167 9.48239592
0.00000000 0.01989698 1.89352510
0.00000000 10.67741800 6.94842510
0.00000000 3.55932333 4.42749592
0.00000000 1.78932667 9.48239592
1.54402500 2.69421128 1.89352510
1.54402500 2.65443872 6.94842510
1.54402500 6.23364833 4.42749592
1.54402500 9.81230167 9.48239592
0.00000000 5.36853628 1.89352510
0.00000000 5.32876372 6.94842510
0.00000000 8.90797333 4.42749592
0.00000000 7.13797667 9.48239592
1.54402500 8.04286128 1.89352510
1.54402500 8.00308872 6.94842510
4.63207500 0.88499833 4.42749592
4.63207500 4.46365167 9.48239592
3.08805000 0.01989698 1.89352510
3.08805000 10.67741800 6.94842510
3.08805000 3.55932333 4.42749592
3.08805000 1.78932667 9.48239592
4.63207500 2.69421128 1.89352510
4.63207500 2.65443872 6.94842510
4.63207500 6.23364833 4.42749592
4.63207500 9.81230167 9.48239592
3.08805000 5.36853628 1.89352510
3.08805000 5.32876372 6.94842510
3.08805000 8.90797333 4.42749592
3.08805000 7.13797667 9.48239592
4.63207500 8.04286128 1.89352510
4.63207500 8.00308872 6.94842510
7.72012500 0.88499833 4.42749592
7.72012500 4.46365167 9.48239592
6.17610000 0.01989698 1.89352510
6.17610000 10.67741800 6.94842510
6.17610000 3.55932333 4.42749592
6.17610000 1.78932667 9.48239592
7.72012500 2.69421128 1.89352510
7.72012500 2.65443872 6.94842510
7.72012500 6.23364833 4.42749592
7.72012500 9.81230167 9.48239592
6.17610000 5.36853628 1.89352510
6.17610000 5.32876372 6.94842510
6.17610000 8.90797333 4.42749592
6.17610000 7.13797667 9.48239592
7.72012500 8.04286128 1.89352510
7.72012500 8.00308872 6.94842510
10.80817500 0.88499833 4.42749592
10.80817500 4.46365167 9.48239592
9.26415000 0.01989698 1.89352510
9.26415000 10.67741800 6.94842510
9.26415000 3.55932333 4.42749592
9.26415000 1.78932667 9.48239592
10.80817500 2.69421128 1.89352510
10.80817500 2.65443872 6.94842510
10.80817500 6.23364833 4.42749592
10.80817500 9.81230167 9.48239592
9.26415000 5.36853628 1.89352510
9.26415000 5.32876372 6.94842510
9.26415000 8.90797333 4.42749592
9.26415000 7.13797667 9.48239592
10.80817500 8.04286128 1.89352510
10.80817500 8.00308872 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 0.9968: real time 1.9458
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 9984 (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 0.0760: real time 0.0760
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0748: real time 0.0749
SETDIJ: cpu time 0.0809: real time 0.0811
EDDAV: cpu time 18.2349: real time 18.2810
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.8143: real time 0.8157
MIXING: cpu time 0.0498: real time 0.0498
--------------------------------------------
LOOP: cpu time 19.2599: real time 19.3079
eigenvalue-minimisations : 10470
total energy-change (2. order) :-0.9529448E+03 (-0.1154869E+03)
number of electron 511.9999992 magnetization
augmentation part -8.0695537 magnetization
Broyden mixing:
rms(total) = 0.19708E+01 rms(broyden)= 0.19706E+01
rms(prec ) = 0.19965E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.51113085
-Hartree energ DENC = -2058.62329669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.04266727
PAW double counting = 84565.31601694 -83486.68710107
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1105.97821717
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.94482970 eV
energy without entropy = -952.94482970 energy(sigma->0) = -952.94482970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
POTLOK: cpu time 0.0494: real time 0.0496
SETDIJ: cpu time 0.0826: real time 0.0828
EDDAV: cpu time 18.0786: real time 18.1299
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7748: real time 0.7758
MIXING: cpu time 0.0356: real time 0.0357
--------------------------------------------
LOOP: cpu time 19.0262: real time 19.0789
eigenvalue-minimisations : 10680
total energy-change (2. order) :-0.1136715E+02 (-0.1207108E+02)
number of electron 511.9999990 magnetization
augmentation part -7.8044721 magnetization
Broyden mixing:
rms(total) = 0.15590E+01 rms(broyden)= 0.15590E+01
rms(prec ) = 0.15712E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6575
1.6575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.51113085
-Hartree energ DENC = -2039.84036660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.73862088
PAW double counting = 80030.58867919 -78951.80783021
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1076.98025450
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.31197555 eV
energy without entropy = -964.31197555 energy(sigma->0) = -964.31197555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
POTLOK: cpu time 0.0556: real time 0.0556
SETDIJ: cpu time 0.0792: real time 0.0793
EDDAV: cpu time 17.8149: real time 17.8611
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7784: real time 0.7794
MIXING: cpu time 0.0537: real time 0.0539
--------------------------------------------
LOOP: cpu time 18.7872: real time 18.8348
eigenvalue-minimisations : 10503
total energy-change (2. order) : 0.1076211E+00 (-0.2718622E+00)
number of electron 511.9999990 magnetization
augmentation part -7.8939112 magnetization
Broyden mixing:
rms(total) = 0.58919E+00 rms(broyden)= 0.58919E+00
rms(prec ) = 0.59021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7455
0.9726 2.5183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.51113085
-Hartree energ DENC = -2060.04723917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.23650379
PAW double counting = 71051.03016933 -69972.62474126
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1096.17228617
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.20435446 eV
energy without entropy = -964.20435446 energy(sigma->0) = -964.20435446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
POTLOK: cpu time 0.0529: real time 0.0529
SETDIJ: cpu time 0.0813: real time 0.0815
EDDAV: cpu time 18.4715: real time 18.5243
DOS: cpu time 0.0053: real time 0.0052
CHARGE: cpu time 0.8057: real time 0.8068
MIXING: cpu time 0.0368: real time 0.0369
--------------------------------------------
LOOP: cpu time 19.4535: real time 19.5076
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.2735408E-01 (-0.3009297E-01)
number of electron 511.9999991 magnetization
augmentation part -7.9165417 magnetization
Broyden mixing:
rms(total) = 0.75790E-01 rms(broyden)= 0.75784E-01
rms(prec ) = 0.88651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6688
2.3823 0.9641 1.6600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.51113085
-Hartree energ DENC = -2062.30487473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.40515788
PAW double counting = 65882.24280818 -64804.04371044
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1098.44024388
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.23170853 eV
energy without entropy = -964.23170853 energy(sigma->0) = -964.23170853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
POTLOK: cpu time 0.0495: real time 0.0497
SETDIJ: cpu time 0.0815: real time 0.0817
EDDAV: cpu time 17.8077: real time 17.8593
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7743: real time 0.7760
MIXING: cpu time 0.0368: real time 0.0369
--------------------------------------------
LOOP: cpu time 18.7553: real time 18.8091
eigenvalue-minimisations : 10399
total energy-change (2. order) : 0.1345646E-01 (-0.9161263E-02)
number of electron 511.9999991 magnetization
augmentation part -7.8710470 magnetization
Broyden mixing:
rms(total) = 0.31298E-01 rms(broyden)= 0.31290E-01
rms(prec ) = 0.33504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5892
2.5856 0.9711 1.4001 1.4001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.51113085
-Hartree energ DENC = -2056.40727431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.95775835
PAW double counting = 65990.61450918 -64912.38613490
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1092.97422291
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21825207 eV
energy without entropy = -964.21825207 energy(sigma->0) = -964.21825207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0487: real time 0.0488
SETDIJ: cpu time 0.0795: real time 0.0795
EDDAV: cpu time 17.6662: real time 17.7178
DOS: cpu time 0.0056: real time 0.0056
CHARGE: cpu time 0.7960: real time 0.7977
MIXING: cpu time 0.0452: real time 0.0453
--------------------------------------------
LOOP: cpu time 18.6411: real time 18.6947
eigenvalue-minimisations : 10375
total energy-change (2. order) : 0.1981547E-03 (-0.1090572E-02)
number of electron 511.9999991 magnetization
augmentation part -7.8825195 magnetization
Broyden mixing:
rms(total) = 0.94141E-02 rms(broyden)= 0.94131E-02
rms(prec ) = 0.10171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4989
2.5187 1.0402 1.1456 1.3948 1.3948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.51113085
-Hartree energ DENC = -2058.44984332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11147907
PAW double counting = 65791.24703693 -64713.02800282
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.87260953
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21805392 eV
energy without entropy = -964.21805392 energy(sigma->0) = -964.21805392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0539: real time 0.0540
SETDIJ: cpu time 0.0813: real time 0.0814
EDDAV: cpu time 18.3170: real time 18.3722
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7908: real time 0.7919
MIXING: cpu time 0.0578: real time 0.0578
--------------------------------------------
LOOP: cpu time 19.3060: real time 19.3627
eigenvalue-minimisations : 10688
total energy-change (2. order) : 0.6667769E-04 (-0.5611872E-04)
number of electron 511.9999991 magnetization
augmentation part -7.8823068 magnetization
Broyden mixing:
rms(total) = 0.29733E-02 rms(broyden)= 0.29730E-02
rms(prec ) = 0.31424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4751
2.5524 1.7760 1.2441 1.2441 0.8954 1.1384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.51113085
-Hartree energ DENC = -2058.19502179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09367906
PAW double counting = 65848.57275197 -64770.34802691
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.62996374
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21798724 eV
energy without entropy = -964.21798724 energy(sigma->0) = -964.21798724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0515: real time 0.0516
SETDIJ: cpu time 0.0797: real time 0.0797
EDDAV: cpu time 17.9467: real time 17.9955
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7724: real time 0.7735
MIXING: cpu time 0.0470: real time 0.0470
--------------------------------------------
LOOP: cpu time 18.9027: real time 18.9527
eigenvalue-minimisations : 10552
total energy-change (2. order) :-0.5933324E-05 (-0.7917598E-05)
number of electron 511.9999991 magnetization
augmentation part -7.8819588 magnetization
Broyden mixing:
rms(total) = 0.13408E-02 rms(broyden)= 0.13407E-02
rms(prec ) = 0.14540E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4211
2.5481 1.6651 1.6651 0.9829 0.9829 1.0516 1.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.51113085
-Hartree energ DENC = -2058.15064024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09079391
PAW double counting = 65846.23533255 -64768.00898483
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.58683875
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21799318 eV
energy without entropy = -964.21799318 energy(sigma->0) = -964.21799318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0465: real time 0.0467
SETDIJ: cpu time 0.0796: real time 0.0795
EDDAV: cpu time 18.4701: real time 18.5190
DOS: cpu time 0.0054: real time 0.0053
CHARGE: cpu time 0.7932: real time 0.7939
MIXING: cpu time 0.0339: real time 0.0339
--------------------------------------------
LOOP: cpu time 19.4287: real time 19.4783
eigenvalue-minimisations : 10935
total energy-change (2. order) : 0.1167256E-05 (-0.6235068E-06)
number of electron 511.9999991 magnetization
augmentation part -7.8818866 magnetization
Broyden mixing:
rms(total) = 0.70915E-03 rms(broyden)= 0.70913E-03
rms(prec ) = 0.74442E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4499
2.5588 1.8775 1.8775 1.1767 1.1767 0.9183 1.0070 1.0070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.51113085
-Hartree energ DENC = -2058.14573605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09067519
PAW double counting = 65851.58304057 -64773.35607802
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.58143961
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21799201 eV
energy without entropy = -964.21799201 energy(sigma->0) = -964.21799201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0514: real time 0.0515
SETDIJ: cpu time 0.0808: real time 0.0808
EDDAV: cpu time 17.9815: real time 18.0357
DOS: cpu time 0.0053: real time 0.0054
CHARGE: cpu time 0.7950: real time 0.7966
MIXING: cpu time 0.0643: real time 0.0644
--------------------------------------------
LOOP: cpu time 18.9783: real time 19.0343
eigenvalue-minimisations : 10671
total energy-change (2. order) :-0.5841821E-07 (-0.2212966E-06)
number of electron 511.9999991 magnetization
augmentation part -7.8817912 magnetization
Broyden mixing:
rms(total) = 0.28854E-03 rms(broyden)= 0.28848E-03
rms(prec ) = 0.30121E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.5819 2.5819 1.5191 1.5191 1.0667 1.0667 0.9319 0.9923 0.9923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.51113085
-Hartree energ DENC = -2058.13199249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.08990243
PAW double counting = 65855.11572759 -64776.88813975
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.56784346
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21799207 eV
energy without entropy = -964.21799207 energy(sigma->0) = -964.21799207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0482: real time 0.0483
SETDIJ: cpu time 0.0820: real time 0.0821
EDDAV: cpu time 17.7021: real time 17.7548
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.7763: real time 0.7783
MIXING: cpu time 0.0655: real time 0.0656
--------------------------------------------
LOOP: cpu time 18.6795: real time 18.7344
eigenvalue-minimisations : 10392
total energy-change (2. order) :-0.4814660E-07 (-0.2788732E-07)
number of electron 511.9999991 magnetization
augmentation part -7.8816909 magnetization
Broyden mixing:
rms(total) = 0.10886E-03 rms(broyden)= 0.10883E-03
rms(prec ) = 0.12358E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4888
2.7390 2.5661 1.6200 1.6200 1.1996 1.1996 0.9472 0.9472 1.0249 1.0249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.51113085
-Hartree energ DENC = -2058.11979264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.08912567
PAW double counting = 65857.72258993 -64779.49466321
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.55608144
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21799212 eV
energy without entropy = -964.21799212 energy(sigma->0) = -964.21799212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0459: real time 0.0461
SETDIJ: cpu time 0.0799: real time 0.0802
EDDAV: cpu time 17.9803: real time 18.0321
DOS: cpu time 0.0092: real time 0.0092
CHARGE: cpu time 1.0267: real time 1.0291
MIXING: cpu time 0.0720: real time 0.0722
--------------------------------------------
LOOP: cpu time 19.2140: real time 19.2689
eigenvalue-minimisations : 10477
total energy-change (2. order) : 0.1069386E-06 (-0.1337155E-07)
number of electron 511.9999991 magnetization
augmentation part -7.8817317 magnetization
Broyden mixing:
rms(total) = 0.35039E-04 rms(broyden)= 0.35034E-04
rms(prec ) = 0.38373E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4542
2.7361 2.4941 2.0130 1.5245 1.1248 1.1248 1.1749 1.0823 1.0823 0.9607
0.6784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.51113085
-Hartree energ DENC = -2058.12563864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.08959522
PAW double counting = 65857.39946546 -64779.17158140
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.56150067
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21799201 eV
energy without entropy = -964.21799201 energy(sigma->0) = -964.21799201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0549: real time 0.0550
SETDIJ: cpu time 0.1363: real time 0.1367
EDDAV: cpu time 19.2670: real time 19.3214
DOS: cpu time 0.0087: real time 0.0088
CHARGE: cpu time 0.9936: real time 0.9960
MIXING: cpu time 0.0836: real time 0.0838
--------------------------------------------
LOOP: cpu time 20.5442: real time 20.6018
eigenvalue-minimisations : 10005
total energy-change (2. order) : 0.3752348E-08 (-0.2301913E-08)
number of electron 511.9999991 magnetization
augmentation part -7.8817375 magnetization
Broyden mixing:
rms(total) = 0.26264E-04 rms(broyden)= 0.26259E-04
rms(prec ) = 0.30653E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4493
2.7675 2.5252 2.0560 1.6274 1.1947 1.1947 1.2941 0.9348 0.9348 1.0065
1.0065 0.8497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.51113085
-Hartree energ DENC = -2058.12704410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.08970383
PAW double counting = 65857.18411201 -64778.95626119
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.56283076
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21799200 eV
energy without entropy = -964.21799200 energy(sigma->0) = -964.21799200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.0524: real time 0.0525
SETDIJ: cpu time 0.1249: real time 0.1250
EDDAV: cpu time 17.4641: real time 17.5166
DOS: cpu time 0.0083: real time 0.0083
CHARGE: cpu time 0.8095: real time 0.8110
MIXING: cpu time 0.0577: real time 0.0578
--------------------------------------------
LOOP: cpu time 18.5169: real time 18.5711
eigenvalue-minimisations : 8736
total energy-change (2. order) : 0.8433972E-08 (-0.5098563E-09)
number of electron 511.9999991 magnetization
augmentation part -7.8817376 magnetization
Broyden mixing:
rms(total) = 0.94735E-05 rms(broyden)= 0.94725E-05
rms(prec ) = 0.10429E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4361
2.7240 2.4534 2.2219 1.6743 1.2416 1.2416 1.2048 1.0620 1.0620 1.0402
1.0402 0.9438 0.7593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.51113085
-Hartree energ DENC = -2058.12684585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.08968931
PAW double counting = 65857.20615979 -64778.97831275
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.56265081
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21799200 eV
energy without entropy = -964.21799200 energy(sigma->0) = -964.21799200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.0516: real time 0.0516
SETDIJ: cpu time 0.0803: real time 0.0803
EDDAV: cpu time 11.8600: real time 11.9000
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7595: real time 0.7603
MIXING: cpu time 0.0517: real time 0.0517
--------------------------------------------
LOOP: cpu time 12.8086: real time 12.8494
eigenvalue-minimisations : 5743
total energy-change (2. order) :-0.6489017E-08 (-0.1231184E-09)
number of electron 511.9999991 magnetization
augmentation part -7.8817358 magnetization
Broyden mixing:
rms(total) = 0.41590E-05 rms(broyden)= 0.41580E-05
rms(prec ) = 0.48365E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4568
2.6730 2.5267 2.5267 1.3263 1.3263 1.5018 1.5018 1.1722 1.1722 0.9836
0.9836 0.9235 0.8886 0.8886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.51113085
-Hartree energ DENC = -2058.12650004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.08966201
PAW double counting = 65857.16871906 -64778.94087543
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.56233570
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21799200 eV
energy without entropy = -964.21799200 energy(sigma->0) = -964.21799200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.0519: real time 0.0520
SETDIJ: cpu time 0.0790: real time 0.0791
EDDAV: cpu time 11.8061: real time 11.8327
DOS: cpu time 0.0054: real time 0.0054
--------------------------------------------
LOOP: cpu time 11.9424: real time 11.9693
eigenvalue-minimisations : 5752
total energy-change (2. order) : 0.5038601E-09 (-0.2832351E-10)
number of electron 511.9999991 magnetization
augmentation part -7.8817358 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.51113085
-Hartree energ DENC = -2058.12644000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.08965788
PAW double counting = 65857.17333178 -64778.94548926
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.56228091
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21799200 eV
energy without entropy = -964.21799200 energy(sigma->0) = -964.21799200
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991
(the norm of the test charge is 1.0000)
1 -80.5171 2 -80.5172 3 -80.4745 4 -80.4745 5 -80.5172
6 -80.5172 7 -80.4745 8 -80.4745 9 -80.5172 10 -80.5172
11 -80.4745 12 -80.4745 13 -80.5172 14 -80.5172 15 -80.4745
16 -80.4745 17 -80.5171 18 -80.5172 19 -80.4745 20 -80.4745
21 -80.5172 22 -80.5172 23 -80.4745 24 -80.4745 25 -80.5172
26 -80.5172 27 -80.4745 28 -80.4745 29 -80.5172 30 -80.5172
31 -80.4745 32 -80.4745 33 -80.5171 34 -80.5172 35 -80.4745
36 -80.4745 37 -80.5172 38 -80.5172 39 -80.4745 40 -80.4745
41 -80.5172 42 -80.5172 43 -80.4745 44 -80.4745 45 -80.5172
46 -80.5172 47 -80.4745 48 -80.4745 49 -80.5171 50 -80.5172
51 -80.4745 52 -80.4745 53 -80.5172 54 -80.5172 55 -80.4745
56 -80.4745 57 -80.5172 58 -80.5172 59 -80.4745 60 -80.4745
61 -80.5172 62 -80.5172 63 -80.4745 64 -80.4745 65 -44.9022
66 -44.9022 67 -44.9634 68 -44.9634 69 -44.9022 70 -44.9022
71 -44.9634 72 -44.9634 73 -44.9022 74 -44.9022 75 -44.9634
76 -44.9634 77 -44.9022 78 -44.9022 79 -44.9634 80 -44.9634
81 -44.9022 82 -44.9022 83 -44.9634 84 -44.9634 85 -44.9022
86 -44.9022 87 -44.9634 88 -44.9634 89 -44.9022 90 -44.9022
91 -44.9634 92 -44.9634 93 -44.9022 94 -44.9022 95 -44.9634
96 -44.9634 97 -44.9022 98 -44.9022 99 -44.9634 100 -44.9634
101 -44.9022 102 -44.9022 103 -44.9634 104 -44.9634 105 -44.9022
106 -44.9022 107 -44.9634 108 -44.9634 109 -44.9022 110 -44.9022
111 -44.9634 112 -44.9634 113 -44.9022 114 -44.9022 115 -44.9634
116 -44.9634 117 -44.9022 118 -44.9022 119 -44.9634 120 -44.9634
121 -44.9022 122 -44.9022 123 -44.9634 124 -44.9634 125 -44.9022
126 -44.9022 127 -44.9634 128 -44.9634
E-fermi : 9.0028 XC(G=0): -11.3153 alpha+bet :-16.2924
Fermi energy: 9.0028405773
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -7.3375 2.00000
2 -6.5395 2.00000
3 -6.5395 2.00000
4 -6.2791 2.00000
5 -6.2791 2.00000
6 -6.1692 2.00000
7 -6.1330 2.00000
8 -5.5213 2.00000
9 -5.5213 2.00000
10 -5.5213 2.00000
11 -5.5213 2.00000
12 -5.4020 2.00000
13 -5.4020 2.00000
14 -5.3620 2.00000
15 -5.3620 2.00000
16 -5.1561 2.00000
17 -5.1560 2.00000
18 -5.1118 2.00000
19 -5.1118 2.00000
20 -4.4495 2.00000
21 -4.4495 2.00000
22 -4.4494 2.00000
23 -4.4494 2.00000
24 -4.3991 2.00000
25 -4.3991 2.00000
26 -4.3991 2.00000
27 -4.3991 2.00000
28 -4.3564 2.00000
29 -4.3564 2.00000
30 -3.9544 2.00000
31 -3.9544 2.00000
32 -3.9469 2.00000
33 -3.8058 2.00000
34 -3.4384 2.00000
35 -3.4384 2.00000
36 -3.4273 2.00000
37 -3.4145 2.00000
38 -3.4145 2.00000
39 -3.3827 2.00000
40 -3.3827 2.00000
41 -3.2837 2.00000
42 -3.2837 2.00000
43 -3.1796 2.00000
44 -3.1796 2.00000
45 -3.1565 2.00000
46 -3.1555 2.00000
47 -3.1555 2.00000
48 -2.9602 2.00000
49 -2.9602 2.00000
50 -2.9087 2.00000
51 -2.9087 2.00000
52 -2.7319 2.00000
53 -2.7319 2.00000
54 -2.4716 2.00000
55 -2.4716 2.00000
56 -2.4716 2.00000
57 -2.4716 2.00000
58 -2.4430 2.00000
59 -2.4430 2.00000
60 -2.4397 2.00000
61 -2.4359 2.00000
62 -2.4359 2.00000
63 -2.1383 2.00000
64 -2.1383 2.00000
65 -0.4851 2.00000
66 -0.4267 2.00000
67 -0.4160 2.00000
68 -0.4160 2.00000
69 -0.1399 2.00000
70 -0.1195 2.00000
71 -0.1194 2.00000
72 0.2143 2.00000
73 0.2143 2.00000
74 0.2198 2.00000
75 0.2198 2.00000
76 0.4183 2.00000
77 0.4183 2.00000
78 0.5048 2.00000
79 0.5048 2.00000
80 0.8471 2.00000
81 0.8471 2.00000
82 0.8471 2.00000
83 0.8471 2.00000
84 0.8511 2.00000
85 0.8511 2.00000
86 0.9890 2.00000
87 0.9890 2.00000
88 1.0684 2.00000
89 1.0796 2.00000
90 1.0797 2.00000
91 1.2498 2.00000
92 1.2498 2.00000
93 1.2688 2.00000
94 1.2688 2.00000
95 1.4800 2.00000
96 1.4860 2.00000
97 1.4860 2.00000
98 1.6223 2.00000
99 1.6223 2.00000
100 1.8262 2.00000
101 1.8262 2.00000
102 1.8262 2.00000
103 1.8262 2.00000
104 2.2068 2.00000
105 2.2068 2.00000
106 2.2068 2.00000
107 2.2068 2.00000
108 2.2217 2.00000
109 2.2217 2.00000
110 2.3144 2.00000
111 2.3144 2.00000
112 2.5085 2.00000
113 2.5085 2.00000
114 2.6442 2.00000
115 2.6442 2.00000
116 2.6442 2.00000
117 2.6442 2.00000
118 2.7751 2.00000
119 2.7751 2.00000
120 2.8114 2.00000
121 2.8115 2.00000
122 2.9585 2.00000
123 2.9585 2.00000
124 3.1690 2.00000
125 3.1690 2.00000
126 3.2032 2.00000
127 3.2032 2.00000
128 3.2186 2.00000
129 3.4646 2.00000
130 3.4646 2.00000
131 3.4927 2.00000
132 3.4927 2.00000
133 3.4935 2.00000
134 3.4935 2.00000
135 3.5807 2.00000
136 3.5807 2.00000
137 3.5807 2.00000
138 3.5807 2.00000
139 3.6072 2.00000
140 3.6072 2.00000
141 3.6293 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 1.4349: real time 1.4365
FORLOC: cpu time 0.0150: real time 0.0150
FORNL : cpu time 6.1703: real time 6.1722
STRESS: cpu time 14.6608: real time 14.6900
FORCOR: cpu time 0.0400: real time 0.0401
FORHAR: cpu time 0.0124: real time 0.0124
MIXING: cpu time 0.0588: real time 0.0589
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 -6091.06205 -6065.06578 -6004.55102 -0.00000 -0.00086 0.00000
Hartree 671.37377 672.18772 714.56486 -0.00000 -0.00011 0.00000
E(xc) -1819.43601 -1819.60259 -1817.87667 -0.00000 0.00001 0.00000
Local -1279.43862 -1305.23340 -1399.81768 0.00000 0.00094 -0.00000
n-local 2160.94776 2165.48455 2149.37853 -0.00000 -0.00014 0.00000
augment -367.12134 -367.42546 -366.60325 0.00000 0.00001 0.00000
Kinetic 6014.77284 6010.34411 6015.13470 0.00000 0.00002 -0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.22606 0.87885 0.41918 0.00000 -0.00013 -0.00000
in kB 0.27112 1.05405 0.50275 0.00000 -0.00015 -0.00000
external pressure = 0.61 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1335.86
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.349E-06 0.324E-03 -.132E+02 -.348E-13 0.951E-13 -.107E-13 0.945E-06 -.324E-03 0.132E+02 -.454E-06 0.371E-07 -.111E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.54402 0.91144 2.52649 -0.000000 -0.075451 0.001220
1.54402 4.43721 7.58139 -0.000000 0.075507 0.001145
0.00000 0.00931 10.10826 0.000000 -0.035764 0.000680
0.00000 10.68801 5.05336 0.000000 0.035356 0.000699
0.00000 3.58577 2.52649 -0.000000 -0.075501 0.001149
0.00000 1.76288 7.58139 0.000000 0.075530 0.001104
1.54402 2.68361 10.10826 0.000000 -0.035135 0.000726
1.54402 2.66504 5.05336 -0.000000 0.035174 0.000693
1.54402 6.26009 2.52649 -0.000000 -0.075506 0.001154
1.54402 9.78586 7.58139 -0.000000 0.075552 0.001196
0.00000 5.35794 10.10826 0.000000 -0.035194 0.000701
0.00000 5.33936 5.05336 -0.000000 0.035202 0.000699
0.00000 8.93442 2.52649 0.000000 -0.075396 0.001085
0.00000 7.11153 7.58139 0.000000 0.075508 0.001161
1.54402 8.03226 10.10826 -0.000000 -0.035127 0.000690
1.54402 8.01369 5.05336 -0.000000 0.035186 0.000705
4.63208 0.91144 2.52649 -0.000000 -0.075451 0.001220
4.63208 4.43721 7.58139 0.000000 0.075507 0.001145
3.08805 0.00931 10.10826 -0.000000 -0.035764 0.000680
3.08805 10.68801 5.05336 -0.000000 0.035356 0.000699
3.08805 3.58577 2.52649 -0.000000 -0.075501 0.001149
3.08805 1.76288 7.58139 -0.000000 0.075530 0.001104
4.63208 2.68361 10.10826 -0.000000 -0.035135 0.000726
4.63208 2.66504 5.05336 0.000000 0.035174 0.000693
4.63208 6.26009 2.52649 -0.000000 -0.075506 0.001154
4.63208 9.78586 7.58139 0.000000 0.075552 0.001196
3.08805 5.35794 10.10826 -0.000000 -0.035194 0.000701
3.08805 5.33936 5.05336 -0.000000 0.035202 0.000699
3.08805 8.93442 2.52649 -0.000000 -0.075396 0.001085
3.08805 7.11153 7.58139 -0.000000 0.075508 0.001161
4.63208 8.03226 10.10826 0.000000 -0.035127 0.000690
4.63208 8.01369 5.05336 -0.000000 0.035186 0.000705
7.72012 0.91144 2.52649 -0.000000 -0.075451 0.001220
7.72012 4.43721 7.58139 -0.000000 0.075507 0.001145
6.17610 0.00931 10.10826 0.000000 -0.035764 0.000680
6.17610 10.68801 5.05336 0.000000 0.035356 0.000699
6.17610 3.58577 2.52649 0.000000 -0.075501 0.001149
6.17610 1.76288 7.58139 -0.000000 0.075530 0.001104
7.72012 2.68361 10.10826 0.000000 -0.035135 0.000726
7.72012 2.66504 5.05336 -0.000000 0.035174 0.000693
7.72012 6.26009 2.52649 -0.000000 -0.075506 0.001154
7.72012 9.78586 7.58139 -0.000000 0.075552 0.001196
6.17610 5.35794 10.10826 0.000000 -0.035194 0.000701
6.17610 5.33936 5.05336 -0.000000 0.035202 0.000699
6.17610 8.93442 2.52649 0.000000 -0.075396 0.001085
6.17610 7.11153 7.58139 0.000000 0.075508 0.001161
7.72012 8.03226 10.10826 0.000000 -0.035127 0.000690
7.72012 8.01369 5.05336 -0.000000 0.035186 0.000705
10.80818 0.91144 2.52649 0.000000 -0.075451 0.001220
10.80818 4.43721 7.58139 0.000000 0.075507 0.001145
9.26415 0.00931 10.10826 -0.000000 -0.035764 0.000680
9.26415 10.68801 5.05336 -0.000000 0.035356 0.000699
9.26415 3.58577 2.52649 -0.000000 -0.075501 0.001149
9.26415 1.76288 7.58139 -0.000000 0.075530 0.001104
10.80818 2.68361 10.10826 0.000000 -0.035135 0.000726
10.80818 2.66504 5.05336 -0.000000 0.035174 0.000693
10.80818 6.26009 2.52649 -0.000000 -0.075506 0.001154
10.80818 9.78586 7.58139 0.000000 0.075552 0.001196
9.26415 5.35794 10.10826 -0.000000 -0.035194 0.000701
9.26415 5.33936 5.05336 -0.000000 0.035202 0.000699
9.26415 8.93442 2.52649 -0.000000 -0.075396 0.001085
9.26415 7.11153 7.58139 -0.000000 0.075508 0.001161
10.80818 8.03226 10.10826 0.000000 -0.035127 0.000690
10.80818 8.01369 5.05336 -0.000000 0.035186 0.000705
1.54402 0.88500 4.42750 0.000000 0.009629 -0.002270
1.54402 4.46365 9.48240 -0.000000 -0.009684 -0.002282
0.00000 0.01990 1.89353 0.000000 -0.032049 0.000431
0.00000 10.67742 6.94843 0.000000 0.031748 0.000418
0.00000 3.55932 4.42750 0.000000 0.009672 -0.002278
0.00000 1.78933 9.48240 -0.000000 -0.009457 -0.002347
1.54402 2.69421 1.89353 0.000000 -0.031828 0.000414
1.54402 2.65444 6.94843 -0.000000 0.031872 0.000457
1.54402 6.23365 4.42750 0.000000 0.009670 -0.002280
1.54402 9.81230 9.48240 -0.000000 -0.009486 -0.002213
0.00000 5.36854 1.89353 0.000000 -0.031854 0.000429
0.00000 5.32876 6.94843 0.000000 0.031860 0.000430
0.00000 8.90797 4.42750 0.000000 0.009629 -0.002291
0.00000 7.13798 9.48240 -0.000000 -0.009682 -0.002280
1.54402 8.04286 1.89353 0.000000 -0.031846 0.000441
1.54402 8.00309 6.94843 -0.000000 0.031863 0.000413
4.63208 0.88500 4.42750 0.000000 0.009629 -0.002270
4.63208 4.46365 9.48240 -0.000000 -0.009684 -0.002282
3.08805 0.01990 1.89353 0.000000 -0.032049 0.000431
3.08805 10.67742 6.94843 -0.000000 0.031748 0.000418
3.08805 3.55932 4.42750 0.000000 0.009672 -0.002278
3.08805 1.78933 9.48240 -0.000000 -0.009457 -0.002347
4.63208 2.69421 1.89353 0.000000 -0.031828 0.000414
4.63208 2.65444 6.94843 0.000000 0.031872 0.000457
4.63208 6.23365 4.42750 0.000000 0.009670 -0.002280
4.63208 9.81230 9.48240 -0.000000 -0.009486 -0.002213
3.08805 5.36854 1.89353 0.000000 -0.031854 0.000429
3.08805 5.32876 6.94843 -0.000000 0.031860 0.000430
3.08805 8.90797 4.42750 0.000000 0.009629 -0.002291
3.08805 7.13798 9.48240 -0.000000 -0.009682 -0.002280
4.63208 8.04286 1.89353 0.000000 -0.031846 0.000441
4.63208 8.00309 6.94843 0.000000 0.031863 0.000413
7.72012 0.88500 4.42750 0.000000 0.009629 -0.002270
7.72012 4.46365 9.48240 -0.000000 -0.009684 -0.002282
6.17610 0.01990 1.89353 0.000000 -0.032049 0.000431
6.17610 10.67742 6.94843 0.000000 0.031748 0.000418
6.17610 3.55932 4.42750 0.000000 0.009672 -0.002278
6.17610 1.78933 9.48240 -0.000000 -0.009457 -0.002347
7.72012 2.69421 1.89353 0.000000 -0.031828 0.000414
7.72012 2.65444 6.94843 -0.000000 0.031872 0.000457
7.72012 6.23365 4.42750 0.000000 0.009670 -0.002280
7.72012 9.81230 9.48240 -0.000000 -0.009486 -0.002213
6.17610 5.36854 1.89353 0.000000 -0.031854 0.000429
6.17610 5.32876 6.94843 0.000000 0.031860 0.000430
6.17610 8.90797 4.42750 0.000000 0.009629 -0.002291
6.17610 7.13798 9.48240 -0.000000 -0.009682 -0.002280
7.72012 8.04286 1.89353 0.000000 -0.031846 0.000441
7.72012 8.00309 6.94843 -0.000000 0.031863 0.000413
10.80818 0.88500 4.42750 0.000000 0.009629 -0.002270
10.80818 4.46365 9.48240 -0.000000 -0.009684 -0.002282
9.26415 0.01990 1.89353 0.000000 -0.032049 0.000431
9.26415 10.67742 6.94843 -0.000000 0.031748 0.000418
9.26415 3.55932 4.42750 0.000000 0.009672 -0.002278
9.26415 1.78933 9.48240 -0.000000 -0.009457 -0.002347
10.80818 2.69421 1.89353 0.000000 -0.031828 0.000414
10.80818 2.65444 6.94843 0.000000 0.031872 0.000457
10.80818 6.23365 4.42750 0.000000 0.009670 -0.002280
10.80818 9.81230 9.48240 -0.000000 -0.009486 -0.002213
9.26415 5.36854 1.89353 0.000000 -0.031854 0.000429
9.26415 5.32876 6.94843 0.000000 0.031860 0.000430
9.26415 8.90797 4.42750 0.000000 0.009629 -0.002291
9.26415 7.13798 9.48240 -0.000000 -0.009682 -0.002280
10.80818 8.04286 1.89353 -0.000000 -0.031846 0.000441
10.80818 8.00309 6.94843 0.000000 0.031863 0.000413
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.008601
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -964.21799200 eV
energy without entropy= -964.21799200 energy(sigma->0) = -964.21799200
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.1568: real time 0.1572
--------------------------------------------------------------------------------------------------------
stress matrix after NEB project (eV)
0.22606 0.00000 -0.00000
0.00000 0.87885 -0.00013
-0.00000 -0.00013 0.41918
FORCES: max atom, RMS 0.075562 0.044884
FORCE total and by dimension 0.507801 0.075552
Stress total and by dimension 0.999593 0.878847
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
HAMIL1: cpu time 549.1155: real time 549.9262
LRDIAG: cpu time 5.5307: real time 5.5365
LRDIIS: cpu time 21.9342: real time 21.9742
--------------------------------------------
LOOP: cpu time 576.5807: real time 577.4372
free energy TOTEN = -2836.09317467 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
HAMIL1: cpu time 550.1751: real time 550.9653
LRDIAG: cpu time 4.8792: real time 4.8816
LRDIIS: cpu time 14.8908: real time 14.9121
--------------------------------------------
LOOP: cpu time 569.9450: real time 570.7589
free energy TOTEN = -1866.76984810 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
HAMIL1: cpu time 546.1413: real time 546.8894
LRDIAG: cpu time 3.2737: real time 3.2748
LRDIIS: cpu time 14.6649: real time 14.6912
--------------------------------------------
LOOP: cpu time 564.0799: real time 564.8554
free energy TOTEN = -1871.11912440 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
LRDIAG: cpu time 3.5213: real time 3.5222
LRDIIS: cpu time 15.3019: real time 15.3312
--------------------------------------------
LOOP: cpu time 18.8231: real time 18.8533
free energy TOTEN = -1871.31927904 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
LRDIAG: cpu time 3.4700: real time 3.4731
LRDIIS: cpu time 15.2025: real time 15.2378
--------------------------------------------
LOOP: cpu time 18.6725: real time 18.7109
free energy TOTEN = -1871.32779215 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
LRDIAG: cpu time 3.0671: real time 3.0714
LRDIIS: cpu time 16.1305: real time 16.1691
--------------------------------------------
LOOP: cpu time 19.1976: real time 19.2406
free energy TOTEN = -1871.31184588 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
LRDIAG: cpu time 3.4736: real time 3.4776
LRDIIS: cpu time 17.5213: real time 17.5544
--------------------------------------------
LOOP: cpu time 20.9950: real time 21.0320
free energy TOTEN = -1871.32099564 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
LRDIAG: cpu time 3.2277: real time 3.2304
LRDIIS: cpu time 17.8264: real time 17.8648
--------------------------------------------
LOOP: cpu time 21.0540: real time 21.0952
free energy TOTEN = -1871.32518243 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
LRDIAG: cpu time 3.5024: real time 3.5053
LRDIIS: cpu time 19.1042: real time 19.1414
--------------------------------------------
LOOP: cpu time 22.6066: real time 22.6467
free energy TOTEN = -1871.34073748 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
HAMIL1: cpu time 547.2225: real time 547.7094
LRDIAG: cpu time 4.1817: real time 4.1811
LRDIIS: cpu time 22.1722: real time 22.1915
--------------------------------------------
LOOP: cpu time 573.5766: real time 574.0822
free energy TOTEN = -2798.35203245 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
HAMIL1: cpu time 553.0460: real time 553.8751
LRDIAG: cpu time 4.5773: real time 4.5818
LRDIIS: cpu time 13.6661: real time 13.6869
--------------------------------------------
LOOP: cpu time 571.2893: real time 572.1437
free energy TOTEN = -1863.92709447 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
HAMIL1: cpu time 635.8693: real time 638.5052
LRDIAG: cpu time 3.4837: real time 3.5056
LRDIIS: cpu time 19.4945: real time 19.6412
--------------------------------------------
LOOP: cpu time 658.8477: real time 661.6522
free energy TOTEN = -1868.00932943 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
LRDIAG: cpu time 3.6117: real time 3.6367
LRDIIS: cpu time 20.4070: real time 20.5646
--------------------------------------------
LOOP: cpu time 24.0186: real time 24.2012
free energy TOTEN = -1867.99425120 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
LRDIAG: cpu time 3.4404: real time 3.4638
LRDIIS: cpu time 15.8991: real time 15.9557
--------------------------------------------
LOOP: cpu time 19.3396: real time 19.4196
free energy TOTEN = -1868.02328167 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
LRDIAG: cpu time 3.2198: real time 3.2233
LRDIIS: cpu time 16.3456: real time 16.3906
--------------------------------------------
LOOP: cpu time 19.5652: real time 19.6138
free energy TOTEN = -1868.10187934 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
LRDIAG: cpu time 3.4328: real time 3.4366
LRDIIS: cpu time 16.9008: real time 16.9374
--------------------------------------------
LOOP: cpu time 20.3337: real time 20.3740
free energy TOTEN = -1868.10900718 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
LRDIAG: cpu time 3.1412: real time 3.1442
LRDIIS: cpu time 17.5803: real time 17.6244
--------------------------------------------
LOOP: cpu time 20.7215: real time 20.7685
free energy TOTEN = -1868.12306656 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
LRDIAG: cpu time 3.5667: real time 3.5706
LRDIIS: cpu time 18.3709: real time 18.4132
--------------------------------------------
LOOP: cpu time 21.9377: real time 21.9839
free energy TOTEN = -1868.10347043 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
HAMIL1: cpu time 537.5458: real time 538.4290
LRDIAG: cpu time 4.5761: real time 4.5815
LRDIIS: cpu time 21.9366: real time 21.9753
--------------------------------------------
LOOP: cpu time 564.0588: real time 564.9859
free energy TOTEN = -2793.69629105 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
HAMIL1: cpu time 544.6541: real time 545.5449
LRDIAG: cpu time 5.0994: real time 5.1038
LRDIIS: cpu time 14.4560: real time 14.4872
--------------------------------------------
LOOP: cpu time 564.2095: real time 565.1359
free energy TOTEN = -1854.48698479 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
HAMIL1: cpu time 556.2212: real time 557.1267
LRDIAG: cpu time 2.6262: real time 2.6284
LRDIIS: cpu time 14.8628: real time 14.8898
--------------------------------------------
LOOP: cpu time 573.7102: real time 574.6450
free energy TOTEN = -1858.00162553 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
LRDIAG: cpu time 3.5632: real time 3.5670
LRDIIS: cpu time 15.7438: real time 15.7705
--------------------------------------------
LOOP: cpu time 19.3069: real time 19.3375
free energy TOTEN = -1858.07543166 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
LRDIAG: cpu time 3.5642: real time 3.5670
LRDIIS: cpu time 16.5935: real time 16.6204
--------------------------------------------
LOOP: cpu time 20.1578: real time 20.1875
free energy TOTEN = -1858.13065704 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
LRDIAG: cpu time 3.2401: real time 3.2429
LRDIIS: cpu time 16.2326: real time 16.2580
--------------------------------------------
LOOP: cpu time 19.4729: real time 19.5010
free energy TOTEN = -1858.12337631 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
LRDIAG: cpu time 3.5534: real time 3.5553
LRDIIS: cpu time 17.5072: real time 17.5354
--------------------------------------------
LOOP: cpu time 21.0605: real time 21.0907
free energy TOTEN = -1858.12839150 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
LRDIAG: cpu time 3.5309: real time 3.5333
LRDIIS: cpu time 18.2435: real time 18.2738
--------------------------------------------
LOOP: cpu time 21.7744: real time 21.8071
free energy TOTEN = -1858.12972717 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
LRDIAG: cpu time 3.5693: real time 3.5719
LRDIIS: cpu time 18.1582: real time 18.1871
--------------------------------------------
LOOP: cpu time 21.7276: real time 21.7590
free energy TOTEN = -1858.12989222 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 4.5377: real time 4.5489
HAMIL1: cpu time 6.8394: real time 6.8593
LRDIAG: cpu time 3.4979: real time 3.5019
LRDIIS: cpu time 15.8417: real time 15.8749
LRDIAG: cpu time 5.1537: real time 5.1628
--------------------------------------------
LOOP: cpu time 35.8708: real time 35.9480
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 = -22.47215115
---------------------------------------------------
free energy TOTEN = -22.47215115 eV
energy without entropy = -22.47215115
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 4.3763: real time 4.3975
HAMIL1: cpu time 7.1162: real time 7.1380
LRDIAG: cpu time 3.8105: real time 3.8284
LRDIIS: cpu time 21.9615: real time 22.0718
LRDIAG: cpu time 4.3423: real time 4.3701
--------------------------------------------
LOOP: cpu time 41.6069: real time 41.8060
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 = -23.06130396
---------------------------------------------------
free energy TOTEN = -23.06130396 eV
energy without entropy = -23.06130396
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 6.7254: real time 6.7545
HAMIL1: cpu time 7.9070: real time 7.9270
LRDIAG: cpu time 4.2428: real time 4.2516
LRDIIS: cpu time 15.2405: real time 15.2725
LRDIAG: cpu time 3.5129: real time 3.5146
--------------------------------------------
LOOP: cpu time 37.6289: real time 37.7205
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 = -23.07051208
---------------------------------------------------
free energy TOTEN = -23.07051208 eV
energy without entropy = -23.07051208
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 4.3123: real time 4.3178
HAMIL1: cpu time 6.9311: real time 6.9422
LRDIAG: cpu time 4.3883: real time 4.3922
LRDIIS: cpu time 14.8523: real time 14.8792
LRDIAG: cpu time 3.2812: real time 3.2852
--------------------------------------------
LOOP: cpu time 33.7655: real time 33.8167
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 = -23.07091819
---------------------------------------------------
free energy TOTEN = -23.07091819 eV
energy without entropy = -23.07091819
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 4.0732: real time 4.0816
HAMIL1: cpu time 6.5485: real time 6.5579
LRDIAG: cpu time 3.6396: real time 3.6431
LRDIIS: cpu time 15.3914: real time 15.4269
LRDIAG: cpu time 3.5081: real time 3.5115
--------------------------------------------
LOOP: cpu time 33.1609: real time 33.2210
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 = -23.07094525
---------------------------------------------------
free energy TOTEN = -23.07094525 eV
energy without entropy = -23.07094525
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 4.4179: real time 4.4276
HAMIL1: cpu time 6.9527: real time 6.9694
LRDIAG: cpu time 3.8727: real time 3.8793
LRDIIS: cpu time 15.8024: real time 15.8419
LRDIAG: cpu time 3.5340: real time 3.5384
--------------------------------------------
LOOP: cpu time 34.5799: real time 34.6569
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 = -23.07094712
---------------------------------------------------
free energy TOTEN = -23.07094712 eV
energy without entropy = -23.07094712
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 4.4381: real time 4.4466
HAMIL1: cpu time 7.0107: real time 7.0328
LRDIAG: cpu time 3.8661: real time 3.8691
LRDIIS: cpu time 16.3729: real time 16.4050
LRDIAG: cpu time 4.1665: real time 4.1692
--------------------------------------------
LOOP: cpu time 35.8545: real time 35.9230
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 = -23.07094746
---------------------------------------------------
free energy TOTEN = -23.07094746 eV
energy without entropy = -23.07094746
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 4.4169: real time 4.4223
HAMIL1: cpu time 6.9677: real time 6.9933
LRDIAG: cpu time 3.5272: real time 3.5328
LRDIIS: cpu time 16.9488: real time 16.9944
LRDIAG: cpu time 3.5699: real time 3.5747
--------------------------------------------
LOOP: cpu time 35.4305: real time 35.5177
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 = -23.07094851
---------------------------------------------------
free energy TOTEN = -23.07094851 eV
energy without entropy = -23.07094851
----------------------------------------- Iteration 1( 9) ---------------------------------------
POT+DIJ: cpu time 4.4578: real time 4.4706
HAMIL1: cpu time 6.9512: real time 6.9778
LRDIAG: cpu time 3.8645: real time 3.8765
LRDIIS: cpu time 17.0759: real time 17.1047
LRDIAG: cpu time 3.5733: real time 3.5758
--------------------------------------------
LOOP: cpu time 35.9230: real time 36.0057
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 = -23.07094898
---------------------------------------------------
free energy TOTEN = -23.07094898 eV
energy without entropy = -23.07094898
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 46.141 0.000 0.000
dielectric tensor component 1 : 7.250 0.000 0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 4.5178: real time 4.5281
HAMIL1: cpu time 6.9893: real time 7.0042
LRDIAG: cpu time 3.9188: real time 3.9249
LRDIIS: cpu time 16.4406: real time 16.4810
LRDIAG: cpu time 5.3257: real time 5.3426
--------------------------------------------
LOOP: cpu time 37.1925: real time 37.2810
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 = -22.48356164
---------------------------------------------------
free energy TOTEN = -22.48356164 eV
energy without entropy = -22.48356164
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 4.3730: real time 4.3791
HAMIL1: cpu time 6.9674: real time 6.9797
LRDIAG: cpu time 3.8733: real time 3.8778
LRDIIS: cpu time 14.4960: real time 14.5304
LRDIAG: cpu time 5.2061: real time 5.2203
--------------------------------------------
LOOP: cpu time 34.9160: real time 34.9873
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 = -23.06617996
---------------------------------------------------
free energy TOTEN = -23.06617996 eV
energy without entropy = -23.06617996
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 4.5659: real time 4.5737
HAMIL1: cpu time 7.0414: real time 7.0556
LRDIAG: cpu time 3.9104: real time 3.9225
LRDIIS: cpu time 14.8366: real time 14.8694
LRDIAG: cpu time 3.5645: real time 3.5676
--------------------------------------------
LOOP: cpu time 33.9191: real time 33.9890
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 = -23.07521533
---------------------------------------------------
free energy TOTEN = -23.07521533 eV
energy without entropy = -23.07521533
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 4.3994: real time 4.4044
HAMIL1: cpu time 6.9961: real time 7.0073
LRDIAG: cpu time 4.0270: real time 4.0400
LRDIIS: cpu time 14.6625: real time 14.6999
LRDIAG: cpu time 3.5993: real time 3.6027
--------------------------------------------
LOOP: cpu time 33.6846: real time 33.7545
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 = -23.07561032
---------------------------------------------------
free energy TOTEN = -23.07561032 eV
energy without entropy = -23.07561032
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 4.4259: real time 4.4320
HAMIL1: cpu time 7.0019: real time 7.0231
LRDIAG: cpu time 3.9270: real time 3.9314
LRDIIS: cpu time 15.4295: real time 15.4643
LRDIAG: cpu time 3.5584: real time 3.5617
--------------------------------------------
LOOP: cpu time 34.3431: real time 34.4128
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 = -23.07563774
---------------------------------------------------
free energy TOTEN = -23.07563774 eV
energy without entropy = -23.07563774
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 4.4425: real time 4.4484
HAMIL1: cpu time 7.0050: real time 7.0257
LRDIAG: cpu time 3.9026: real time 3.9091
LRDIIS: cpu time 15.8974: real time 15.9236
LRDIAG: cpu time 3.7413: real time 3.7433
--------------------------------------------
LOOP: cpu time 34.9889: real time 35.0502
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 = -23.07563952
---------------------------------------------------
free energy TOTEN = -23.07563952 eV
energy without entropy = -23.07563952
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 4.4727: real time 4.4771
HAMIL1: cpu time 7.0319: real time 7.0572
LRDIAG: cpu time 3.9202: real time 3.9248
LRDIIS: cpu time 15.5165: real time 15.5465
LRDIAG: cpu time 3.5515: real time 3.5553
--------------------------------------------
LOOP: cpu time 34.4930: real time 34.5612
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 = -23.07563983
---------------------------------------------------
free energy TOTEN = -23.07563983 eV
energy without entropy = -23.07563983
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 4.4228: real time 4.4293
HAMIL1: cpu time 7.0160: real time 7.0434
LRDIAG: cpu time 2.8997: real time 2.9022
LRDIIS: cpu time 16.7095: real time 16.7404
LRDIAG: cpu time 3.5925: real time 3.5961
--------------------------------------------
LOOP: cpu time 34.6406: real time 34.7115
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 = -23.07564116
---------------------------------------------------
free energy TOTEN = -23.07564116 eV
energy without entropy = -23.07564116
----------------------------------------- Iteration 2( 9) ---------------------------------------
POT+DIJ: cpu time 4.4401: real time 4.4587
HAMIL1: cpu time 6.9787: real time 6.9926
LRDIAG: cpu time 3.8954: real time 3.9007
LRDIIS: cpu time 17.1372: real time 17.1731
LRDIAG: cpu time 3.5803: real time 3.5919
--------------------------------------------
LOOP: cpu time 36.0321: real time 36.1173
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 = -23.07564176
---------------------------------------------------
free energy TOTEN = -23.07564176 eV
energy without entropy = -23.07564176
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.000 46.150 -0.000
dielectric tensor component 2 : 0.000 7.251 -0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 4.3797: real time 4.3861
HAMIL1: cpu time 6.9591: real time 6.9703
LRDIAG: cpu time 3.8459: real time 3.8502
LRDIIS: cpu time 16.8034: real time 16.8355
LRDIAG: cpu time 5.5061: real time 5.5095
--------------------------------------------
LOOP: cpu time 37.4943: real time 37.5519
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 = -23.42249312
---------------------------------------------------
free energy TOTEN = -23.42249312 eV
energy without entropy = -23.42249312
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 4.3478: real time 4.3559
HAMIL1: cpu time 6.9957: real time 7.0075
LRDIAG: cpu time 3.8867: real time 3.8896
LRDIIS: cpu time 14.6751: real time 14.7285
LRDIAG: cpu time 5.6872: real time 5.6910
--------------------------------------------
LOOP: cpu time 35.5927: real time 35.6728
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 = -24.13968501
---------------------------------------------------
free energy TOTEN = -24.13968501 eV
energy without entropy = -24.13968501
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 4.9782: real time 4.9828
HAMIL1: cpu time 7.7815: real time 7.7938
LRDIAG: cpu time 4.2731: real time 4.2775
LRDIIS: cpu time 13.9832: real time 14.0310
LRDIAG: cpu time 4.0287: real time 4.0422
--------------------------------------------
LOOP: cpu time 35.0448: real time 35.1275
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 = -24.15050935
---------------------------------------------------
free energy TOTEN = -24.15050935 eV
energy without entropy = -24.15050935
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 4.6662: real time 4.6726
HAMIL1: cpu time 6.8247: real time 6.8356
LRDIAG: cpu time 3.4674: real time 3.4700
LRDIIS: cpu time 14.6228: real time 14.6617
LRDIAG: cpu time 3.6486: real time 3.6503
--------------------------------------------
LOOP: cpu time 33.2301: real time 33.2905
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 = -24.15092122
---------------------------------------------------
free energy TOTEN = -24.15092122 eV
energy without entropy = -24.15092122
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 4.5348: real time 4.5396
HAMIL1: cpu time 7.4373: real time 7.4471
LRDIAG: cpu time 3.5514: real time 3.5538
LRDIIS: cpu time 14.9874: real time 15.0076
LRDIAG: cpu time 3.3383: real time 3.3397
--------------------------------------------
LOOP: cpu time 33.8493: real time 33.8879
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 = -24.15095126
---------------------------------------------------
free energy TOTEN = -24.15095126 eV
energy without entropy = -24.15095126
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 4.7707: real time 4.7744
HAMIL1: cpu time 5.9582: real time 5.9627
LRDIAG: cpu time 3.5966: real time 3.5982
LRDIIS: cpu time 15.3733: real time 15.3934
LRDIAG: cpu time 3.2486: real time 3.2495
--------------------------------------------
LOOP: cpu time 32.9477: real time 32.9785
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 = -24.15095273
---------------------------------------------------
free energy TOTEN = -24.15095273 eV
energy without entropy = -24.15095273
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 3.8617: real time 3.8659
HAMIL1: cpu time 7.8986: real time 7.9085
LRDIAG: cpu time 3.9090: real time 3.9116
LRDIIS: cpu time 15.8351: real time 15.8615
LRDIAG: cpu time 3.2320: real time 3.2340
--------------------------------------------
LOOP: cpu time 34.7367: real time 34.7816
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 = -24.15095326
---------------------------------------------------
free energy TOTEN = -24.15095326 eV
energy without entropy = -24.15095326
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 4.0945: real time 4.1017
HAMIL1: cpu time 6.9583: real time 6.9694
LRDIAG: cpu time 3.8164: real time 3.8203
LRDIIS: cpu time 16.7889: real time 16.8103
LRDIAG: cpu time 3.2362: real time 3.2377
--------------------------------------------
LOOP: cpu time 34.8945: real time 34.9395
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 = -24.15095463
---------------------------------------------------
free energy TOTEN = -24.15095463 eV
energy without entropy = -24.15095463
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.000 -0.000 48.301
dielectric tensor component 3 : 0.000 -0.000 7.543
--------------------------------------------------------------------------------------------------------
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
------------------------------------------------------
7.250121 0.000018 0.000043
0.000010 7.251446 -0.000039
0.000039 -0.000015 7.542748
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
POT+DIJ: cpu time 4.0271: real time 4.0338
HAMIL1: cpu time 6.8546: real time 6.8630
LRDIAG: cpu time 3.2267: real time 3.2281
LRDIIS: cpu time 15.7680: real time 15.7966
LRDIAG: cpu time 4.6415: real time 4.6481
--------------------------------------------
LOOP: cpu time 34.5180: real time 34.5698
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 = -22.47215115
---------------------------------------------------
free energy TOTEN = -22.47215115 eV
energy without entropy = -22.47215115
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 3.6312: real time 3.6387
HAMIL1: cpu time 6.4295: real time 6.4380
LRDIAG: cpu time 3.5572: real time 3.5610
LRDIIS: cpu time 14.6539: real time 14.6837
LRDIAG: cpu time 4.9149: real time 4.9203
MIXING: cpu time 0.0638: real time 0.0640
--------------------------------------------
LOOP: cpu time 36.3350: real time 36.3944
Broyden mixing:
rms(total) = 0.69563E+00 rms(broyden)= 0.69552E+00
rms(prec ) = 0.81997E+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 = -23.06130396
---------------------------------------------------
free energy TOTEN = -23.06130396 eV
energy without entropy = -23.06130396
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 4.4147: real time 4.4218
HAMIL1: cpu time 7.3718: real time 7.3864
LRDIAG: cpu time 3.9273: real time 3.9321
LRDIIS: cpu time 14.7435: real time 14.7763
LRDIAG: cpu time 3.5639: real time 3.5692
MIXING: cpu time 0.0799: real time 0.0802
--------------------------------------------
LOOP: cpu time 37.2376: real time 37.3077
Broyden mixing:
rms(total) = 0.41086E+00 rms(broyden)= 0.41085E+00
rms(prec ) = 0.47805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3598
2.3598
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43798307
-V(xc)+E(xc) XCENC = 0.25239957
PAW double counting = 1.94642841 -1.94424855
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.22988884
---------------------------------------------------
free energy TOTEN = -22.41329248 eV
energy without entropy = -22.41329248
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 4.4229: real time 4.4292
HAMIL1: cpu time 6.5820: real time 6.5954
LRDIAG: cpu time 3.8996: real time 3.9058
LRDIIS: cpu time 14.9093: real time 14.9405
LRDIAG: cpu time 2.8993: real time 2.9022
MIXING: cpu time 0.0563: real time 0.0564
--------------------------------------------
LOOP: cpu time 35.8504: real time 35.9137
Broyden mixing:
rms(total) = 0.63949E-01 rms(broyden)= 0.63947E-01
rms(prec ) = 0.72655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2197
2.0619 2.3775
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33000896
-V(xc)+E(xc) XCENC = 1.41823796
PAW double counting = 10.42331226 -10.40986999
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.42447458
---------------------------------------------------
free energy TOTEN = -22.32280331 eV
energy without entropy = -22.32280331
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 4.2849: real time 4.2916
HAMIL1: cpu time 7.0027: real time 7.0168
LRDIAG: cpu time 3.8545: real time 3.8609
LRDIIS: cpu time 14.9353: real time 14.9602
LRDIAG: cpu time 3.5615: real time 3.5654
MIXING: cpu time 0.0629: real time 0.0630
--------------------------------------------
LOOP: cpu time 36.8337: real time 36.8947
Broyden mixing:
rms(total) = 0.76339E-02 rms(broyden)= 0.76329E-02
rms(prec ) = 0.83408E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0217
1.4999 2.4727 2.0926
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40504494
-V(xc)+E(xc) XCENC = 1.54872288
PAW double counting = 10.33226633 -10.31666927
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51788172
---------------------------------------------------
free energy TOTEN = -22.35860673 eV
energy without entropy = -22.35860673
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 4.0856: real time 4.0909
HAMIL1: cpu time 6.9398: real time 6.9505
LRDIAG: cpu time 3.8463: real time 3.8509
LRDIIS: cpu time 15.5909: real time 15.6153
LRDIAG: cpu time 3.5550: real time 3.5559
MIXING: cpu time 0.0642: real time 0.0644
--------------------------------------------
LOOP: cpu time 37.2031: real time 37.2536
Broyden mixing:
rms(total) = 0.37018E-02 rms(broyden)= 0.37015E-02
rms(prec ) = 0.39733E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1197
1.0574 3.0494 1.8675 2.5044
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41806840
-V(xc)+E(xc) XCENC = 1.56266874
PAW double counting = 10.13130329 -10.11574730
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52384752
---------------------------------------------------
free energy TOTEN = -22.36369120 eV
energy without entropy = -22.36369120
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 4.3349: real time 4.3386
HAMIL1: cpu time 6.9485: real time 6.9586
LRDIAG: cpu time 3.8636: real time 3.8658
LRDIIS: cpu time 15.4154: real time 15.4455
LRDIAG: cpu time 3.0623: real time 3.0644
MIXING: cpu time 0.0429: real time 0.0429
--------------------------------------------
LOOP: cpu time 35.9397: real time 35.9899
Broyden mixing:
rms(total) = 0.76002E-03 rms(broyden)= 0.75990E-03
rms(prec ) = 0.89283E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8674
2.8473 2.4399 1.9710 1.1598 0.9190
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42137508
-V(xc)+E(xc) XCENC = 1.56905360
PAW double counting = 9.93056693 -9.91510675
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53026546
---------------------------------------------------
free energy TOTEN = -22.36712676 eV
energy without entropy = -22.36712676
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 3.5191: real time 3.5259
HAMIL1: cpu time 6.9513: real time 6.9614
LRDIAG: cpu time 3.8822: real time 3.8858
LRDIIS: cpu time 15.7204: real time 15.7416
LRDIAG: cpu time 3.7700: real time 3.7714
MIXING: cpu time 0.0338: real time 0.0339
--------------------------------------------
LOOP: cpu time 37.0117: real time 37.0567
Broyden mixing:
rms(total) = 0.20065E-03 rms(broyden)= 0.20061E-03
rms(prec ) = 0.23447E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8903
2.9080 2.4538 2.0132 2.0132 0.9767 0.9767
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42400636
-V(xc)+E(xc) XCENC = 1.56975161
PAW double counting = 9.95604474 -9.94057531
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52818207
---------------------------------------------------
free energy TOTEN = -22.36696739 eV
energy without entropy = -22.36696739
----------------------------------------- Iteration 1( 9) ---------------------------------------
POT+DIJ: cpu time 4.2703: real time 4.2743
HAMIL1: cpu time 7.1649: real time 7.1832
LRDIAG: cpu time 3.9722: real time 3.9773
LRDIIS: cpu time 16.1911: real time 16.2220
LRDIAG: cpu time 3.5704: real time 3.5742
MIXING: cpu time 0.0567: real time 0.0568
--------------------------------------------
LOOP: cpu time 38.6684: real time 38.7343
Broyden mixing:
rms(total) = 0.41244E-04 rms(broyden)= 0.41233E-04
rms(prec ) = 0.46682E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8256
2.8873 2.5028 2.3178 1.9131 1.2112 1.0158 0.9310
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42358969
-V(xc)+E(xc) XCENC = 1.56971955
PAW double counting = 9.95836013 -9.94288060
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52863712
---------------------------------------------------
free energy TOTEN = -22.36702773 eV
energy without entropy = -22.36702773
----------------------------------------- Iteration 1( 10) ---------------------------------------
POT+DIJ: cpu time 4.8384: real time 4.8418
HAMIL1: cpu time 7.0394: real time 7.0476
LRDIAG: cpu time 3.0699: real time 3.0714
LRDIIS: cpu time 17.1378: real time 17.1465
LRDIAG: cpu time 3.5533: real time 3.5527
MIXING: cpu time 0.0638: real time 0.0640
--------------------------------------------
LOOP: cpu time 38.8227: real time 38.8439
Broyden mixing:
rms(total) = 0.19565E-04 rms(broyden)= 0.19563E-04
rms(prec ) = 0.21061E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8837
2.9304 2.7248 2.4653 2.1543 1.8758 1.0073 0.9559 0.9559
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42359215
-V(xc)+E(xc) XCENC = 1.56969717
PAW double counting = 9.95832296 -9.94284421
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52861574
---------------------------------------------------
free energy TOTEN = -22.36703197 eV
energy without entropy = -22.36703197
----------------------------------------- Iteration 1( 11) ---------------------------------------
POT+DIJ: cpu time 3.9691: real time 3.9712
HAMIL1: cpu time 6.2257: real time 6.2296
LRDIAG: cpu time 3.8889: real time 3.8886
LRDIIS: cpu time 17.9359: real time 17.9486
LRDIAG: cpu time 3.1917: real time 3.1911
MIXING: cpu time 0.0626: real time 0.0628
--------------------------------------------
LOOP: cpu time 38.3945: real time 38.4115
Broyden mixing:
rms(total) = 0.61327E-05 rms(broyden)= 0.61322E-05
rms(prec ) = 0.73482E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7854
2.9181 2.7459 2.4468 2.1443 1.9121 1.0430 1.0430 0.9462 0.8691
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42357789
-V(xc)+E(xc) XCENC = 1.56970353
PAW double counting = 9.95944632 -9.94396635
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52864014
---------------------------------------------------
free energy TOTEN = -22.36703452 eV
energy without entropy = -22.36703452
----------------------------------------- Iteration 1( 12) ---------------------------------------
POT+DIJ: cpu time 4.2490: real time 4.2512
HAMIL1: cpu time 6.9825: real time 6.9864
LRDIAG: cpu time 3.8808: real time 3.8807
LRDIIS: cpu time 18.5826: real time 18.5922
LRDIAG: cpu time 3.5819: real time 3.5809
MIXING: cpu time 0.0509: real time 0.0510
--------------------------------------------
LOOP: cpu time 40.4909: real time 40.5049
Broyden mixing:
rms(total) = 0.13843E-05 rms(broyden)= 0.13840E-05
rms(prec ) = 0.15452E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7287
2.9317 2.7251 2.4426 2.1662 1.8944 1.2211 1.1296 0.9279 0.9279 0.9200
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42358439
-V(xc)+E(xc) XCENC = 1.56970316
PAW double counting = 9.95936518 -9.94388545
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52863294
---------------------------------------------------
free energy TOTEN = -22.36703444 eV
energy without entropy = -22.36703444
----------------------------------------- Iteration 1( 13) ---------------------------------------
POT+DIJ: cpu time 4.3700: real time 4.3720
HAMIL1: cpu time 7.2879: real time 7.2939
LRDIAG: cpu time 3.5419: real time 3.5428
LRDIIS: cpu time 19.3759: real time 19.4055
LRDIAG: cpu time 3.5381: real time 3.5397
MIXING: cpu time 0.0530: real time 0.0529
--------------------------------------------
LOOP: cpu time 41.2704: real time 41.3134
Broyden mixing:
rms(total) = 0.10769E-05 rms(broyden)= 0.10769E-05
rms(prec ) = 0.12578E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6905
2.9426 2.7307 2.4417 2.1900 1.8141 1.8141 1.1080 0.9754 0.9754 0.9243
0.6787
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42358542
-V(xc)+E(xc) XCENC = 1.56970369
PAW double counting = 9.95935863 -9.94387892
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52863254
---------------------------------------------------
free energy TOTEN = -22.36703456 eV
energy without entropy = -22.36703456
----------------------------------------- Iteration 1( 14) ---------------------------------------
POT+DIJ: cpu time 3.7834: real time 3.7888
HAMIL1: cpu time 6.9484: real time 6.9561
LRDIAG: cpu time 3.8826: real time 3.8856
LRDIIS: cpu time 19.5458: real time 19.5666
LRDIAG: cpu time 2.9337: real time 2.9342
MIXING: cpu time 0.0806: real time 0.0807
--------------------------------------------
LOOP: cpu time 40.2640: real time 40.3010
Broyden mixing:
rms(total) = 0.45069E-06 rms(broyden)= 0.45061E-06
rms(prec ) = 0.49876E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6371
2.9476 2.7417 2.4326 2.2507 1.9225 1.9225 1.1011 0.9799 0.9799 0.9301
0.7185 0.7185
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42358667
-V(xc)+E(xc) XCENC = 1.56970390
PAW double counting = 9.95935549 -9.94387578
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52863145
---------------------------------------------------
free energy TOTEN = -22.36703451 eV
energy without entropy = -22.36703451
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 44.335 0.000 0.000
dielectric tensor component 1 : 7.006 0.000 0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0208: real time 0.0209
FORNL : cpu time 5.8216: real time 5.8183
STRESS: cpu time 13.5256: real time 13.5317
FORCOR: cpu time 0.0421: real time 0.0421
OFIELD: cpu time 0.0112: real time 0.0113
FORLOC: cpu time 0.0162: real time 0.0163
FORNL : cpu time 5.8336: real time 5.8325
STRESS: cpu time 13.9067: real time 13.9088
FORCOR: cpu time 0.0398: real time 0.0399
OFIELD: cpu time 0.0125: real time 0.0125
FORNLD: cpu time 807.7536: real time 808.4143
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
-0.00095 -0.00049 48.49130 ( -0.00002 0.00001 1.91371)
-0.00052 0.00128 0.00020 ( 0.00001 -0.00002 0.00000)
48.49137 0.00020 -0.00025 ( 1.91371 0.00000 -0.00002)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.00001 -0.00001 0.58159
-0.00001 0.00002 0.00000
0.58159 0.00000 -0.00000
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.91144 2.52649 2.66961 0.00001 -0.00003 ( 0.21283 4.00000)
1.54402 4.43721 7.58139 2.66954 0.00002 -0.00003 ( 0.21283 4.00000)
0.00000 0.00931 10.10826 2.67467 -0.00007 -0.00003 ( 0.21277 4.00000)
0.00000 10.68801 5.05336 2.67450 0.00001 -0.00002 ( 0.21277 4.00000)
0.00000 3.58577 2.52649 2.66963 0.00004 0.00005 ( 0.21283 4.00000)
0.00000 1.76288 7.58139 2.66965 -0.00004 -0.00004 ( 0.21283 4.00000)
1.54402 2.68361 10.10826 2.67455 0.00000 0.00004 ( 0.21277 4.00000)
1.54402 2.66504 5.05336 2.67468 0.00000 0.00006 ( 0.21277 4.00000)
1.54402 6.26009 2.52649 2.66961 0.00005 0.00001 ( 0.21283 4.00000)
1.54402 9.78586 7.58139 2.66959 -0.00004 -0.00001 ( 0.21283 4.00000)
0.00000 5.35794 10.10826 2.67457 0.00002 0.00003 ( 0.21277 4.00000)
0.00000 5.33936 5.05336 2.67466 0.00002 0.00002 ( 0.21277 4.00000)
0.00000 8.93442 2.52649 2.66960 -0.00001 -0.00001 ( 0.21283 4.00000)
0.00000 7.11153 7.58139 2.66960 0.00004 -0.00007 ( 0.21283 4.00000)
1.54402 8.03226 10.10826 2.67460 0.00005 -0.00001 ( 0.21277 4.00000)
1.54402 8.01369 5.05336 2.67451 -0.00001 -0.00007 ( 0.21277 4.00000)
4.63208 0.91144 2.52649 2.66957 0.00001 -0.00000 ( 0.21283 4.00000)
4.63208 4.43721 7.58139 2.66965 0.00002 0.00000 ( 0.21283 4.00000)
3.08805 0.00931 10.10826 2.67454 -0.00004 0.00002 ( 0.21277 4.00000)
3.08805 10.68801 5.05336 2.67470 -0.00003 0.00001 ( 0.21277 4.00000)
3.08805 3.58577 2.52649 2.66962 0.00006 0.00008 ( 0.21283 4.00000)
3.08805 1.76288 7.58139 2.66961 -0.00000 -0.00004 ( 0.21283 4.00000)
4.63208 2.68361 10.10826 2.67462 0.00004 -0.00001 ( 0.21277 4.00000)
4.63208 2.66504 5.05336 2.67453 0.00005 -0.00001 ( 0.21277 4.00000)
4.63208 6.26009 2.52649 2.66962 -0.00004 0.00000 ( 0.21283 4.00000)
4.63208 9.78586 7.58139 2.66955 -0.00004 -0.00008 ( 0.21283 4.00000)
3.08805 5.35794 10.10826 2.67467 0.00003 -0.00001 ( 0.21277 4.00000)
3.08805 5.33936 5.05336 2.67454 0.00003 -0.00004 ( 0.21277 4.00000)
3.08805 8.93442 2.52649 2.66960 -0.00003 0.00001 ( 0.21283 4.00000)
3.08805 7.11153 7.58139 2.66967 0.00004 0.00002 ( 0.21283 4.00000)
4.63208 8.03226 10.10826 2.67453 -0.00001 -0.00001 ( 0.21277 4.00000)
4.63208 8.01369 5.05336 2.67463 0.00001 -0.00000 ( 0.21277 4.00000)
7.72012 0.91144 2.52649 2.66961 -0.00003 -0.00001 ( 0.21283 4.00000)
7.72012 4.43721 7.58139 2.66957 0.00007 -0.00004 ( 0.21283 4.00000)
6.17610 0.00931 10.10826 2.67459 -0.00005 0.00007 ( 0.21277 4.00000)
6.17610 10.68801 5.05336 2.67452 -0.00002 0.00001 ( 0.21277 4.00000)
6.17610 3.58577 2.52649 2.66962 0.00001 0.00007 ( 0.21283 4.00000)
6.17610 1.76288 7.58139 2.66968 -0.00004 -0.00003 ( 0.21283 4.00000)
7.72012 2.68361 10.10826 2.67463 0.00004 0.00002 ( 0.21277 4.00000)
7.72012 2.66504 5.05336 2.67466 0.00004 -0.00001 ( 0.21277 4.00000)
7.72012 6.26009 2.52649 2.66959 0.00002 0.00002 ( 0.21283 4.00000)
7.72012 9.78586 7.58139 2.66964 -0.00003 0.00001 ( 0.21283 4.00000)
6.17610 5.35794 10.10826 2.67458 0.00001 0.00000 ( 0.21277 4.00000)
6.17610 5.33936 5.05336 2.67463 -0.00005 -0.00000 ( 0.21277 4.00000)
6.17610 8.93442 2.52649 2.66953 0.00004 0.00001 ( 0.21283 4.00000)
6.17610 7.11153 7.58139 2.66955 -0.00000 -0.00006 ( 0.21283 4.00000)
7.72012 8.03226 10.10826 2.67458 -0.00001 0.00001 ( 0.21277 4.00000)
7.72012 8.01369 5.05336 2.67454 0.00001 -0.00004 ( 0.21277 4.00000)
10.80818 0.91144 2.52649 2.66956 -0.00001 -0.00000 ( 0.21283 4.00000)
10.80818 4.43721 7.58139 2.66961 -0.00002 -0.00003 ( 0.21283 4.00000)
9.26415 0.00931 10.10826 2.67458 0.00007 0.00001 ( 0.21277 4.00000)
9.26415 10.68801 5.05336 2.67470 0.00002 -0.00005 ( 0.21277 4.00000)
9.26415 3.58577 2.52649 2.66960 0.00004 0.00004 ( 0.21283 4.00000)
9.26415 1.76288 7.58139 2.66958 0.00005 -0.00004 ( 0.21283 4.00000)
10.80818 2.68361 10.10826 2.67461 -0.00008 -0.00003 ( 0.21277 4.00000)
10.80818 2.66504 5.05336 2.67451 -0.00001 -0.00002 ( 0.21277 4.00000)
10.80818 6.26009 2.52649 2.66962 -0.00001 0.00003 ( 0.21283 4.00000)
10.80818 9.78586 7.58139 2.66958 0.00002 -0.00003 ( 0.21283 4.00000)
9.26415 5.35794 10.10826 2.67462 -0.00005 -0.00001 ( 0.21277 4.00000)
9.26415 5.33936 5.05336 2.67452 -0.00002 0.00001 ( 0.21277 4.00000)
9.26415 8.93442 2.52649 2.66959 -0.00001 0.00001 ( 0.21283 4.00000)
9.26415 7.11153 7.58139 2.66967 -0.00004 -0.00003 ( 0.21283 4.00000)
10.80818 8.03226 10.10826 2.67455 0.00005 0.00006 ( 0.21277 4.00000)
10.80818 8.01369 5.05336 2.67469 -0.00004 0.00000 ( 0.21277 4.00000)
1.54402 0.88500 4.42750 -2.69091 0.00019 -0.00013 ( -0.08973 4.00000)
1.54402 4.46365 9.48240 -2.69099 -0.00008 -0.00010 ( -0.08973 4.00000)
0.00000 0.01990 1.89353 -2.65024 0.00001 -0.00000 ( -0.08957 4.00000)
0.00000 10.67742 6.94843 -2.65024 0.00007 -0.00003 ( -0.08957 4.00000)
0.00000 3.55932 4.42750 -2.69090 0.00023 -0.00008 ( -0.08973 4.00000)
0.00000 1.78933 9.48240 -2.69098 -0.00004 -0.00007 ( -0.08973 4.00000)
1.54402 2.69421 1.89353 -2.65028 0.00002 -0.00003 ( -0.08957 4.00000)
1.54402 2.65444 6.94843 -2.65023 -0.00001 -0.00011 ( -0.08957 4.00000)
1.54402 6.23365 4.42750 -2.69080 -0.00005 -0.00000 ( -0.08973 4.00000)
1.54402 9.81230 9.48240 -2.69100 -0.00007 0.00001 ( -0.08973 4.00000)
0.00000 5.36854 1.89353 -2.65033 0.00003 -0.00005 ( -0.08957 4.00000)
0.00000 5.32876 6.94843 -2.65025 -0.00006 -0.00002 ( -0.08957 4.00000)
0.00000 8.90797 4.42750 -2.69081 -0.00016 0.00007 ( -0.08973 4.00000)
0.00000 7.13798 9.48240 -2.69090 -0.00004 0.00002 ( -0.08973 4.00000)
1.54402 8.04286 1.89353 -2.65021 -0.00004 0.00006 ( -0.08957 4.00000)
1.54402 8.00309 6.94843 -2.65019 0.00008 0.00002 ( -0.08957 4.00000)
4.63208 0.88500 4.42750 -2.69087 -0.00007 -0.00000 ( -0.08973 4.00000)
4.63208 4.46365 9.48240 -2.69104 -0.00002 0.00000 ( -0.08973 4.00000)
3.08805 0.01990 1.89353 -2.65029 0.00003 -0.00002 ( -0.08957 4.00000)
3.08805 10.67742 6.94843 -2.65021 -0.00004 0.00000 ( -0.08957 4.00000)
3.08805 3.55932 4.42750 -2.69081 -0.00005 -0.00005 ( -0.08973 4.00000)
3.08805 1.78933 9.48240 -2.69095 -0.00016 -0.00004 ( -0.08973 4.00000)
4.63208 2.69421 1.89353 -2.65025 -0.00006 0.00000 ( -0.08957 4.00000)
4.63208 2.65444 6.94843 -2.65029 0.00003 -0.00009 ( -0.08957 4.00000)
4.63208 6.23365 4.42750 -2.69088 0.00012 -0.00007 ( -0.08973 4.00000)
4.63208 9.81230 9.48240 -2.69093 -0.00017 0.00001 ( -0.08973 4.00000)
3.08805 5.36854 1.89353 -2.65026 0.00000 -0.00000 ( -0.08957 4.00000)
3.08805 5.32876 6.94843 -2.65025 0.00005 -0.00010 ( -0.08957 4.00000)
3.08805 8.90797 4.42750 -2.69085 0.00014 -0.00010 ( -0.08973 4.00000)
3.08805 7.13798 9.48240 -2.69091 0.00004 0.00003 ( -0.08973 4.00000)
4.63208 8.04286 1.89353 -2.65024 0.00005 -0.00003 ( -0.08957 4.00000)
4.63208 8.00309 6.94843 -2.65023 -0.00002 0.00006 ( -0.08957 4.00000)
7.72012 0.88500 4.42750 -2.69083 0.00015 -0.00014 ( -0.08973 4.00000)
7.72012 4.46365 9.48240 -2.69098 -0.00009 0.00001 ( -0.08973 4.00000)
6.17610 0.01990 1.89353 -2.65017 -0.00002 -0.00003 ( -0.08957 4.00000)
6.17610 10.67742 6.94843 -2.65022 0.00004 -0.00011 ( -0.08957 4.00000)
6.17610 3.55932 4.42750 -2.69092 0.00026 -0.00010 ( -0.08973 4.00000)
6.17610 1.78933 9.48240 -2.69107 0.00001 -0.00006 ( -0.08973 4.00000)
7.72012 2.69421 1.89353 -2.65032 0.00005 -0.00003 ( -0.08957 4.00000)
7.72012 2.65444 6.94843 -2.65024 -0.00007 -0.00005 ( -0.08957 4.00000)
7.72012 6.23365 4.42750 -2.69077 -0.00009 0.00002 ( -0.08973 4.00000)
7.72012 9.81230 9.48240 -2.69098 -0.00006 -0.00004 ( -0.08973 4.00000)
6.17610 5.36854 1.89353 -2.65033 0.00007 -0.00009 ( -0.08957 4.00000)
6.17610 5.32876 6.94843 -2.65023 -0.00000 -0.00002 ( -0.08957 4.00000)
6.17610 8.90797 4.42750 -2.69088 -0.00007 0.00000 ( -0.08973 4.00000)
6.17610 7.13798 9.48240 -2.69091 -0.00014 -0.00008 ( -0.08973 4.00000)
7.72012 8.04286 1.89353 -2.65011 -0.00004 0.00003 ( -0.08957 4.00000)
7.72012 8.00309 6.94843 -2.65023 0.00007 -0.00008 ( -0.08957 4.00000)
10.80818 0.88500 4.42750 -2.69085 -0.00012 0.00009 ( -0.08973 4.00000)
10.80818 4.46365 9.48240 -2.69099 -0.00004 -0.00008 ( -0.08973 4.00000)
9.26415 0.01990 1.89353 -2.65027 0.00005 -0.00005 ( -0.08957 4.00000)
9.26415 10.67742 6.94843 -2.65024 -0.00006 0.00005 ( -0.08957 4.00000)
9.26415 3.55932 4.42750 -2.69084 -0.00013 0.00009 ( -0.08973 4.00000)
9.26415 1.78933 9.48240 -2.69104 -0.00014 0.00003 ( -0.08973 4.00000)
10.80818 2.69421 1.89353 -2.65022 -0.00003 0.00003 ( -0.08957 4.00000)
10.80818 2.65444 6.94843 -2.65026 0.00009 -0.00007 ( -0.08957 4.00000)
10.80818 6.23365 4.42750 -2.69083 0.00019 -0.00007 ( -0.08973 4.00000)
10.80818 9.81230 9.48240 -2.69104 -0.00005 0.00002 ( -0.08973 4.00000)
9.26415 5.36854 1.89353 -2.65017 -0.00003 0.00008 ( -0.08957 4.00000)
9.26415 5.32876 6.94843 -2.65030 0.00006 -0.00008 ( -0.08957 4.00000)
9.26415 8.90797 4.42750 -2.69088 0.00015 -0.00020 ( -0.08973 4.00000)
9.26415 7.13798 9.48240 -2.69094 -0.00004 -0.00005 ( -0.08973 4.00000)
10.80818 8.04286 1.89353 -2.65022 0.00004 -0.00008 ( -0.08957 4.00000)
10.80818 8.00309 6.94843 -2.65016 -0.00007 -0.00003 ( -0.08957 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.09738 0.00006 -0.00216
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 4.3164: real time 4.3190
HAMIL1: cpu time 6.6228: real time 6.6281
LRDIAG: cpu time 3.6688: real time 3.6687
LRDIIS: cpu time 16.4173: real time 16.4250
LRDIAG: cpu time 5.2052: real time 5.2037
--------------------------------------------
LOOP: cpu time 36.2308: real time 36.2449
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 = -22.48356164
---------------------------------------------------
free energy TOTEN = -22.48356164 eV
energy without entropy = -22.48356164
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 4.3424: real time 4.3452
HAMIL1: cpu time 6.9865: real time 6.9926
LRDIAG: cpu time 3.8782: real time 3.8766
LRDIIS: cpu time 14.5669: real time 14.5740
LRDIAG: cpu time 5.1382: real time 5.1362
MIXING: cpu time 0.0608: real time 0.0608
--------------------------------------------
LOOP: cpu time 38.1154: real time 38.1270
Broyden mixing:
rms(total) = 0.69609E+00 rms(broyden)= 0.69579E+00
rms(prec ) = 0.82044E+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 = -23.06617996
---------------------------------------------------
free energy TOTEN = -23.06617996 eV
energy without entropy = -23.06617996
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 4.1975: real time 4.2007
HAMIL1: cpu time 5.8735: real time 5.8774
LRDIAG: cpu time 3.9083: real time 3.9077
LRDIIS: cpu time 15.0283: real time 15.0430
LRDIAG: cpu time 3.6113: real time 3.6124
MIXING: cpu time 0.0574: real time 0.0576
--------------------------------------------
LOOP: cpu time 35.8974: real time 35.9221
Broyden mixing:
rms(total) = 0.41084E+00 rms(broyden)= 0.41083E+00
rms(prec ) = 0.47807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3574
2.3574
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43873800
-V(xc)+E(xc) XCENC = 0.25254721
PAW double counting = 1.95668098 -1.95454255
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.22930774
---------------------------------------------------
free energy TOTEN = -22.41336010 eV
energy without entropy = -22.41336010
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 4.1424: real time 4.1504
HAMIL1: cpu time 9.5457: real time 9.5883
LRDIAG: cpu time 3.6899: real time 3.7033
LRDIIS: cpu time 16.4517: real time 16.4895
LRDIAG: cpu time 2.9781: real time 2.9776
MIXING: cpu time 0.0575: real time 0.0576
--------------------------------------------
LOOP: cpu time 40.0598: real time 40.1596
Broyden mixing:
rms(total) = 0.64214E-01 rms(broyden)= 0.64208E-01
rms(prec ) = 0.72939E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2167
2.0536 2.3798
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.32879093
-V(xc)+E(xc) XCENC = 1.41506374
PAW double counting = 10.46792163 -10.45471478
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.42161495
---------------------------------------------------
free energy TOTEN = -22.32213529 eV
energy without entropy = -22.32213529
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 4.3841: real time 4.3892
HAMIL1: cpu time 7.2202: real time 7.2289
LRDIAG: cpu time 3.9056: real time 3.9052
LRDIIS: cpu time 14.9941: real time 15.0084
LRDIAG: cpu time 3.5134: real time 3.5125
MIXING: cpu time 0.0692: real time 0.0694
--------------------------------------------
LOOP: cpu time 37.2167: real time 37.2445
Broyden mixing:
rms(total) = 0.77598E-02 rms(broyden)= 0.77581E-02
rms(prec ) = 0.84666E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0119
1.4708 2.4663 2.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40601895
-V(xc)+E(xc) XCENC = 1.54698594
PAW double counting = 10.37974187 -10.36437035
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51433553
---------------------------------------------------
free energy TOTEN = -22.35799702 eV
energy without entropy = -22.35799702
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 4.3296: real time 4.3344
HAMIL1: cpu time 7.0171: real time 7.0254
LRDIAG: cpu time 3.8822: real time 3.8815
LRDIIS: cpu time 15.3210: real time 15.3320
LRDIAG: cpu time 3.6142: real time 3.6129
MIXING: cpu time 0.0713: real time 0.0715
--------------------------------------------
LOOP: cpu time 37.4092: real time 37.4301
Broyden mixing:
rms(total) = 0.37451E-02 rms(broyden)= 0.37445E-02
rms(prec ) = 0.40233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0990
1.0461 2.9786 1.8622 2.5092
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41832240
-V(xc)+E(xc) XCENC = 1.56070924
PAW double counting = 10.17041235 -10.15508221
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52080926
---------------------------------------------------
free energy TOTEN = -22.36309228 eV
energy without entropy = -22.36309228
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 4.3329: real time 4.3345
HAMIL1: cpu time 7.0848: real time 7.0900
LRDIAG: cpu time 3.5758: real time 3.5759
LRDIIS: cpu time 15.2401: real time 15.2583
LRDIAG: cpu time 3.5426: real time 3.5408
MIXING: cpu time 0.0621: real time 0.0623
--------------------------------------------
LOOP: cpu time 36.9498: real time 36.9725
Broyden mixing:
rms(total) = 0.74125E-03 rms(broyden)= 0.74100E-03
rms(prec ) = 0.87863E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8677
2.8154 2.4292 1.9788 0.9475 1.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42183418
-V(xc)+E(xc) XCENC = 1.56716650
PAW double counting = 9.96495070 -9.94971875
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52709218
---------------------------------------------------
free energy TOTEN = -22.36652790 eV
energy without entropy = -22.36652790
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 4.2478: real time 4.2519
HAMIL1: cpu time 6.9202: real time 6.9263
LRDIAG: cpu time 3.8915: real time 3.8920
LRDIIS: cpu time 15.7585: real time 15.7793
LRDIAG: cpu time 3.5820: real time 3.5821
MIXING: cpu time 0.0440: real time 0.0442
--------------------------------------------
LOOP: cpu time 37.6049: real time 37.6363
Broyden mixing:
rms(total) = 0.21257E-03 rms(broyden)= 0.21246E-03
rms(prec ) = 0.24943E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8319
2.8774 2.4473 1.9019 1.8247 0.9701 0.9701
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42461786
-V(xc)+E(xc) XCENC = 1.56799067
PAW double counting = 9.98976263 -9.97452160
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52502069
---------------------------------------------------
free energy TOTEN = -22.36640686 eV
energy without entropy = -22.36640686
----------------------------------------- Iteration 2( 9) ---------------------------------------
POT+DIJ: cpu time 3.9106: real time 3.9132
HAMIL1: cpu time 7.0017: real time 7.0081
LRDIAG: cpu time 3.8360: real time 3.8362
LRDIIS: cpu time 16.0855: real time 16.1030
LRDIAG: cpu time 2.9595: real time 2.9595
MIXING: cpu time 0.0548: real time 0.0548
--------------------------------------------
LOOP: cpu time 36.9985: real time 37.0276
Broyden mixing:
rms(total) = 0.59993E-04 rms(broyden)= 0.59976E-04
rms(prec ) = 0.65132E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8265
2.8529 2.4717 2.2986 1.8619 1.3405 0.9974 0.9626
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42420625
-V(xc)+E(xc) XCENC = 1.56796289
PAW double counting = 9.98967428 -9.97442619
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52547898
---------------------------------------------------
free energy TOTEN = -22.36647424 eV
energy without entropy = -22.36647424
----------------------------------------- Iteration 2( 10) ---------------------------------------
POT+DIJ: cpu time 4.4415: real time 4.4435
HAMIL1: cpu time 7.0469: real time 7.0646
LRDIAG: cpu time 3.9367: real time 3.9377
LRDIIS: cpu time 17.1370: real time 17.1496
LRDIAG: cpu time 3.5260: real time 3.5262
MIXING: cpu time 0.0516: real time 0.0517
--------------------------------------------
LOOP: cpu time 39.2423: real time 39.2766
Broyden mixing:
rms(total) = 0.25575E-04 rms(broyden)= 0.25570E-04
rms(prec ) = 0.29266E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7639
2.9091 2.5494 2.4112 1.9666 1.3130 1.0690 0.9466 0.9466
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42419188
-V(xc)+E(xc) XCENC = 1.56794274
PAW double counting = 9.99096500 -9.97571557
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52548257
---------------------------------------------------
free energy TOTEN = -22.36648227 eV
energy without entropy = -22.36648227
----------------------------------------- Iteration 2( 11) ---------------------------------------
POT+DIJ: cpu time 4.2575: real time 4.2697
HAMIL1: cpu time 7.0009: real time 7.0081
LRDIAG: cpu time 3.8665: real time 3.8680
LRDIIS: cpu time 17.6459: real time 17.6617
LRDIAG: cpu time 3.6012: real time 3.6087
MIXING: cpu time 0.0519: real time 0.0518
--------------------------------------------
LOOP: cpu time 39.5662: real time 39.6114
Broyden mixing:
rms(total) = 0.81621E-05 rms(broyden)= 0.81605E-05
rms(prec ) = 0.92589E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7707
2.9052 2.6410 2.4476 2.0225 1.8794 1.1002 1.0901 0.9561 0.8939
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42416019
-V(xc)+E(xc) XCENC = 1.56794868
PAW double counting = 9.99165495 -9.97640422
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52552668
---------------------------------------------------
free energy TOTEN = -22.36648748 eV
energy without entropy = -22.36648748
----------------------------------------- Iteration 2( 12) ---------------------------------------
POT+DIJ: cpu time 4.4033: real time 4.4056
HAMIL1: cpu time 6.6597: real time 6.6652
LRDIAG: cpu time 4.0645: real time 4.0646
LRDIIS: cpu time 18.4780: real time 18.4981
LRDIAG: cpu time 3.5742: real time 3.5738
MIXING: cpu time 0.0536: real time 0.0535
--------------------------------------------
LOOP: cpu time 40.3478: real time 40.3765
Broyden mixing:
rms(total) = 0.18213E-05 rms(broyden)= 0.18207E-05
rms(prec ) = 0.20660E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7124
2.9214 2.7069 2.4429 2.1036 1.8791 1.2721 1.0861 0.9413 0.8852 0.8852
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42416651
-V(xc)+E(xc) XCENC = 1.56795039
PAW double counting = 9.99192799 -9.97667729
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52552273
---------------------------------------------------
free energy TOTEN = -22.36648815 eV
energy without entropy = -22.36648815
----------------------------------------- Iteration 2( 13) ---------------------------------------
POT+DIJ: cpu time 3.7774: real time 3.7799
HAMIL1: cpu time 6.9936: real time 7.0038
LRDIAG: cpu time 3.9136: real time 3.9141
LRDIIS: cpu time 19.7003: real time 19.7192
LRDIAG: cpu time 3.6956: real time 3.6936
MIXING: cpu time 0.0523: real time 0.0524
--------------------------------------------
LOOP: cpu time 40.8605: real time 40.8905
Broyden mixing:
rms(total) = 0.11520E-05 rms(broyden)= 0.11518E-05
rms(prec ) = 0.13473E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6559
2.9256 2.6926 2.4413 2.1543 1.8982 1.2238 1.2238 0.9696 0.9696 0.9377
0.7782
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42416634
-V(xc)+E(xc) XCENC = 1.56795035
PAW double counting = 9.99196825 -9.97671755
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52552304
---------------------------------------------------
free energy TOTEN = -22.36648833 eV
energy without entropy = -22.36648833
----------------------------------------- Iteration 2( 14) ---------------------------------------
POT+DIJ: cpu time 3.9241: real time 3.9267
HAMIL1: cpu time 6.5814: real time 6.5912
LRDIAG: cpu time 3.4855: real time 3.4847
LRDIIS: cpu time 19.1518: real time 19.1622
LRDIAG: cpu time 3.3796: real time 3.3785
MIXING: cpu time 0.0634: real time 0.0634
--------------------------------------------
LOOP: cpu time 39.4144: real time 39.4349
Broyden mixing:
rms(total) = 0.51136E-06 rms(broyden)= 0.51124E-06
rms(prec ) = 0.55422E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6160
2.9298 2.6829 2.4305 2.2239 1.9018 1.4713 1.2717 1.0056 1.0056 0.9517
0.8486 0.6686
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42416789
-V(xc)+E(xc) XCENC = 1.56795074
PAW double counting = 9.99196297 -9.97671232
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52552181
---------------------------------------------------
free energy TOTEN = -22.36648830 eV
energy without entropy = -22.36648830
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.000 44.335 -0.000
dielectric tensor component 2 : 0.000 7.006 -0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0238: real time 0.0239
FORNL : cpu time 5.7873: real time 5.7856
STRESS: cpu time 13.5618: real time 13.5656
FORCOR: cpu time 0.0447: real time 0.0446
OFIELD: cpu time 0.0053: real time 0.0053
FORLOC: cpu time 0.0153: real time 0.0153
FORNL : cpu time 5.7927: real time 5.7949
STRESS: cpu time 13.4803: real time 13.4915
FORCOR: cpu time 0.0372: real time 0.0373
OFIELD: cpu time 0.0159: real time 0.0160
FORNLD: cpu time 805.2941: real time 806.4071
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
-0.00029 0.00006 0.00054 ( 0.00000 0.00000 0.00000)
0.00007 0.00126 48.59901 ( 0.00000 -0.00001 1.91168)
0.00058 48.59903 -0.00021 ( 0.00000 1.91168 -0.00001)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
-0.00000 0.00000 0.00001
0.00000 0.00002 0.58288
0.00001 0.58288 -0.00000
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.91144 2.52649 -0.00002 2.67063 -0.00480 ( 0.21283 4.00000)
1.54402 4.43721 7.58139 0.00001 2.67063 0.00479 ( 0.21283 4.00000)
0.00000 0.00931 10.10826 0.00001 2.68081 -0.00044 ( 0.21277 4.00000)
0.00000 10.68801 5.05336 0.00004 2.68081 0.00044 ( 0.21277 4.00000)
0.00000 3.58577 2.52649 -0.00001 2.67066 -0.00484 ( 0.21283 4.00000)
0.00000 1.76288 7.58139 0.00002 2.67066 0.00486 ( 0.21283 4.00000)
1.54402 2.68361 10.10826 -0.00000 2.68083 -0.00046 ( 0.21277 4.00000)
1.54402 2.66504 5.05336 -0.00003 2.68076 0.00042 ( 0.21277 4.00000)
1.54402 6.26009 2.52649 -0.00002 2.67065 -0.00483 ( 0.21283 4.00000)
1.54402 9.78586 7.58139 -0.00002 2.67067 0.00487 ( 0.21283 4.00000)
0.00000 5.35794 10.10826 0.00001 2.68081 -0.00044 ( 0.21277 4.00000)
0.00000 5.33936 5.05336 -0.00003 2.68076 0.00045 ( 0.21277 4.00000)
0.00000 8.93442 2.52649 0.00005 2.67061 -0.00486 ( 0.21283 4.00000)
0.00000 7.11153 7.58139 -0.00001 2.67061 0.00483 ( 0.21283 4.00000)
1.54402 8.03226 10.10826 -0.00006 2.68075 -0.00041 ( 0.21277 4.00000)
1.54402 8.01369 5.05336 0.00000 2.68084 0.00043 ( 0.21277 4.00000)
4.63208 0.91144 2.52649 0.00003 2.67062 -0.00489 ( 0.21283 4.00000)
4.63208 4.43721 7.58139 -0.00002 2.67064 0.00481 ( 0.21283 4.00000)
3.08805 0.00931 10.10826 0.00001 2.68085 -0.00045 ( 0.21277 4.00000)
3.08805 10.68801 5.05336 -0.00004 2.68082 0.00047 ( 0.21277 4.00000)
3.08805 3.58577 2.52649 0.00003 2.67065 -0.00487 ( 0.21283 4.00000)
3.08805 1.76288 7.58139 0.00004 2.67064 0.00488 ( 0.21283 4.00000)
4.63208 2.68361 10.10826 0.00005 2.68073 -0.00043 ( 0.21277 4.00000)
4.63208 2.66504 5.05336 0.00002 2.68076 0.00042 ( 0.21277 4.00000)
4.63208 6.26009 2.52649 -0.00002 2.67062 -0.00485 ( 0.21283 4.00000)
4.63208 9.78586 7.58139 0.00001 2.67068 0.00491 ( 0.21283 4.00000)
3.08805 5.35794 10.10826 0.00001 2.68074 -0.00039 ( 0.21277 4.00000)
3.08805 5.33936 5.05336 -0.00000 2.68083 0.00044 ( 0.21277 4.00000)
3.08805 8.93442 2.52649 0.00001 2.67057 -0.00482 ( 0.21283 4.00000)
3.08805 7.11153 7.58139 -0.00001 2.67065 0.00487 ( 0.21283 4.00000)
4.63208 8.03226 10.10826 -0.00004 2.68085 -0.00047 ( 0.21277 4.00000)
4.63208 8.01369 5.05336 -0.00000 2.68083 0.00046 ( 0.21277 4.00000)
7.72012 0.91144 2.52649 -0.00004 2.67062 -0.00485 ( 0.21283 4.00000)
7.72012 4.43721 7.58139 -0.00002 2.67064 0.00485 ( 0.21283 4.00000)
6.17610 0.00931 10.10826 0.00004 2.68083 -0.00046 ( 0.21277 4.00000)
6.17610 10.68801 5.05336 0.00004 2.68081 0.00046 ( 0.21277 4.00000)
6.17610 3.58577 2.52649 0.00006 2.67060 -0.00484 ( 0.21283 4.00000)
6.17610 1.76288 7.58139 0.00002 2.67063 0.00489 ( 0.21283 4.00000)
7.72012 2.68361 10.10826 -0.00008 2.68075 -0.00039 ( 0.21277 4.00000)
7.72012 2.66504 5.05336 -0.00000 2.68074 0.00041 ( 0.21277 4.00000)
7.72012 6.26009 2.52649 -0.00001 2.67067 -0.00485 ( 0.21283 4.00000)
7.72012 9.78586 7.58139 0.00003 2.67065 0.00489 ( 0.21283 4.00000)
6.17610 5.35794 10.10826 -0.00008 2.68077 -0.00042 ( 0.21277 4.00000)
6.17610 5.33936 5.05336 -0.00001 2.68088 0.00040 ( 0.21277 4.00000)
6.17610 8.93442 2.52649 0.00004 2.67065 -0.00487 ( 0.21283 4.00000)
6.17610 7.11153 7.58139 -0.00000 2.67067 0.00485 ( 0.21283 4.00000)
7.72012 8.03226 10.10826 0.00005 2.68087 -0.00047 ( 0.21277 4.00000)
7.72012 8.01369 5.05336 0.00001 2.68082 0.00042 ( 0.21277 4.00000)
10.80818 0.91144 2.52649 0.00000 2.67066 -0.00486 ( 0.21283 4.00000)
10.80818 4.43721 7.58139 0.00000 2.67068 0.00482 ( 0.21283 4.00000)
9.26415 0.00931 10.10826 -0.00007 2.68074 -0.00040 ( 0.21277 4.00000)
9.26415 10.68801 5.05336 -0.00007 2.68079 0.00045 ( 0.21277 4.00000)
9.26415 3.58577 2.52649 0.00005 2.67064 -0.00488 ( 0.21283 4.00000)
9.26415 1.76288 7.58139 0.00004 2.67062 0.00485 ( 0.21283 4.00000)
10.80818 2.68361 10.10826 -0.00001 2.68082 -0.00042 ( 0.21277 4.00000)
10.80818 2.66504 5.05336 0.00000 2.68080 0.00042 ( 0.21277 4.00000)
10.80818 6.26009 2.52649 -0.00001 2.67062 -0.00483 ( 0.21283 4.00000)
10.80818 9.78586 7.58139 0.00000 2.67063 0.00483 ( 0.21283 4.00000)
9.26415 5.35794 10.10826 0.00002 2.68083 -0.00047 ( 0.21277 4.00000)
9.26415 5.33936 5.05336 -0.00002 2.68081 0.00040 ( 0.21277 4.00000)
9.26415 8.93442 2.52649 -0.00002 2.67057 -0.00483 ( 0.21283 4.00000)
9.26415 7.11153 7.58139 0.00002 2.67064 0.00491 ( 0.21283 4.00000)
10.80818 8.03226 10.10826 0.00001 2.68074 -0.00045 ( 0.21277 4.00000)
10.80818 8.01369 5.05336 -0.00002 2.68080 0.00044 ( 0.21277 4.00000)
1.54402 0.88500 4.42750 -0.00001 -2.69837 0.00213 ( -0.08973 4.00000)
1.54402 4.46365 9.48240 -0.00007 -2.69834 -0.00201 ( -0.08973 4.00000)
0.00000 0.01990 1.89353 0.00006 -2.64863 0.00300 ( -0.08957 4.00000)
0.00000 10.67742 6.94843 0.00007 -2.64871 -0.00296 ( -0.08957 4.00000)
0.00000 3.55932 4.42750 0.00003 -2.69836 0.00219 ( -0.08973 4.00000)
0.00000 1.78933 9.48240 -0.00007 -2.69836 -0.00208 ( -0.08973 4.00000)
1.54402 2.69421 1.89353 -0.00008 -2.64857 0.00302 ( -0.08957 4.00000)
1.54402 2.65444 6.94843 -0.00008 -2.64872 -0.00296 ( -0.08957 4.00000)
1.54402 6.23365 4.42750 0.00008 -2.69841 0.00208 ( -0.08973 4.00000)
1.54402 9.81230 9.48240 -0.00008 -2.69832 -0.00210 ( -0.08973 4.00000)
0.00000 5.36854 1.89353 -0.00009 -2.64862 0.00302 ( -0.08957 4.00000)
0.00000 5.32876 6.94843 -0.00003 -2.64874 -0.00298 ( -0.08957 4.00000)
0.00000 8.90797 4.42750 0.00012 -2.69839 0.00206 ( -0.08973 4.00000)
0.00000 7.13798 9.48240 0.00002 -2.69837 -0.00201 ( -0.08973 4.00000)
1.54402 8.04286 1.89353 -0.00008 -2.64867 0.00297 ( -0.08957 4.00000)
1.54402 8.00309 6.94843 -0.00001 -2.64865 -0.00293 ( -0.08957 4.00000)
4.63208 0.88500 4.42750 0.00010 -2.69837 0.00214 ( -0.08973 4.00000)
4.63208 4.46365 9.48240 0.00005 -2.69836 -0.00209 ( -0.08973 4.00000)
3.08805 0.01990 1.89353 -0.00003 -2.64858 0.00294 ( -0.08957 4.00000)
3.08805 10.67742 6.94843 0.00002 -2.64867 -0.00298 ( -0.08957 4.00000)
3.08805 3.55932 4.42750 0.00001 -2.69836 0.00210 ( -0.08973 4.00000)
3.08805 1.78933 9.48240 -0.00008 -2.69839 -0.00204 ( -0.08973 4.00000)
4.63208 2.69421 1.89353 0.00002 -2.64865 0.00295 ( -0.08957 4.00000)
4.63208 2.65444 6.94843 -0.00009 -2.64871 -0.00294 ( -0.08957 4.00000)
4.63208 6.23365 4.42750 0.00006 -2.69838 0.00212 ( -0.08973 4.00000)
4.63208 9.81230 9.48240 -0.00014 -2.69839 -0.00214 ( -0.08973 4.00000)
3.08805 5.36854 1.89353 0.00011 -2.64863 0.00293 ( -0.08957 4.00000)
3.08805 5.32876 6.94843 0.00001 -2.64870 -0.00290 ( -0.08957 4.00000)
3.08805 8.90797 4.42750 0.00007 -2.69839 0.00207 ( -0.08973 4.00000)
3.08805 7.13798 9.48240 0.00004 -2.69833 -0.00208 ( -0.08973 4.00000)
4.63208 8.04286 1.89353 -0.00003 -2.64862 0.00305 ( -0.08957 4.00000)
4.63208 8.00309 6.94843 -0.00006 -2.64874 -0.00300 ( -0.08957 4.00000)
7.72012 0.88500 4.42750 0.00007 -2.69835 0.00209 ( -0.08973 4.00000)
7.72012 4.46365 9.48240 -0.00008 -2.69828 -0.00207 ( -0.08973 4.00000)
6.17610 0.01990 1.89353 0.00002 -2.64862 0.00301 ( -0.08957 4.00000)
6.17610 10.67742 6.94843 0.00001 -2.64865 -0.00295 ( -0.08957 4.00000)
6.17610 3.55932 4.42750 0.00003 -2.69834 0.00208 ( -0.08973 4.00000)
6.17610 1.78933 9.48240 0.00003 -2.69853 -0.00204 ( -0.08973 4.00000)
7.72012 2.69421 1.89353 -0.00011 -2.64858 0.00303 ( -0.08957 4.00000)
7.72012 2.65444 6.94843 -0.00008 -2.64882 -0.00293 ( -0.08957 4.00000)
7.72012 6.23365 4.42750 -0.00001 -2.69842 0.00205 ( -0.08973 4.00000)
7.72012 9.81230 9.48240 0.00002 -2.69848 -0.00207 ( -0.08973 4.00000)
6.17610 5.36854 1.89353 -0.00001 -2.64861 0.00296 ( -0.08957 4.00000)
6.17610 5.32876 6.94843 0.00003 -2.64877 -0.00291 ( -0.08957 4.00000)
6.17610 8.90797 4.42750 0.00007 -2.69847 0.00216 ( -0.08973 4.00000)
6.17610 7.13798 9.48240 -0.00016 -2.69826 -0.00210 ( -0.08973 4.00000)
7.72012 8.04286 1.89353 -0.00002 -2.64859 0.00301 ( -0.08957 4.00000)
7.72012 8.00309 6.94843 -0.00005 -2.64863 -0.00302 ( -0.08957 4.00000)
10.80818 0.88500 4.42750 0.00012 -2.69839 0.00215 ( -0.08973 4.00000)
10.80818 4.46365 9.48240 -0.00015 -2.69827 -0.00211 ( -0.08973 4.00000)
9.26415 0.01990 1.89353 0.00000 -2.64858 0.00290 ( -0.08957 4.00000)
9.26415 10.67742 6.94843 -0.00003 -2.64871 -0.00295 ( -0.08957 4.00000)
9.26415 3.55932 4.42750 0.00010 -2.69834 0.00218 ( -0.08973 4.00000)
9.26415 1.78933 9.48240 -0.00001 -2.69844 -0.00198 ( -0.08973 4.00000)
10.80818 2.69421 1.89353 -0.00001 -2.64859 0.00308 ( -0.08957 4.00000)
10.80818 2.65444 6.94843 -0.00002 -2.64882 -0.00289 ( -0.08957 4.00000)
10.80818 6.23365 4.42750 0.00004 -2.69843 0.00209 ( -0.08973 4.00000)
10.80818 9.81230 9.48240 -0.00000 -2.69845 -0.00217 ( -0.08973 4.00000)
9.26415 5.36854 1.89353 0.00001 -2.64861 0.00291 ( -0.08957 4.00000)
9.26415 5.32876 6.94843 0.00001 -2.64873 -0.00293 ( -0.08957 4.00000)
9.26415 8.90797 4.42750 -0.00001 -2.69843 0.00207 ( -0.08973 4.00000)
9.26415 7.13798 9.48240 -0.00006 -2.69836 -0.00211 ( -0.08973 4.00000)
10.80818 8.04286 1.89353 -0.00003 -2.64858 0.00304 ( -0.08957 4.00000)
10.80818 8.00309 6.94843 -0.00001 -2.64871 -0.00300 ( -0.08957 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00048 0.14059 0.00127
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 4.3921: real time 4.3988
HAMIL1: cpu time 6.9814: real time 6.9926
LRDIAG: cpu time 3.8525: real time 3.8579
LRDIIS: cpu time 16.5190: real time 16.5454
LRDIAG: cpu time 5.1364: real time 5.1417
--------------------------------------------
LOOP: cpu time 36.8816: real time 36.9366
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 = -23.42249312
---------------------------------------------------
free energy TOTEN = -23.42249312 eV
energy without entropy = -23.42249312
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 4.1945: real time 4.2006
HAMIL1: cpu time 6.8952: real time 6.9078
LRDIAG: cpu time 3.9075: real time 3.9178
LRDIIS: cpu time 14.6755: real time 14.6994
LRDIAG: cpu time 5.3945: real time 5.3987
MIXING: cpu time 0.0605: real time 0.0604
--------------------------------------------
LOOP: cpu time 38.2729: real time 38.3319
Broyden mixing:
rms(total) = 0.70082E+00 rms(broyden)= 0.70042E+00
rms(prec ) = 0.82268E+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 = -24.13968501
---------------------------------------------------
free energy TOTEN = -24.13968501 eV
energy without entropy = -24.13968501
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 3.7958: real time 3.8006
HAMIL1: cpu time 7.0008: real time 7.0279
LRDIAG: cpu time 3.8431: real time 3.8467
LRDIIS: cpu time 14.7450: real time 14.7671
LRDIAG: cpu time 3.5111: real time 3.5146
MIXING: cpu time 0.0392: real time 0.0393
--------------------------------------------
LOOP: cpu time 36.0669: real time 36.1299
Broyden mixing:
rms(total) = 0.41486E+00 rms(broyden)= 0.41484E+00
rms(prec ) = 0.48111E+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 = -0.43525635
-V(xc)+E(xc) XCENC = 0.25515705
PAW double counting = 1.95300201 -1.95062604
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.33904624
---------------------------------------------------
free energy TOTEN = -23.51676958 eV
energy without entropy = -23.51676958
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 4.3506: real time 4.3681
HAMIL1: cpu time 7.0312: real time 7.0434
LRDIAG: cpu time 3.9235: real time 3.9280
LRDIIS: cpu time 14.9579: real time 14.9834
LRDIAG: cpu time 3.5691: real time 3.5743
MIXING: cpu time 0.0514: real time 0.0515
--------------------------------------------
LOOP: cpu time 36.9885: real time 37.0624
Broyden mixing:
rms(total) = 0.62740E-01 rms(broyden)= 0.62736E-01
rms(prec ) = 0.71388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1965
1.9964 2.3966
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33683995
-V(xc)+E(xc) XCENC = 1.44189301
PAW double counting = 10.67323464 -10.65859527
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.55447428
---------------------------------------------------
free energy TOTEN = -23.43478185 eV
energy without entropy = -23.43478185
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 4.5025: real time 4.5087
HAMIL1: cpu time 6.9720: real time 6.9841
LRDIAG: cpu time 3.8624: real time 3.8676
LRDIIS: cpu time 14.9725: real time 15.0102
LRDIAG: cpu time 3.5743: real time 3.5896
MIXING: cpu time 0.0614: real time 0.0614
--------------------------------------------
LOOP: cpu time 37.3047: real time 37.3848
Broyden mixing:
rms(total) = 0.92234E-02 rms(broyden)= 0.92213E-02
rms(prec ) = 0.10221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0009
1.4465 2.4405 2.1158
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41246685
-V(xc)+E(xc) XCENC = 1.56773953
PAW double counting = 10.74411083 -10.72734537
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.63968297
---------------------------------------------------
free energy TOTEN = -23.46764484 eV
energy without entropy = -23.46764484
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 4.3278: real time 4.3328
HAMIL1: cpu time 7.0291: real time 7.0427
LRDIAG: cpu time 2.9808: real time 2.9830
LRDIIS: cpu time 15.4258: real time 15.4578
LRDIAG: cpu time 3.7751: real time 3.7786
MIXING: cpu time 0.0304: real time 0.0304
--------------------------------------------
LOOP: cpu time 36.7194: real time 36.7797
Broyden mixing:
rms(total) = 0.37669E-02 rms(broyden)= 0.37661E-02
rms(prec ) = 0.40942E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8914
0.9841 2.4471 2.4471 1.6872
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42251803
-V(xc)+E(xc) XCENC = 1.58180319
PAW double counting = 10.53661265 -10.51985958
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64914118
---------------------------------------------------
free energy TOTEN = -23.47310296 eV
energy without entropy = -23.47310296
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 4.0433: real time 4.0507
HAMIL1: cpu time 6.1275: real time 6.1380
LRDIAG: cpu time 3.8974: real time 3.9024
LRDIIS: cpu time 15.5660: real time 15.6283
LRDIAG: cpu time 3.0840: real time 3.0868
MIXING: cpu time 0.0378: real time 0.0379
--------------------------------------------
LOOP: cpu time 35.8524: real time 35.9429
Broyden mixing:
rms(total) = 0.13303E-02 rms(broyden)= 0.13301E-02
rms(prec ) = 0.15288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8903
2.7849 2.4178 1.9791 0.9680 1.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42565760
-V(xc)+E(xc) XCENC = 1.58642842
PAW double counting = 10.41534515 -10.39865144
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65280522
---------------------------------------------------
free energy TOTEN = -23.47534070 eV
energy without entropy = -23.47534070
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 4.2991: real time 4.3050
HAMIL1: cpu time 6.9814: real time 6.9930
LRDIAG: cpu time 3.8452: real time 3.8478
LRDIIS: cpu time 15.6756: real time 15.7286
LRDIAG: cpu time 3.6037: real time 3.6057
MIXING: cpu time 0.0484: real time 0.0484
--------------------------------------------
LOOP: cpu time 37.5892: real time 37.6664
Broyden mixing:
rms(total) = 0.18778E-03 rms(broyden)= 0.18760E-03
rms(prec ) = 0.21455E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7862
2.8699 2.4544 1.9291 1.3862 1.0388 1.0388
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43005241
-V(xc)+E(xc) XCENC = 1.58981971
PAW double counting = 10.36688012 -10.35021375
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65290749
---------------------------------------------------
free energy TOTEN = -23.47647382 eV
energy without entropy = -23.47647382
----------------------------------------- Iteration 3( 9) ---------------------------------------
POT+DIJ: cpu time 4.3242: real time 4.3294
HAMIL1: cpu time 6.2180: real time 6.2288
LRDIAG: cpu time 3.8733: real time 3.8772
LRDIIS: cpu time 16.3962: real time 16.4541
LRDIAG: cpu time 3.6142: real time 3.6169
MIXING: cpu time 0.0514: real time 0.0515
--------------------------------------------
LOOP: cpu time 37.6332: real time 37.7164
Broyden mixing:
rms(total) = 0.95499E-04 rms(broyden)= 0.95480E-04
rms(prec ) = 0.10347E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8043
2.8536 2.3947 2.2260 1.8499 1.2777 1.0824 0.9455
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42972276
-V(xc)+E(xc) XCENC = 1.58980793
PAW double counting = 10.36289711 -10.34622901
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65330764
---------------------------------------------------
free energy TOTEN = -23.47655436 eV
energy without entropy = -23.47655436
----------------------------------------- Iteration 3( 10) ---------------------------------------
POT+DIJ: cpu time 4.3859: real time 4.3921
HAMIL1: cpu time 6.9661: real time 6.9776
LRDIAG: cpu time 3.9168: real time 3.9413
LRDIIS: cpu time 16.7548: real time 16.7833
LRDIAG: cpu time 3.5497: real time 3.5531
MIXING: cpu time 0.0496: real time 0.0497
--------------------------------------------
LOOP: cpu time 38.7833: real time 38.8618
Broyden mixing:
rms(total) = 0.27214E-04 rms(broyden)= 0.27206E-04
rms(prec ) = 0.31972E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8051
2.9524 2.5472 2.3452 2.0249 1.2935 1.2935 0.9920 0.9920
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42986582
-V(xc)+E(xc) XCENC = 1.58986747
PAW double counting = 10.36590533 -10.34923350
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65323514
---------------------------------------------------
free energy TOTEN = -23.47656166 eV
energy without entropy = -23.47656166
----------------------------------------- Iteration 3( 11) ---------------------------------------
POT+DIJ: cpu time 4.5822: real time 4.5873
HAMIL1: cpu time 6.9971: real time 7.0281
LRDIAG: cpu time 3.8591: real time 3.8648
LRDIIS: cpu time 17.7287: real time 17.7593
LRDIAG: cpu time 3.9574: real time 3.9618
MIXING: cpu time 0.0528: real time 0.0530
--------------------------------------------
LOOP: cpu time 40.3724: real time 40.4623
Broyden mixing:
rms(total) = 0.15902E-04 rms(broyden)= 0.15900E-04
rms(prec ) = 0.19435E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7157
2.9407 2.6500 2.4226 1.9764 1.3764 1.2740 1.0601 0.9787 0.7627
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42979010
-V(xc)+E(xc) XCENC = 1.58985275
PAW double counting = 10.36628594 -10.34961308
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65330521
---------------------------------------------------
free energy TOTEN = -23.47656970 eV
energy without entropy = -23.47656970
----------------------------------------- Iteration 3( 12) ---------------------------------------
POT+DIJ: cpu time 4.3233: real time 4.3278
HAMIL1: cpu time 6.9933: real time 7.0020
LRDIAG: cpu time 4.7465: real time 4.7495
LRDIIS: cpu time 18.4429: real time 18.4938
LRDIAG: cpu time 3.1330: real time 3.1353
MIXING: cpu time 0.0628: real time 0.0629
--------------------------------------------
LOOP: cpu time 40.0930: real time 40.1639
Broyden mixing:
rms(total) = 0.46018E-05 rms(broyden)= 0.46009E-05
rms(prec ) = 0.53098E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7348
2.9713 2.6537 2.4561 2.1330 1.8844 1.3272 0.9808 0.9808 0.9805 0.9805
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42981277
-V(xc)+E(xc) XCENC = 1.58985650
PAW double counting = 10.36653194 -10.34985914
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65328492
---------------------------------------------------
free energy TOTEN = -23.47656840 eV
energy without entropy = -23.47656840
----------------------------------------- Iteration 3( 13) ---------------------------------------
POT+DIJ: cpu time 3.6139: real time 3.6190
HAMIL1: cpu time 7.0166: real time 7.0303
LRDIAG: cpu time 3.9209: real time 3.9255
LRDIIS: cpu time 18.9191: real time 18.9782
LRDIAG: cpu time 3.5776: real time 3.5801
MIXING: cpu time 0.0733: real time 0.0731
--------------------------------------------
LOOP: cpu time 40.2735: real time 40.3597
Broyden mixing:
rms(total) = 0.27895E-05 rms(broyden)= 0.27894E-05
rms(prec ) = 0.35129E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6997
3.0328 2.7516 2.4337 2.2680 1.9352 1.2697 1.2697 1.0209 1.0209 0.9544
0.7398
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42982069
-V(xc)+E(xc) XCENC = 1.58985953
PAW double counting = 10.36668678 -10.35001407
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65328019
---------------------------------------------------
free energy TOTEN = -23.47656864 eV
energy without entropy = -23.47656864
----------------------------------------- Iteration 3( 14) ---------------------------------------
POT+DIJ: cpu time 4.2959: real time 4.3017
HAMIL1: cpu time 6.9880: real time 7.0069
LRDIAG: cpu time 3.7638: real time 3.7691
LRDIIS: cpu time 18.5490: real time 18.5939
LRDIAG: cpu time 3.6027: real time 3.6081
MIXING: cpu time 0.0754: real time 0.0754
--------------------------------------------
LOOP: cpu time 40.4424: real time 40.5270
Broyden mixing:
rms(total) = 0.56535E-06 rms(broyden)= 0.56381E-06
rms(prec ) = 0.63168E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6443
3.0229 2.7731 2.4148 2.3100 1.9534 1.3121 1.3121 1.0407 1.0407 0.9425
0.8803 0.7287
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42982138
-V(xc)+E(xc) XCENC = 1.58985906
PAW double counting = 10.36669429 -10.35002162
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65327895
---------------------------------------------------
free energy TOTEN = -23.47656861 eV
energy without entropy = -23.47656861
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.000 -0.000 46.554
dielectric tensor component 3 : 0.000 -0.000 7.306
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0172: real time 0.0173
FORNL : cpu time 5.8209: real time 5.8272
STRESS: cpu time 13.6765: real time 13.7034
FORCOR: cpu time 0.0398: real time 0.0399
OFIELD: cpu time 0.0100: real time 0.0100
FORLOC: cpu time 0.0172: real time 0.0172
FORNL : cpu time 5.8094: real time 5.8130
STRESS: cpu time 13.3988: real time 13.4274
FORCOR: cpu time 0.0404: real time 0.0405
OFIELD: cpu time 0.0128: real time 0.0128
FORNLD: cpu time 847.8477: real time 849.8032
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
43.70001 0.00008 -0.00002 ( 1.94866 0.00000 0.00000)
0.00009 43.20710 -0.00189 ( 0.00000 1.94522 -0.00000)
0.00002 -0.00188-81.59478 ( 0.00000 -0.00000 -3.82761)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.52412 0.00000 -0.00000
0.00000 0.51821 -0.00002
0.00000 -0.00002 -0.97862
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.91144 2.52649 0.00005 -0.00856 2.62961 ( 0.21283 4.00000)
1.54402 4.43721 7.58139 0.00001 0.00852 2.62954 ( 0.21283 4.00000)
0.00000 0.00931 10.10826 0.00007 0.00629 2.90864 ( 0.21277 4.00000)
0.00000 10.68801 5.05336 0.00002 -0.00619 2.90864 ( 0.21277 4.00000)
0.00000 3.58577 2.52649 0.00009 -0.00856 2.62956 ( 0.21283 4.00000)
0.00000 1.76288 7.58139 -0.00004 0.00861 2.62946 ( 0.21283 4.00000)
1.54402 2.68361 10.10826 -0.00001 0.00621 2.90867 ( 0.21277 4.00000)
1.54402 2.66504 5.05336 -0.00002 -0.00625 2.90871 ( 0.21277 4.00000)
1.54402 6.26009 2.52649 -0.00008 -0.00860 2.62950 ( 0.21283 4.00000)
1.54402 9.78586 7.58139 -0.00001 0.00861 2.62950 ( 0.21283 4.00000)
0.00000 5.35794 10.10826 -0.00008 0.00616 2.90869 ( 0.21277 4.00000)
0.00000 5.33936 5.05336 -0.00003 -0.00623 2.90873 ( 0.21277 4.00000)
0.00000 8.93442 2.52649 0.00003 -0.00852 2.62955 ( 0.21283 4.00000)
0.00000 7.11153 7.58139 -0.00002 0.00852 2.62958 ( 0.21283 4.00000)
1.54402 8.03226 10.10826 0.00009 0.00629 2.90861 ( 0.21277 4.00000)
1.54402 8.01369 5.05336 -0.00003 -0.00622 2.90868 ( 0.21277 4.00000)
4.63208 0.91144 2.52649 -0.00003 -0.00856 2.62961 ( 0.21283 4.00000)
4.63208 4.43721 7.58139 0.00004 0.00857 2.62956 ( 0.21283 4.00000)
3.08805 0.00931 10.10826 -0.00008 0.00623 2.90862 ( 0.21277 4.00000)
3.08805 10.68801 5.05336 0.00000 -0.00620 2.90865 ( 0.21277 4.00000)
3.08805 3.58577 2.52649 0.00002 -0.00853 2.62956 ( 0.21283 4.00000)
3.08805 1.76288 7.58139 -0.00004 0.00857 2.62949 ( 0.21283 4.00000)
4.63208 2.68361 10.10826 0.00008 0.00633 2.90865 ( 0.21277 4.00000)
4.63208 2.66504 5.05336 -0.00008 -0.00618 2.90865 ( 0.21277 4.00000)
4.63208 6.26009 2.52649 -0.00006 -0.00860 2.62956 ( 0.21283 4.00000)
4.63208 9.78586 7.58139 0.00002 0.00855 2.62945 ( 0.21283 4.00000)
3.08805 5.35794 10.10826 0.00001 0.00619 2.90862 ( 0.21277 4.00000)
3.08805 5.33936 5.05336 0.00005 -0.00626 2.90866 ( 0.21277 4.00000)
3.08805 8.93442 2.52649 -0.00002 -0.00857 2.62960 ( 0.21283 4.00000)
3.08805 7.11153 7.58139 0.00003 0.00861 2.62951 ( 0.21283 4.00000)
4.63208 8.03226 10.10826 -0.00000 0.00622 2.90872 ( 0.21277 4.00000)
4.63208 8.01369 5.05336 -0.00004 -0.00625 2.90871 ( 0.21277 4.00000)
7.72012 0.91144 2.52649 -0.00005 -0.00852 2.62958 ( 0.21283 4.00000)
7.72012 4.43721 7.58139 -0.00004 0.00858 2.62952 ( 0.21283 4.00000)
6.17610 0.00931 10.10826 0.00001 0.00625 2.90852 ( 0.21277 4.00000)
6.17610 10.68801 5.05336 -0.00007 -0.00625 2.90866 ( 0.21277 4.00000)
6.17610 3.58577 2.52649 -0.00004 -0.00854 2.62964 ( 0.21283 4.00000)
6.17610 1.76288 7.58139 -0.00004 0.00856 2.62950 ( 0.21283 4.00000)
7.72012 2.68361 10.10826 0.00008 0.00628 2.90866 ( 0.21277 4.00000)
7.72012 2.66504 5.05336 -0.00000 -0.00619 2.90869 ( 0.21277 4.00000)
7.72012 6.26009 2.52649 -0.00003 -0.00859 2.62952 ( 0.21283 4.00000)
7.72012 9.78586 7.58139 0.00004 0.00857 2.62946 ( 0.21283 4.00000)
6.17610 5.35794 10.10826 -0.00001 0.00621 2.90875 ( 0.21277 4.00000)
6.17610 5.33936 5.05336 0.00001 -0.00633 2.90867 ( 0.21277 4.00000)
6.17610 8.93442 2.52649 0.00007 -0.00862 2.62954 ( 0.21283 4.00000)
6.17610 7.11153 7.58139 -0.00006 0.00860 2.62950 ( 0.21283 4.00000)
7.72012 8.03226 10.10826 -0.00009 0.00617 2.90860 ( 0.21277 4.00000)
7.72012 8.01369 5.05336 -0.00013 -0.00621 2.90864 ( 0.21277 4.00000)
10.80818 0.91144 2.52649 -0.00002 -0.00857 2.62961 ( 0.21283 4.00000)
10.80818 4.43721 7.58139 0.00008 0.00861 2.62949 ( 0.21283 4.00000)
9.26415 0.00931 10.10826 -0.00004 0.00626 2.90854 ( 0.21277 4.00000)
9.26415 10.68801 5.05336 -0.00000 -0.00624 2.90868 ( 0.21277 4.00000)
9.26415 3.58577 2.52649 0.00003 -0.00862 2.62961 ( 0.21283 4.00000)
9.26415 1.76288 7.58139 -0.00005 0.00858 2.62950 ( 0.21283 4.00000)
10.80818 2.68361 10.10826 0.00011 0.00628 2.90869 ( 0.21277 4.00000)
10.80818 2.66504 5.05336 -0.00000 -0.00617 2.90868 ( 0.21277 4.00000)
10.80818 6.26009 2.52649 -0.00001 -0.00859 2.62956 ( 0.21283 4.00000)
10.80818 9.78586 7.58139 -0.00002 0.00856 2.62947 ( 0.21283 4.00000)
9.26415 5.35794 10.10826 -0.00003 0.00618 2.90871 ( 0.21277 4.00000)
9.26415 5.33936 5.05336 0.00007 -0.00624 2.90873 ( 0.21277 4.00000)
9.26415 8.93442 2.52649 0.00005 -0.00859 2.62959 ( 0.21283 4.00000)
9.26415 7.11153 7.58139 0.00005 0.00859 2.62950 ( 0.21283 4.00000)
10.80818 8.03226 10.10826 -0.00001 0.00621 2.90864 ( 0.21277 4.00000)
10.80818 8.01369 5.05336 -0.00012 -0.00633 2.90868 ( 0.21277 4.00000)
1.54402 0.88500 4.42750 -0.00001 0.01144 -2.73218 ( -0.08973 4.00000)
1.54402 4.46365 9.48240 0.00003 -0.01144 -2.73224 ( -0.08973 4.00000)
0.00000 0.01990 1.89353 0.00003 -0.00879 -2.80321 ( -0.08957 4.00000)
0.00000 10.67742 6.94843 -0.00001 0.00873 -2.80314 ( -0.08957 4.00000)
0.00000 3.55932 4.42750 0.00005 0.01148 -2.73215 ( -0.08973 4.00000)
0.00000 1.78933 9.48240 -0.00007 -0.01139 -2.73208 ( -0.08973 4.00000)
1.54402 2.69421 1.89353 -0.00014 -0.00862 -2.80313 ( -0.08957 4.00000)
1.54402 2.65444 6.94843 -0.00001 0.00871 -2.80318 ( -0.08957 4.00000)
1.54402 6.23365 4.42750 -0.00012 0.01144 -2.73215 ( -0.08973 4.00000)
1.54402 9.81230 9.48240 -0.00002 -0.01141 -2.73219 ( -0.08973 4.00000)
0.00000 5.36854 1.89353 -0.00002 -0.00870 -2.80320 ( -0.08957 4.00000)
0.00000 5.32876 6.94843 -0.00016 0.00878 -2.80305 ( -0.08957 4.00000)
0.00000 8.90797 4.42750 0.00015 0.01146 -2.73212 ( -0.08973 4.00000)
0.00000 7.13798 9.48240 -0.00006 -0.01141 -2.73212 ( -0.08973 4.00000)
1.54402 8.04286 1.89353 0.00004 -0.00860 -2.80318 ( -0.08957 4.00000)
1.54402 8.00309 6.94843 -0.00004 0.00867 -2.80310 ( -0.08957 4.00000)
4.63208 0.88500 4.42750 -0.00007 0.01142 -2.73219 ( -0.08973 4.00000)
4.63208 4.46365 9.48240 -0.00009 -0.01150 -2.73216 ( -0.08973 4.00000)
3.08805 0.01990 1.89353 -0.00018 -0.00863 -2.80320 ( -0.08957 4.00000)
3.08805 10.67742 6.94843 -0.00010 0.00876 -2.80321 ( -0.08957 4.00000)
3.08805 3.55932 4.42750 0.00003 0.01146 -2.73204 ( -0.08973 4.00000)
3.08805 1.78933 9.48240 -0.00004 -0.01139 -2.73218 ( -0.08973 4.00000)
4.63208 2.69421 1.89353 0.00003 -0.00856 -2.80301 ( -0.08957 4.00000)
4.63208 2.65444 6.94843 -0.00008 0.00875 -2.80325 ( -0.08957 4.00000)
4.63208 6.23365 4.42750 -0.00010 0.01141 -2.73218 ( -0.08973 4.00000)
4.63208 9.81230 9.48240 -0.00001 -0.01141 -2.73214 ( -0.08973 4.00000)
3.08805 5.36854 1.89353 0.00012 -0.00881 -2.80321 ( -0.08957 4.00000)
3.08805 5.32876 6.94843 -0.00004 0.00881 -2.80311 ( -0.08957 4.00000)
3.08805 8.90797 4.42750 0.00006 0.01143 -2.73217 ( -0.08973 4.00000)
3.08805 7.13798 9.48240 -0.00008 -0.01134 -2.73207 ( -0.08973 4.00000)
4.63208 8.04286 1.89353 -0.00011 -0.00867 -2.80314 ( -0.08957 4.00000)
4.63208 8.00309 6.94843 -0.00005 0.00873 -2.80323 ( -0.08957 4.00000)
7.72012 0.88500 4.42750 -0.00001 0.01146 -2.73213 ( -0.08973 4.00000)
7.72012 4.46365 9.48240 0.00004 -0.01145 -2.73222 ( -0.08973 4.00000)
6.17610 0.01990 1.89353 0.00010 -0.00867 -2.80319 ( -0.08957 4.00000)
6.17610 10.67742 6.94843 -0.00014 0.00875 -2.80324 ( -0.08957 4.00000)
6.17610 3.55932 4.42750 0.00002 0.01148 -2.73214 ( -0.08973 4.00000)
6.17610 1.78933 9.48240 -0.00014 -0.01146 -2.73226 ( -0.08973 4.00000)
7.72012 2.69421 1.89353 0.00008 -0.00863 -2.80315 ( -0.08957 4.00000)
7.72012 2.65444 6.94843 -0.00003 0.00877 -2.80332 ( -0.08957 4.00000)
7.72012 6.23365 4.42750 -0.00010 0.01152 -2.73222 ( -0.08973 4.00000)
7.72012 9.81230 9.48240 -0.00005 -0.01137 -2.73226 ( -0.08973 4.00000)
6.17610 5.36854 1.89353 -0.00005 -0.00876 -2.80321 ( -0.08957 4.00000)
6.17610 5.32876 6.94843 -0.00009 0.00872 -2.80294 ( -0.08957 4.00000)
6.17610 8.90797 4.42750 0.00011 0.01154 -2.73219 ( -0.08973 4.00000)
6.17610 7.13798 9.48240 0.00004 -0.01129 -2.73204 ( -0.08973 4.00000)
7.72012 8.04286 1.89353 -0.00021 -0.00870 -2.80323 ( -0.08957 4.00000)
7.72012 8.00309 6.94843 -0.00014 0.00873 -2.80317 ( -0.08957 4.00000)
10.80818 0.88500 4.42750 -0.00005 0.01137 -2.73228 ( -0.08973 4.00000)
10.80818 4.46365 9.48240 0.00010 -0.01141 -2.73217 ( -0.08973 4.00000)
9.26415 0.01990 1.89353 0.00006 -0.00855 -2.80324 ( -0.08957 4.00000)
9.26415 10.67742 6.94843 -0.00007 0.00868 -2.80320 ( -0.08957 4.00000)
9.26415 3.55932 4.42750 0.00000 0.01143 -2.73217 ( -0.08973 4.00000)
9.26415 1.78933 9.48240 -0.00017 -0.01141 -2.73223 ( -0.08973 4.00000)
10.80818 2.69421 1.89353 -0.00004 -0.00867 -2.80308 ( -0.08957 4.00000)
10.80818 2.65444 6.94843 0.00011 0.00872 -2.80323 ( -0.08957 4.00000)
10.80818 6.23365 4.42750 -0.00014 0.01152 -2.73207 ( -0.08973 4.00000)
10.80818 9.81230 9.48240 -0.00012 -0.01150 -2.73221 ( -0.08973 4.00000)
9.26415 5.36854 1.89353 -0.00002 -0.00876 -2.80316 ( -0.08957 4.00000)
9.26415 5.32876 6.94843 0.00003 0.00879 -2.80305 ( -0.08957 4.00000)
9.26415 8.90797 4.42750 0.00004 0.01153 -2.73206 ( -0.08973 4.00000)
9.26415 7.13798 9.48240 -0.00005 -0.01133 -2.73210 ( -0.08973 4.00000)
10.80818 8.04286 1.89353 -0.00003 -0.00863 -2.80303 ( -0.08957 4.00000)
10.80818 8.00309 6.94843 -0.00015 0.00866 -2.80319 ( -0.08957 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00250 0.00195 0.09205
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.005528 0.000018 0.000041
0.000012 7.005511 -0.000037
0.000037 -0.000015 7.306060
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.005528 0.000018 0.000041
0.000012 7.005511 -0.000037
0.000037 -0.000015 7.306060
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00095 0.00128 -0.00025 -0.00052 0.00020 48.49130
y -0.00029 0.00126 -0.00021 0.00007 48.59903 0.00054
z 43.70001 43.20710 -81.59478 0.00009 -0.00188 -0.00002
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 -0.00000 -0.00001 0.00000 0.58159
y -0.00000 0.00002 -0.00000 0.00000 0.58288 0.00001
z 0.52412 0.51821 -0.97862 0.00000 -0.00002 -0.00000
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 2.66885 0.00001 -0.00002
2 -0.00001 2.66953 -0.00481
3 0.00007 -0.00858 2.62889
ion 2
1 2.66878 0.00002 -0.00001
2 0.00001 2.66953 0.00478
3 0.00003 0.00850 2.62882
ion 3
1 2.67391 -0.00007 -0.00002
2 0.00001 2.67971 -0.00045
3 0.00009 0.00627 2.90792
ion 4
1 2.67374 0.00000 -0.00000
2 0.00004 2.67972 0.00043
3 0.00004 -0.00621 2.90792
ion 5
1 2.66887 0.00004 0.00007
2 -0.00001 2.66956 -0.00485
3 0.00011 -0.00858 2.62885
ion 6
1 2.66889 -0.00004 -0.00002
2 0.00002 2.66956 0.00485
3 -0.00002 0.00859 2.62874
ion 7
1 2.67379 0.00000 0.00006
2 -0.00000 2.67974 -0.00047
3 0.00001 0.00619 2.90795
ion 8
1 2.67392 -0.00000 0.00008
2 -0.00003 2.67966 0.00041
3 -0.00000 -0.00626 2.90799
ion 9
1 2.66885 0.00004 0.00003
2 -0.00001 2.66955 -0.00484
3 -0.00006 -0.00861 2.62878
ion 10
1 2.66883 -0.00004 0.00000
2 -0.00001 2.66957 0.00486
3 0.00001 0.00859 2.62878
ion 11
1 2.67381 0.00002 0.00005
2 0.00001 2.67971 -0.00045
3 -0.00006 0.00615 2.90797
ion 12
1 2.67389 0.00002 0.00004
2 -0.00003 2.67966 0.00044
3 -0.00001 -0.00624 2.90801
ion 13
1 2.66883 -0.00001 0.00001
2 0.00006 2.66951 -0.00487
3 0.00005 -0.00854 2.62883
ion 14
1 2.66884 0.00004 -0.00006
2 -0.00001 2.66951 0.00482
3 0.00000 0.00851 2.62886
ion 15
1 2.67384 0.00005 0.00001
2 -0.00006 2.67965 -0.00042
3 0.00011 0.00627 2.90789
ion 16
1 2.67375 -0.00001 -0.00005
2 0.00001 2.67974 0.00042
3 -0.00001 -0.00624 2.90796
ion 17
1 2.66880 0.00001 0.00002
2 0.00003 2.66952 -0.00490
3 -0.00002 -0.00857 2.62889
ion 18
1 2.66889 0.00002 0.00002
2 -0.00001 2.66954 0.00480
3 0.00006 0.00856 2.62884
ion 19
1 2.67378 -0.00004 0.00004
2 0.00001 2.67975 -0.00046
3 -0.00006 0.00621 2.90790
ion 20
1 2.67394 -0.00003 0.00002
2 -0.00004 2.67972 0.00046
3 0.00002 -0.00622 2.90793
ion 21
1 2.66886 0.00006 0.00010
2 0.00003 2.66955 -0.00488
3 0.00004 -0.00855 2.62884
ion 22
1 2.66885 -0.00001 -0.00002
2 0.00004 2.66955 0.00487
3 -0.00002 0.00856 2.62877
ion 23
1 2.67386 0.00004 0.00001
2 0.00006 2.67963 -0.00044
3 0.00009 0.00631 2.90793
ion 24
1 2.67377 0.00005 0.00001
2 0.00002 2.67966 0.00041
3 -0.00006 -0.00619 2.90793
ion 25
1 2.66886 -0.00004 0.00002
2 -0.00002 2.66952 -0.00486
3 -0.00004 -0.00861 2.62884
ion 26
1 2.66879 -0.00004 -0.00006
2 0.00002 2.66958 0.00490
3 0.00004 0.00853 2.62873
ion 27
1 2.67391 0.00003 0.00001
2 0.00001 2.67964 -0.00040
3 0.00003 0.00618 2.90790
ion 28
1 2.67378 0.00003 -0.00002
2 0.00000 2.67973 0.00043
3 0.00007 -0.00627 2.90794
ion 29
1 2.66884 -0.00003 0.00003
2 0.00001 2.66947 -0.00483
3 -0.00000 -0.00858 2.62888
ion 30
1 2.66891 0.00004 0.00003
2 -0.00000 2.66955 0.00486
3 0.00005 0.00859 2.62879
ion 31
1 2.67377 -0.00001 0.00000
2 -0.00004 2.67975 -0.00047
3 0.00002 0.00620 2.90801
ion 32
1 2.67387 0.00001 0.00001
2 0.00000 2.67973 0.00045
3 -0.00002 -0.00627 2.90799
ion 33
1 2.66885 -0.00004 0.00001
2 -0.00004 2.66952 -0.00486
3 -0.00003 -0.00854 2.62886
ion 34
1 2.66881 0.00007 -0.00003
2 -0.00002 2.66954 0.00484
3 -0.00002 0.00856 2.62880
ion 35
1 2.67383 -0.00005 0.00009
2 0.00005 2.67973 -0.00047
3 0.00003 0.00624 2.90780
ion 36
1 2.67376 -0.00002 0.00003
2 0.00004 2.67971 0.00045
3 -0.00005 -0.00627 2.90794
ion 37
1 2.66886 0.00001 0.00009
2 0.00006 2.66950 -0.00485
3 -0.00002 -0.00856 2.62892
ion 38
1 2.66892 -0.00004 -0.00001
2 0.00002 2.66953 0.00488
3 -0.00002 0.00855 2.62878
ion 39
1 2.67387 0.00003 0.00004
2 -0.00008 2.67965 -0.00040
3 0.00010 0.00626 2.90794
ion 40
1 2.67390 0.00004 0.00001
2 0.00000 2.67964 0.00040
3 0.00002 -0.00621 2.90797
ion 41
1 2.66883 0.00002 0.00004
2 -0.00001 2.66957 -0.00486
3 -0.00001 -0.00860 2.62880
ion 42
1 2.66888 -0.00003 0.00003
2 0.00003 2.66955 0.00488
3 0.00006 0.00855 2.62874
ion 43
1 2.67381 0.00001 0.00002
2 -0.00008 2.67968 -0.00043
3 0.00001 0.00620 2.90803
ion 44
1 2.67387 -0.00005 0.00001
2 -0.00001 2.67978 0.00039
3 0.00003 -0.00634 2.90795
ion 45
1 2.66877 0.00004 0.00003
2 0.00004 2.66955 -0.00488
3 0.00009 -0.00864 2.62882
ion 46
1 2.66879 -0.00000 -0.00004
2 0.00000 2.66957 0.00484
3 -0.00004 0.00858 2.62878
ion 47
1 2.67382 -0.00001 0.00003
2 0.00006 2.67977 -0.00048
3 -0.00007 0.00616 2.90788
ion 48
1 2.67378 0.00001 -0.00003
2 0.00002 2.67972 0.00041
3 -0.00011 -0.00622 2.90792
ion 49
1 2.66880 -0.00001 0.00001
2 0.00001 2.66956 -0.00487
3 -0.00000 -0.00859 2.62889
ion 50
1 2.66885 -0.00002 -0.00001
2 0.00001 2.66958 0.00481
3 0.00010 0.00860 2.62877
ion 51
1 2.67382 0.00007 0.00003
2 -0.00007 2.67965 -0.00041
3 -0.00002 0.00625 2.90782
ion 52
1 2.67394 0.00001 -0.00003
2 -0.00007 2.67969 0.00044
3 0.00002 -0.00626 2.90796
ion 53
1 2.66883 0.00004 0.00006
2 0.00005 2.66954 -0.00489
3 0.00005 -0.00863 2.62889
ion 54
1 2.66882 0.00005 -0.00003
2 0.00004 2.66952 0.00484
3 -0.00003 0.00857 2.62878
ion 55
1 2.67385 -0.00008 -0.00001
2 -0.00001 2.67973 -0.00043
3 0.00012 0.00627 2.90797
ion 56
1 2.67374 -0.00001 -0.00000
2 0.00001 2.67970 0.00041
3 0.00002 -0.00618 2.90796
ion 57
1 2.66886 -0.00001 0.00005
2 -0.00000 2.66953 -0.00484
3 0.00001 -0.00861 2.62884
ion 58
1 2.66882 0.00002 -0.00001
2 0.00001 2.66953 0.00482
3 -0.00000 0.00855 2.62875
ion 59
1 2.67386 -0.00005 0.00001
2 0.00002 2.67974 -0.00048
3 -0.00001 0.00617 2.90799
ion 60
1 2.67376 -0.00002 0.00002
2 -0.00001 2.67971 0.00039
3 0.00009 -0.00626 2.90801
ion 61
1 2.66883 -0.00001 0.00003
2 -0.00002 2.66947 -0.00484
3 0.00007 -0.00860 2.62887
ion 62
1 2.66891 -0.00004 -0.00001
2 0.00002 2.66954 0.00490
3 0.00007 0.00858 2.62878
ion 63
1 2.67379 0.00005 0.00007
2 0.00001 2.67964 -0.00046
3 0.00001 0.00619 2.90792
ion 64
1 2.67392 -0.00004 0.00002
2 -0.00002 2.67970 0.00044
3 -0.00010 -0.00635 2.90796
ion 65
1 -2.69168 0.00019 -0.00012
2 -0.00000 -2.69947 0.00212
3 0.00001 0.01142 -2.73290
ion 66
1 -2.69175 -0.00008 -0.00008
2 -0.00006 -2.69944 -0.00202
3 0.00005 -0.01146 -2.73296
ion 67
1 -2.65101 0.00001 0.00001
2 0.00006 -2.64973 0.00299
3 0.00005 -0.00881 -2.80392
ion 68
1 -2.65100 0.00007 -0.00001
2 0.00007 -2.64981 -0.00297
3 0.00001 0.00872 -2.80386
ion 69
1 -2.69166 0.00023 -0.00007
2 0.00003 -2.69945 0.00218
3 0.00007 0.01146 -2.73287
ion 70
1 -2.69174 -0.00004 -0.00006
2 -0.00007 -2.69946 -0.00209
3 -0.00005 -0.01140 -2.73280
ion 71
1 -2.65105 0.00002 -0.00001
2 -0.00008 -2.64966 0.00301
3 -0.00012 -0.00864 -2.80385
ion 72
1 -2.65099 -0.00001 -0.00009
2 -0.00008 -2.64982 -0.00297
3 0.00001 0.00869 -2.80390
ion 73
1 -2.69156 -0.00005 0.00001
2 0.00008 -2.69951 0.00207
3 -0.00010 0.01143 -2.73287
ion 74
1 -2.69176 -0.00007 0.00003
2 -0.00008 -2.69942 -0.00211
3 -0.00000 -0.01142 -2.73291
ion 75
1 -2.65109 0.00003 -0.00003
2 -0.00008 -2.64972 0.00301
3 0.00000 -0.00871 -2.80392
ion 76
1 -2.65101 -0.00006 0.00000
2 -0.00003 -2.64984 -0.00299
3 -0.00014 0.00877 -2.80377
ion 77
1 -2.69157 -0.00016 0.00008
2 0.00012 -2.69949 0.00205
3 0.00017 0.01145 -2.73284
ion 78
1 -2.69167 -0.00004 0.00003
2 0.00003 -2.69947 -0.00202
3 -0.00004 -0.01142 -2.73284
ion 79
1 -2.65097 -0.00004 0.00007
2 -0.00008 -2.64977 0.00296
3 0.00006 -0.00861 -2.80389
ion 80
1 -2.65095 0.00008 0.00003
2 -0.00001 -2.64975 -0.00294
3 -0.00002 0.00865 -2.80382
ion 81
1 -2.69163 -0.00007 0.00002
2 0.00011 -2.69947 0.00213
3 -0.00005 0.01140 -2.73291
ion 82
1 -2.69180 -0.00002 0.00002
2 0.00006 -2.69945 -0.00210
3 -0.00007 -0.01152 -2.73288
ion 83
1 -2.65105 0.00003 -0.00001
2 -0.00002 -2.64968 0.00293
3 -0.00016 -0.00865 -2.80392
ion 84
1 -2.65097 -0.00004 0.00002
2 0.00003 -2.64977 -0.00299
3 -0.00008 0.00874 -2.80392
ion 85
1 -2.69157 -0.00005 -0.00003
2 0.00001 -2.69945 0.00209
3 0.00005 0.01144 -2.73276
ion 86
1 -2.69171 -0.00016 -0.00002
2 -0.00008 -2.69949 -0.00205
3 -0.00002 -0.01140 -2.73290
ion 87
1 -2.65101 -0.00006 0.00002
2 0.00002 -2.64975 0.00294
3 0.00005 -0.00857 -2.80373
ion 88
1 -2.65105 0.00003 -0.00007
2 -0.00008 -2.64980 -0.00295
3 -0.00006 0.00874 -2.80397
ion 89
1 -2.69164 0.00012 -0.00006
2 0.00007 -2.69948 0.00211
3 -0.00008 0.01139 -2.73290
ion 90
1 -2.69169 -0.00017 0.00003
2 -0.00014 -2.69949 -0.00215
3 0.00001 -0.01142 -2.73286
ion 91
1 -2.65103 0.00000 0.00001
2 0.00011 -2.64973 0.00292
3 0.00014 -0.00883 -2.80393
ion 92
1 -2.65101 0.00005 -0.00009
2 0.00002 -2.64979 -0.00291
3 -0.00002 0.00879 -2.80383
ion 93
1 -2.69161 0.00014 -0.00009
2 0.00007 -2.69949 0.00206
3 0.00008 0.01142 -2.73289
ion 94
1 -2.69167 0.00004 0.00005
2 0.00005 -2.69943 -0.00209
3 -0.00006 -0.01136 -2.73279
ion 95
1 -2.65100 0.00005 -0.00001
2 -0.00003 -2.64971 0.00304
3 -0.00009 -0.00868 -2.80386
ion 96
1 -2.65099 -0.00002 0.00008
2 -0.00006 -2.64984 -0.00301
3 -0.00003 0.00871 -2.80395
ion 97
1 -2.69159 0.00015 -0.00012
2 0.00007 -2.69945 0.00208
3 0.00001 0.01144 -2.73285
ion 98
1 -2.69174 -0.00009 0.00003
2 -0.00008 -2.69938 -0.00208
3 0.00006 -0.01147 -2.73294
ion 99
1 -2.65093 -0.00002 -0.00002
2 0.00002 -2.64972 0.00300
3 0.00012 -0.00869 -2.80391
ion 100
1 -2.65099 0.00004 -0.00009
2 0.00001 -2.64975 -0.00296
3 -0.00012 0.00873 -2.80396
ion 101
1 -2.69168 0.00026 -0.00008
2 0.00003 -2.69944 0.00207
3 0.00004 0.01147 -2.73286
ion 102
1 -2.69183 0.00001 -0.00005
2 0.00003 -2.69963 -0.00205
3 -0.00012 -0.01147 -2.73298
ion 103
1 -2.65108 0.00005 -0.00001
2 -0.00011 -2.64967 0.00302
3 0.00009 -0.00865 -2.80387
ion 104
1 -2.65100 -0.00007 -0.00004
2 -0.00008 -2.64992 -0.00294
3 -0.00002 0.00875 -2.80404
ion 105
1 -2.69153 -0.00009 0.00003
2 -0.00001 -2.69952 0.00204
3 -0.00008 0.01151 -2.73294
ion 106
1 -2.69174 -0.00006 -0.00002
2 0.00003 -2.69958 -0.00208
3 -0.00003 -0.01138 -2.73298
ion 107
1 -2.65109 0.00007 -0.00007
2 -0.00000 -2.64971 0.00295
3 -0.00003 -0.00878 -2.80393
ion 108
1 -2.65099 -0.00000 -0.00000
2 0.00003 -2.64987 -0.00292
3 -0.00007 0.00870 -2.80366
ion 109
1 -2.69164 -0.00007 0.00002
2 0.00007 -2.69957 0.00215
3 0.00013 0.01153 -2.73291
ion 110
1 -2.69167 -0.00014 -0.00006
2 -0.00016 -2.69936 -0.00211
3 0.00006 -0.01130 -2.73276
ion 111
1 -2.65087 -0.00004 0.00004
2 -0.00002 -2.64969 0.00300
3 -0.00020 -0.00871 -2.80395
ion 112
1 -2.65099 0.00007 -0.00006
2 -0.00005 -2.64973 -0.00303
3 -0.00012 0.00871 -2.80389
ion 113
1 -2.69161 -0.00012 0.00011
2 0.00012 -2.69948 0.00214
3 -0.00003 0.01135 -2.73300
ion 114
1 -2.69175 -0.00004 -0.00007
2 -0.00015 -2.69937 -0.00212
3 0.00012 -0.01143 -2.73289
ion 115
1 -2.65103 0.00005 -0.00003
2 0.00001 -2.64967 0.00289
3 0.00008 -0.00857 -2.80396
ion 116
1 -2.65100 -0.00006 0.00007
2 -0.00002 -2.64981 -0.00296
3 -0.00005 0.00867 -2.80392
ion 117
1 -2.69160 -0.00013 0.00010
2 0.00011 -2.69944 0.00217
3 0.00002 0.01141 -2.73289
ion 118
1 -2.69180 -0.00014 0.00004
2 -0.00000 -2.69954 -0.00199
3 -0.00015 -0.01143 -2.73295
ion 119
1 -2.65098 -0.00003 0.00005
2 -0.00001 -2.64969 0.00307
3 -0.00002 -0.00869 -2.80380
ion 120
1 -2.65102 0.00009 -0.00005
2 -0.00001 -2.64992 -0.00290
3 0.00013 0.00871 -2.80395
ion 121
1 -2.69159 0.00019 -0.00005
2 0.00005 -2.69953 0.00208
3 -0.00012 0.01150 -2.73279
ion 122
1 -2.69180 -0.00005 0.00003
2 -0.00000 -2.69955 -0.00218
3 -0.00010 -0.01152 -2.73293
ion 123
1 -2.65093 -0.00003 0.00009
2 0.00002 -2.64970 0.00290
3 -0.00000 -0.00877 -2.80388
ion 124
1 -2.65107 0.00006 -0.00006
2 0.00002 -2.64983 -0.00294
3 0.00005 0.00877 -2.80377
ion 125
1 -2.69164 0.00015 -0.00018
2 -0.00000 -2.69953 0.00206
3 0.00006 0.01152 -2.73278
ion 126
1 -2.69170 -0.00004 -0.00003
2 -0.00005 -2.69945 -0.00212
3 -0.00003 -0.01135 -2.73282
ion 127
1 -2.65098 0.00004 -0.00006
2 -0.00003 -2.64968 0.00303
3 -0.00001 -0.00864 -2.80375
ion 128
1 -2.65092 -0.00007 -0.00001
2 -0.00000 -2.64981 -0.00301
3 -0.00013 0.00864 -2.80391
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 11208.4409: real time 11227.7803
4ORBIT: cpu time 0.0001: real time 0.0000
total amount of memory used by VASP MPI-rank0 2261005. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 93308. kBytes
fftplans : 113644. kBytes
grid : 202836. kBytes
one-center: 393. kBytes
wavefun : 1820824. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 11249.215
User time (sec): 11104.705
System time (sec): 144.510
Elapsed time (sec): 11269.803
Maximum memory used (kb): 11813248.
Average memory used (kb): N/A
Minor page faults: 24701310
Major page faults: 0
Voluntary context switches: 211225
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