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ufo/test/raman-extract/job/20/OUTCAR
chn d584951fd7 fix raman, add test
2024-12-04 15:21:09 +08:00

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vasp.6.4.2 20Jul23 (build Jun 11 2024 05:00:41) complex
executed on LinuxNV date 2024.11.23 23:28:58
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 0.084 0.250- 71 1.87 65 1.90 67 1.91 83 1.91 29 3.09 13 3.09 21 3.09 5 3.09
17 3.09 49 3.09 8 3.09 20 3.09 4 3.09 7 3.09 19 3.09 3 3.09
2 0.125 0.417 0.750- 76 1.88 92 1.88 66 1.90 72 1.92 22 3.09 30 3.09 6 3.09 14 3.09
18 3.09 50 3.09 27 3.09 11 3.09 7 3.09 28 3.09 12 3.09 8 3.09
3 1.000 0.001 1.000- 70 1.86 67 1.90 122 1.90 74 1.90 55 3.09 7 3.09 51 3.09 19 3.09
63 3.09 15 3.09 58 3.09 10 3.09 6 3.09 13 3.09 49 3.09 1 3.09
4 1.000 0.001 0.500- 113 1.88 65 1.88 68 1.90 77 1.92 56 3.09 8 3.09 64 3.09 16 3.09
52 3.09 20 3.09 13 3.09 49 3.09 1 3.09 58 3.09 10 3.09 6 3.09
5 1.000 0.334 0.250- 75 1.87 69 1.90 119 1.91 71 1.91 57 3.09 9 3.09 49 3.09 1 3.09
53 3.09 21 3.09 12 3.09 56 3.09 8 3.09 11 3.09 55 3.09 7 3.09
6 1.000 0.167 0.750- 120 1.88 72 1.88 70 1.90 68 1.92 50 3.09 58 3.09 2 3.09 10 3.09
54 3.09 22 3.09 55 3.09 7 3.09 3 3.09 56 3.09 8 3.09 4 3.09
7 0.125 0.251 1.000- 66 1.86 71 1.90 70 1.90 86 1.90 19 3.09 3 3.09 27 3.09 11 3.09
23 3.09 55 3.09 22 3.09 6 3.09 2 3.09 1 3.09 21 3.09 5 3.09
8 0.125 0.251 0.500- 69 1.88 85 1.88 72 1.90 65 1.92 20 3.09 4 3.09 28 3.09 12 3.09
24 3.09 56 3.09 1 3.09 21 3.09 5 3.09 22 3.09 6 3.09 2 3.09
9 0.125 0.584 0.250- 79 1.87 73 1.90 75 1.91 91 1.91 21 3.09 29 3.09 5 3.09 13 3.09
25 3.09 57 3.09 16 3.09 28 3.09 12 3.09 15 3.09 27 3.09 11 3.09
10 0.125 0.917 0.750- 68 1.88 84 1.88 74 1.90 80 1.92 22 3.09 30 3.09 6 3.09 14 3.09
26 3.09 58 3.09 19 3.09 3 3.09 15 3.09 20 3.09 4 3.09 16 3.09
11 1.000 0.501 1.000- 78 1.86 75 1.90 114 1.90 66 1.90 55 3.09 63 3.09 7 3.09 15 3.09
59 3.09 27 3.09 50 3.09 2 3.09 14 3.09 5 3.09 57 3.09 9 3.09
12 1.000 0.501 0.500- 121 1.88 73 1.88 76 1.90 69 1.92 56 3.09 64 3.09 8 3.09 16 3.09
60 3.09 28 3.09 5 3.09 57 3.09 9 3.09 50 3.09 2 3.09 14 3.09
13 1.000 0.834 0.250- 67 1.87 77 1.90 127 1.91 79 1.91 49 3.09 1 3.09 57 3.09 9 3.09
61 3.09 29 3.09 4 3.09 64 3.09 16 3.09 3 3.09 63 3.09 15 3.09
14 1.000 0.667 0.750- 128 1.88 80 1.88 78 1.90 76 1.92 50 3.09 58 3.09 2 3.09 10 3.09
62 3.09 30 3.09 63 3.09 15 3.09 11 3.09 64 3.09 16 3.09 12 3.09
15 0.125 0.751 1.000- 74 1.86 79 1.90 78 1.90 94 1.90 27 3.09 11 3.09 31 3.09 63 3.09
19 3.09 3 3.09 30 3.09 14 3.09 10 3.09 9 3.09 29 3.09 13 3.09
16 0.125 0.751 0.500- 77 1.88 93 1.88 80 1.90 73 1.92 28 3.09 12 3.09 20 3.09 4 3.09
32 3.09 64 3.09 9 3.09 29 3.09 13 3.09 30 3.09 14 3.09 10 3.09
17 0.375 0.084 0.250- 87 1.87 81 1.90 83 1.91 99 1.91 29 3.09 45 3.09 37 3.09 21 3.09
1 3.09 33 3.09 24 3.09 20 3.09 36 3.09 23 3.09 35 3.09 19 3.09
18 0.375 0.417 0.750- 92 1.88 108 1.88 82 1.90 88 1.92 22 3.09 30 3.09 38 3.09 46 3.09
2 3.09 34 3.09 43 3.09 27 3.09 23 3.09 44 3.09 28 3.09 24 3.09
19 0.250 0.001 1.000- 86 1.86 83 1.90 74 1.90 90 1.90 7 3.09 23 3.09 35 3.09 3 3.09
31 3.09 15 3.09 10 3.09 26 3.09 22 3.09 29 3.09 1 3.09 17 3.09
20 0.250 0.001 0.500- 65 1.88 81 1.88 84 1.90 93 1.92 8 3.09 24 3.09 16 3.09 32 3.09
36 3.09 4 3.09 29 3.09 1 3.09 17 3.09 26 3.09 10 3.09 22 3.09
21 0.250 0.334 0.250- 91 1.87 85 1.90 87 1.91 71 1.91 9 3.09 25 3.09 17 3.09 1 3.09
37 3.09 5 3.09 28 3.09 24 3.09 8 3.09 27 3.09 23 3.09 7 3.09
22 0.250 0.167 0.750- 72 1.88 88 1.88 86 1.90 84 1.92 2 3.09 10 3.09 18 3.09 26 3.09
38 3.09 6 3.09 7 3.09 23 3.09 19 3.09 8 3.09 24 3.09 20 3.09
23 0.375 0.251 1.000- 82 1.86 87 1.90 86 1.90 102 1.90 19 3.09 35 3.09 27 3.09 43 3.09
39 3.09 7 3.09 22 3.09 38 3.09 18 3.09 17 3.09 37 3.09 21 3.09
24 0.375 0.251 0.500- 85 1.88 101 1.88 88 1.90 81 1.92 20 3.09 36 3.09 28 3.09 44 3.09
40 3.09 8 3.09 17 3.09 21 3.09 37 3.09 22 3.09 38 3.09 18 3.09
25 0.375 0.584 0.250- 95 1.87 89 1.90 91 1.91 107 1.91 21 3.09 29 3.09 37 3.09 45 3.09
41 3.09 9 3.09 32 3.09 44 3.09 28 3.09 31 3.09 27 3.09 43 3.09
26 0.375 0.917 0.750- 84 1.88 100 1.88 90 1.90 96 1.92 22 3.09 30 3.09 38 3.09 46 3.09
42 3.09 10 3.09 35 3.09 19 3.09 31 3.09 36 3.09 20 3.09 32 3.09
27 0.250 0.501 1.000- 94 1.86 91 1.90 66 1.90 82 1.90 7 3.09 15 3.09 23 3.09 31 3.09
43 3.09 11 3.09 18 3.09 2 3.09 30 3.09 21 3.09 25 3.09 9 3.09
28 0.250 0.501 0.500- 73 1.88 89 1.88 92 1.90 85 1.92 8 3.09 16 3.09 24 3.09 32 3.09
44 3.09 12 3.09 21 3.09 9 3.09 25 3.09 18 3.09 2 3.09 30 3.09
29 0.250 0.834 0.250- 83 1.87 93 1.90 79 1.91 95 1.91 1 3.09 17 3.09 9 3.09 25 3.09
45 3.09 13 3.09 20 3.09 32 3.09 16 3.09 19 3.09 15 3.09 31 3.09
30 0.250 0.667 0.750- 80 1.88 96 1.88 94 1.90 92 1.92 2 3.09 10 3.09 18 3.09 26 3.09
46 3.09 14 3.09 31 3.09 15 3.09 27 3.09 32 3.09 16 3.09 28 3.09
31 0.375 0.751 1.000- 90 1.86 95 1.90 94 1.90 110 1.90 27 3.09 43 3.09 15 3.09 47 3.09
19 3.09 35 3.09 46 3.09 30 3.09 26 3.09 25 3.09 29 3.09 45 3.09
32 0.375 0.751 0.500- 93 1.88 109 1.88 96 1.90 89 1.92 28 3.09 44 3.09 36 3.09 20 3.09
16 3.09 48 3.09 25 3.09 45 3.09 29 3.09 46 3.09 30 3.09 26 3.09
33 0.625 0.084 0.250- 103 1.87 97 1.90 99 1.91 115 1.91 45 3.09 61 3.09 53 3.09 37 3.09
17 3.09 49 3.09 40 3.09 36 3.09 52 3.09 39 3.09 51 3.09 35 3.09
34 0.625 0.417 0.750- 108 1.88 124 1.88 98 1.90 104 1.92 38 3.09 46 3.09 54 3.09 62 3.09
18 3.09 50 3.09 59 3.09 43 3.09 39 3.09 60 3.09 44 3.09 40 3.09
35 0.500 0.001 1.000- 102 1.86 99 1.90 90 1.90 106 1.90 23 3.09 39 3.09 19 3.09 51 3.09
47 3.09 31 3.09 26 3.09 42 3.09 38 3.09 45 3.09 17 3.09 33 3.09
36 0.500 0.001 0.500- 81 1.88 97 1.88 100 1.90 109 1.92 24 3.09 40 3.09 32 3.09 48 3.09
20 3.09 52 3.09 45 3.09 17 3.09 33 3.09 42 3.09 26 3.09 38 3.09
37 0.500 0.334 0.250- 107 1.87 101 1.90 103 1.91 87 1.91 25 3.09 41 3.09 33 3.09 17 3.09
21 3.09 53 3.09 44 3.09 40 3.09 24 3.09 43 3.09 39 3.09 23 3.09
38 0.500 0.167 0.750- 88 1.88 104 1.88 102 1.90 100 1.92 18 3.09 26 3.09 34 3.09 42 3.09
22 3.09 54 3.09 23 3.09 39 3.09 35 3.09 24 3.09 40 3.09 36 3.09
39 0.625 0.251 1.000- 98 1.86 103 1.90 102 1.90 118 1.90 35 3.09 51 3.09 43 3.09 59 3.09
55 3.09 23 3.09 38 3.09 54 3.09 34 3.09 33 3.09 53 3.09 37 3.09
40 0.625 0.251 0.500- 101 1.88 117 1.88 104 1.90 97 1.92 36 3.09 52 3.09 44 3.09 60 3.09
56 3.09 24 3.09 33 3.09 37 3.09 53 3.09 38 3.09 54 3.09 34 3.09
41 0.625 0.584 0.250- 111 1.87 105 1.90 107 1.91 123 1.91 37 3.09 45 3.09 53 3.09 61 3.09
57 3.09 25 3.09 48 3.09 60 3.09 44 3.09 47 3.09 43 3.09 59 3.09
42 0.625 0.917 0.750- 100 1.88 116 1.88 106 1.90 112 1.92 38 3.09 46 3.09 54 3.09 62 3.09
58 3.09 26 3.09 51 3.09 35 3.09 47 3.09 52 3.09 36 3.09 48 3.09
43 0.500 0.501 1.000- 110 1.86 107 1.90 82 1.90 98 1.90 23 3.09 31 3.09 39 3.09 47 3.09
27 3.09 59 3.09 34 3.09 18 3.09 46 3.09 37 3.09 41 3.09 25 3.09
44 0.500 0.501 0.500- 89 1.88 105 1.88 108 1.90 101 1.92 24 3.09 32 3.09 40 3.09 48 3.09
28 3.09 60 3.09 37 3.09 25 3.09 41 3.09 34 3.09 18 3.09 46 3.09
45 0.500 0.834 0.250- 99 1.87 109 1.90 95 1.91 111 1.91 17 3.09 33 3.09 25 3.09 41 3.09
29 3.09 61 3.09 36 3.09 48 3.09 32 3.09 35 3.09 31 3.09 47 3.09
46 0.500 0.667 0.750- 96 1.88 112 1.88 110 1.90 108 1.92 18 3.09 26 3.09 34 3.09 42 3.09
30 3.09 62 3.09 47 3.09 31 3.09 43 3.09 48 3.09 32 3.09 44 3.09
47 0.625 0.751 1.000- 106 1.86 111 1.90 110 1.90 126 1.90 43 3.09 59 3.09 31 3.09 63 3.09
35 3.09 51 3.09 62 3.09 46 3.09 42 3.09 41 3.09 45 3.09 61 3.09
48 0.625 0.751 0.500- 109 1.88 125 1.88 112 1.90 105 1.92 44 3.09 60 3.09 52 3.09 36 3.09
32 3.09 64 3.09 41 3.09 61 3.09 45 3.09 62 3.09 46 3.09 42 3.09
49 0.875 0.084 0.250- 119 1.87 113 1.90 115 1.91 67 1.91 13 3.09 61 3.09 5 3.09 53 3.09
1 3.09 33 3.09 56 3.09 4 3.09 52 3.09 55 3.09 3 3.09 51 3.09
50 0.875 0.417 0.750- 124 1.88 76 1.88 114 1.90 120 1.92 6 3.09 14 3.09 54 3.09 62 3.09
2 3.09 34 3.09 11 3.09 59 3.09 55 3.09 12 3.09 60 3.09 56 3.09
51 0.750 0.001 1.000- 118 1.86 115 1.90 106 1.90 122 1.90 39 3.09 55 3.09 3 3.09 35 3.09
47 3.09 63 3.09 58 3.09 42 3.09 54 3.09 61 3.09 49 3.09 33 3.09
52 0.750 0.001 0.500- 97 1.88 113 1.88 116 1.90 125 1.92 40 3.09 56 3.09 48 3.09 64 3.09
4 3.09 36 3.09 61 3.09 49 3.09 33 3.09 42 3.09 58 3.09 54 3.09
53 0.750 0.334 0.250- 123 1.87 117 1.90 119 1.91 103 1.91 41 3.09 57 3.09 49 3.09 33 3.09
5 3.09 37 3.09 60 3.09 40 3.09 56 3.09 59 3.09 39 3.09 55 3.09
54 0.750 0.167 0.750- 104 1.88 120 1.88 118 1.90 116 1.92 34 3.09 42 3.09 50 3.09 58 3.09
6 3.09 38 3.09 55 3.09 39 3.09 51 3.09 56 3.09 40 3.09 52 3.09
55 0.875 0.251 1.000- 114 1.86 119 1.90 118 1.90 70 1.90 3 3.09 51 3.09 11 3.09 59 3.09
7 3.09 39 3.09 6 3.09 54 3.09 50 3.09 49 3.09 5 3.09 53 3.09
56 0.875 0.251 0.500- 117 1.88 69 1.88 120 1.90 113 1.92 4 3.09 52 3.09 12 3.09 60 3.09
8 3.09 40 3.09 49 3.09 5 3.09 53 3.09 6 3.09 54 3.09 50 3.09
57 0.875 0.584 0.250- 127 1.87 121 1.90 123 1.91 75 1.91 5 3.09 13 3.09 53 3.09 61 3.09
9 3.09 41 3.09 64 3.09 12 3.09 60 3.09 63 3.09 11 3.09 59 3.09
58 0.875 0.917 0.750- 116 1.88 68 1.88 122 1.90 128 1.92 6 3.09 14 3.09 54 3.09 62 3.09
10 3.09 42 3.09 3 3.09 51 3.09 63 3.09 4 3.09 52 3.09 64 3.09
59 0.750 0.501 1.000- 126 1.86 123 1.90 98 1.90 114 1.90 39 3.09 47 3.09 55 3.09 63 3.09
11 3.09 43 3.09 34 3.09 50 3.09 62 3.09 53 3.09 41 3.09 57 3.09
60 0.750 0.501 0.500- 105 1.88 121 1.88 124 1.90 117 1.92 40 3.09 48 3.09 56 3.09 64 3.09
12 3.09 44 3.09 53 3.09 57 3.09 41 3.09 34 3.09 50 3.09 62 3.09
61 0.750 0.834 0.250- 115 1.87 125 1.90 111 1.91 127 1.91 33 3.09 49 3.09 41 3.09 57 3.09
13 3.09 45 3.09 52 3.09 48 3.09 64 3.09 51 3.09 63 3.09 47 3.09
62 0.750 0.667 0.750- 112 1.88 128 1.88 126 1.90 124 1.92 34 3.09 42 3.09 50 3.09 58 3.09
14 3.09 46 3.09 47 3.09 63 3.09 59 3.09 48 3.09 64 3.09 60 3.09
63 0.875 0.751 1.000- 122 1.86 127 1.90 126 1.90 78 1.90 11 3.09 59 3.09 47 3.09 15 3.09
3 3.09 51 3.09 14 3.09 62 3.09 58 3.09 57 3.09 13 3.09 61 3.09
64 0.875 0.751 0.500- 125 1.88 77 1.88 128 1.90 121 1.92 12 3.09 60 3.09 4 3.09 52 3.09
16 3.09 48 3.09 57 3.09 13 3.09 61 3.09 14 3.09 62 3.09 58 3.09
65 0.125 0.082 0.438- 20 1.88 4 1.88 1 1.90 8 1.92
66 0.125 0.415 0.938- 7 1.86 2 1.90 27 1.90 11 1.90
67 0.000 0.998 0.187- 13 1.87 3 1.90 1 1.91 49 1.91
68 0.000 0.998 0.687- 10 1.88 58 1.88 4 1.90 6 1.92
69 0.000 0.332 0.438- 8 1.88 56 1.88 5 1.90 12 1.92
70 0.000 0.165 0.938- 3 1.86 6 1.90 7 1.90 55 1.90
71 0.125 0.248 0.187- 1 1.87 7 1.90 21 1.91 5 1.91
72 0.125 0.248 0.687- 22 1.88 6 1.88 8 1.90 2 1.92
73 0.125 0.582 0.438- 28 1.88 12 1.88 9 1.90 16 1.92
74 0.125 0.915 0.938- 15 1.86 10 1.90 19 1.90 3 1.90
75 0.000 0.498 0.187- 5 1.87 11 1.90 9 1.91 57 1.91
76 0.000 0.498 0.687- 2 1.88 50 1.88 12 1.90 14 1.92
77 0.000 0.832 0.438- 16 1.88 64 1.88 13 1.90 4 1.92
78 0.000 0.665 0.938- 11 1.86 14 1.90 15 1.90 63 1.90
79 0.125 0.748 0.187- 9 1.87 15 1.90 29 1.91 13 1.91
80 0.125 0.748 0.687- 30 1.88 14 1.88 16 1.90 10 1.92
81 0.375 0.082 0.438- 20 1.88 36 1.88 17 1.90 24 1.92
82 0.375 0.415 0.938- 23 1.86 18 1.90 27 1.90 43 1.90
83 0.250 0.998 0.187- 29 1.87 19 1.90 1 1.91 17 1.91
84 0.250 0.998 0.687- 10 1.88 26 1.88 20 1.90 22 1.92
85 0.250 0.332 0.438- 8 1.88 24 1.88 21 1.90 28 1.92
86 0.250 0.165 0.938- 19 1.86 22 1.90 7 1.90 23 1.90
87 0.375 0.248 0.187- 17 1.87 23 1.90 21 1.91 37 1.91
88 0.375 0.248 0.687- 22 1.88 38 1.88 24 1.90 18 1.92
89 0.375 0.582 0.438- 28 1.88 44 1.88 25 1.90 32 1.92
90 0.375 0.915 0.938- 31 1.86 26 1.90 19 1.90 35 1.90
91 0.250 0.498 0.187- 21 1.87 27 1.90 25 1.91 9 1.91
92 0.250 0.498 0.687- 2 1.88 18 1.88 28 1.90 30 1.92
93 0.250 0.832 0.438- 16 1.88 32 1.88 29 1.90 20 1.92
94 0.250 0.665 0.938- 27 1.86 30 1.90 15 1.90 31 1.90
95 0.375 0.748 0.187- 25 1.87 31 1.90 29 1.91 45 1.91
96 0.375 0.748 0.687- 30 1.88 46 1.88 32 1.90 26 1.92
97 0.625 0.082 0.438- 36 1.88 52 1.88 33 1.90 40 1.92
98 0.625 0.415 0.938- 39 1.86 34 1.90 43 1.90 59 1.90
99 0.500 0.998 0.187- 45 1.87 35 1.90 17 1.91 33 1.91
100 0.500 0.998 0.687- 26 1.88 42 1.88 36 1.90 38 1.92
101 0.500 0.332 0.438- 24 1.88 40 1.88 37 1.90 44 1.92
102 0.500 0.165 0.938- 35 1.86 38 1.90 23 1.90 39 1.90
103 0.625 0.248 0.187- 33 1.87 39 1.90 37 1.91 53 1.91
104 0.625 0.248 0.687- 38 1.88 54 1.88 40 1.90 34 1.92
105 0.625 0.582 0.438- 44 1.88 60 1.88 41 1.90 48 1.92
106 0.625 0.915 0.938- 47 1.86 42 1.90 35 1.90 51 1.90
107 0.500 0.498 0.187- 37 1.87 43 1.90 41 1.91 25 1.91
108 0.500 0.498 0.687- 18 1.88 34 1.88 44 1.90 46 1.92
109 0.500 0.832 0.438- 32 1.88 48 1.88 45 1.90 36 1.92
110 0.500 0.665 0.938- 43 1.86 46 1.90 31 1.90 47 1.90
111 0.625 0.748 0.187- 41 1.87 47 1.90 45 1.91 61 1.91
112 0.625 0.748 0.687- 46 1.88 62 1.88 48 1.90 42 1.92
113 0.875 0.082 0.438- 4 1.88 52 1.88 49 1.90 56 1.92
114 0.875 0.415 0.938- 55 1.86 50 1.90 11 1.90 59 1.90
115 0.750 0.998 0.187- 61 1.87 51 1.90 33 1.91 49 1.91
116 0.750 0.998 0.687- 42 1.88 58 1.88 52 1.90 54 1.92
117 0.750 0.332 0.438- 40 1.88 56 1.88 53 1.90 60 1.92
118 0.750 0.165 0.938- 51 1.86 54 1.90 39 1.90 55 1.90
119 0.875 0.248 0.187- 49 1.87 55 1.90 5 1.91 53 1.91
120 0.875 0.248 0.687- 6 1.88 54 1.88 56 1.90 50 1.92
121 0.875 0.582 0.438- 12 1.88 60 1.88 57 1.90 64 1.92
122 0.875 0.915 0.938- 63 1.86 58 1.90 3 1.90 51 1.90
123 0.750 0.498 0.187- 53 1.87 59 1.90 57 1.91 41 1.91
124 0.750 0.498 0.687- 34 1.88 50 1.88 60 1.90 62 1.92
125 0.750 0.832 0.438- 48 1.88 64 1.88 61 1.90 52 1.92
126 0.750 0.665 0.938- 59 1.86 62 1.90 47 1.90 63 1.90
127 0.875 0.748 0.187- 57 1.87 63 1.90 13 1.91 61 1.91
128 0.875 0.748 0.687- 14 1.88 62 1.88 64 1.90 58 1.92
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1335.8603
direct lattice vectors reciprocal lattice vectors
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
length of vectors
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
position of ions in fractional coordinates (direct lattice)
0.125000000 0.084128700 0.249905000
0.125000000 0.417462000 0.749906000
1.000000000 0.000770000 0.999848000
1.000000000 0.000769339 0.499848000
1.000000000 0.334129000 0.249905000
1.000000000 0.167462000 0.749906000
0.125000000 0.250769000 0.999848000
0.125000000 0.250769000 0.499848000
0.125000000 0.584129000 0.249905000
0.125000000 0.917462000 0.749906000
1.000000000 0.500769000 0.999848000
1.000000000 0.500769000 0.499848000
1.000000000 0.834129000 0.249905000
1.000000000 0.667462000 0.749906000
0.125000000 0.750769000 0.999848000
0.125000000 0.750769000 0.499848000
0.375000000 0.084128700 0.249905000
0.375000000 0.417462000 0.749906000
0.250000000 0.000770000 0.999848000
0.250000000 0.000769339 0.499848000
0.250000000 0.334129000 0.249905000
0.250000000 0.167462000 0.749906000
0.375000000 0.250769000 0.999848000
0.375000000 0.250769000 0.499848000
0.375000000 0.584129000 0.249905000
0.375000000 0.917462000 0.749906000
0.250000000 0.500769000 0.999848000
0.250000000 0.500769000 0.499848000
0.250000000 0.834129000 0.249905000
0.250000000 0.667462000 0.749906000
0.375000000 0.750769000 0.999848000
0.375000000 0.750769000 0.499848000
0.625000000 0.084128700 0.249905000
0.625000000 0.417462000 0.749906000
0.500000000 0.000770000 0.999848000
0.500000000 0.000769339 0.499848000
0.500000000 0.334129000 0.249905000
0.500000000 0.167462000 0.749906000
0.625000000 0.250769000 0.999848000
0.625000000 0.250769000 0.499848000
0.625000000 0.584129000 0.249905000
0.625000000 0.917462000 0.749906000
0.500000000 0.500769000 0.999848000
0.500000000 0.500769000 0.499848000
0.500000000 0.834129000 0.249905000
0.500000000 0.667462000 0.749906000
0.625000000 0.750769000 0.999848000
0.625000000 0.750769000 0.499848000
0.875000000 0.084128700 0.249905000
0.875000000 0.417462000 0.749906000
0.750000000 0.000770000 0.999848000
0.750000000 0.000769339 0.499848000
0.750000000 0.334129000 0.249905000
0.750000000 0.167462000 0.749906000
0.875000000 0.250769000 0.999848000
0.875000000 0.250769000 0.499848000
0.875000000 0.584129000 0.249905000
0.875000000 0.917462000 0.749906000
0.750000000 0.500769000 0.999848000
0.750000000 0.500769000 0.499848000
0.750000000 0.834129000 0.249905000
0.750000000 0.667462000 0.749906000
0.875000000 0.750769000 0.999848000
0.875000000 0.750769000 0.499848000
0.125000000 0.081544800 0.437941000
0.125000000 0.414878000 0.937940000
0.000000000 0.998130000 0.187296000
0.000000000 0.998130380 0.687295000
0.000000000 0.331545000 0.437941000
0.000000000 0.164878000 0.937940000
0.125000000 0.248130000 0.187296000
0.125000000 0.248130000 0.687295000
0.125000000 0.581545000 0.437941000
0.125000000 0.914878000 0.937940000
0.000000000 0.498130000 0.187296000
0.000000000 0.498130000 0.687295000
0.000000000 0.831545000 0.437941000
0.000000000 0.664878000 0.937940000
0.125000000 0.748130000 0.187296000
0.125000000 0.748130000 0.687295000
0.375000000 0.081544800 0.437941000
0.375000000 0.414878000 0.937940000
0.250000000 0.998130000 0.187296000
0.250000000 0.998130380 0.687295000
0.250000000 0.331545000 0.437941000
0.250000000 0.164878000 0.937940000
0.375000000 0.248130000 0.187296000
0.375000000 0.248130000 0.687295000
0.375000000 0.581545000 0.437941000
0.375000000 0.914878000 0.937940000
0.250000000 0.498130000 0.187296000
0.250000000 0.498130000 0.687295000
0.250000000 0.831545000 0.437941000
0.250000000 0.664878000 0.937940000
0.375000000 0.748130000 0.187296000
0.375000000 0.748130000 0.687295000
0.625000000 0.081544800 0.437941000
0.625000000 0.414878000 0.937940000
0.500000000 0.998130000 0.187296000
0.500000000 0.998130380 0.687295000
0.500000000 0.331545000 0.437941000
0.500000000 0.164878000 0.937940000
0.625000000 0.248130000 0.187296000
0.625000000 0.248130000 0.687295000
0.625000000 0.581545000 0.437941000
0.625000000 0.914878000 0.937940000
0.500000000 0.498130000 0.187296000
0.500000000 0.498130000 0.687295000
0.500000000 0.831545000 0.437941000
0.500000000 0.664878000 0.937940000
0.625000000 0.748130000 0.187296000
0.625000000 0.748130000 0.687295000
0.875000000 0.081544800 0.437941000
0.875000000 0.414878000 0.937940000
0.750000000 0.998130000 0.187296000
0.750000000 0.998130380 0.687295000
0.750000000 0.331545000 0.437941000
0.750000000 0.164878000 0.937940000
0.875000000 0.248130000 0.187296000
0.875000000 0.248130000 0.687295000
0.875000000 0.581545000 0.437941000
0.875000000 0.914878000 0.937940000
0.750000000 0.498130000 0.187296000
0.750000000 0.498130000 0.687295000
0.750000000 0.831545000 0.437941000
0.750000000 0.664878000 0.937940000
0.875000000 0.748130000 0.187296000
0.875000000 0.748130000 0.687295000
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 0.08412870 0.24990500
0.12500000 0.41746200 0.74990600
1.00000000 0.00077000 0.99984800
1.00000000 0.00076934 0.49984800
1.00000000 0.33412900 0.24990500
1.00000000 0.16746200 0.74990600
0.12500000 0.25076900 0.99984800
0.12500000 0.25076900 0.49984800
0.12500000 0.58412900 0.24990500
0.12500000 0.91746200 0.74990600
1.00000000 0.50076900 0.99984800
1.00000000 0.50076900 0.49984800
1.00000000 0.83412900 0.24990500
1.00000000 0.66746200 0.74990600
0.12500000 0.75076900 0.99984800
0.12500000 0.75076900 0.49984800
0.37500000 0.08412870 0.24990500
0.37500000 0.41746200 0.74990600
0.25000000 0.00077000 0.99984800
0.25000000 0.00076934 0.49984800
0.25000000 0.33412900 0.24990500
0.25000000 0.16746200 0.74990600
0.37500000 0.25076900 0.99984800
0.37500000 0.25076900 0.49984800
0.37500000 0.58412900 0.24990500
0.37500000 0.91746200 0.74990600
0.25000000 0.50076900 0.99984800
0.25000000 0.50076900 0.49984800
0.25000000 0.83412900 0.24990500
0.25000000 0.66746200 0.74990600
0.37500000 0.75076900 0.99984800
0.37500000 0.75076900 0.49984800
0.62500000 0.08412870 0.24990500
0.62500000 0.41746200 0.74990600
0.50000000 0.00077000 0.99984800
0.50000000 0.00076934 0.49984800
0.50000000 0.33412900 0.24990500
0.50000000 0.16746200 0.74990600
0.62500000 0.25076900 0.99984800
0.62500000 0.25076900 0.49984800
0.62500000 0.58412900 0.24990500
0.62500000 0.91746200 0.74990600
0.50000000 0.50076900 0.99984800
0.50000000 0.50076900 0.49984800
0.50000000 0.83412900 0.24990500
0.50000000 0.66746200 0.74990600
0.62500000 0.75076900 0.99984800
0.62500000 0.75076900 0.49984800
0.87500000 0.08412870 0.24990500
0.87500000 0.41746200 0.74990600
0.75000000 0.00077000 0.99984800
0.75000000 0.00076934 0.49984800
0.75000000 0.33412900 0.24990500
0.75000000 0.16746200 0.74990600
0.87500000 0.25076900 0.99984800
0.87500000 0.25076900 0.49984800
0.87500000 0.58412900 0.24990500
0.87500000 0.91746200 0.74990600
0.75000000 0.50076900 0.99984800
0.75000000 0.50076900 0.49984800
0.75000000 0.83412900 0.24990500
0.75000000 0.66746200 0.74990600
0.87500000 0.75076900 0.99984800
0.87500000 0.75076900 0.49984800
0.12500000 0.08154480 0.43794100
0.12500000 0.41487800 0.93794000
0.00000000 0.99813000 0.18729600
0.00000000 0.99813038 0.68729500
0.00000000 0.33154500 0.43794100
0.00000000 0.16487800 0.93794000
0.12500000 0.24813000 0.18729600
0.12500000 0.24813000 0.68729500
0.12500000 0.58154500 0.43794100
0.12500000 0.91487800 0.93794000
0.00000000 0.49813000 0.18729600
0.00000000 0.49813000 0.68729500
0.00000000 0.83154500 0.43794100
0.00000000 0.66487800 0.93794000
0.12500000 0.74813000 0.18729600
0.12500000 0.74813000 0.68729500
0.37500000 0.08154480 0.43794100
0.37500000 0.41487800 0.93794000
0.25000000 0.99813000 0.18729600
0.25000000 0.99813038 0.68729500
0.25000000 0.33154500 0.43794100
0.25000000 0.16487800 0.93794000
0.37500000 0.24813000 0.18729600
0.37500000 0.24813000 0.68729500
0.37500000 0.58154500 0.43794100
0.37500000 0.91487800 0.93794000
0.25000000 0.49813000 0.18729600
0.25000000 0.49813000 0.68729500
0.25000000 0.83154500 0.43794100
0.25000000 0.66487800 0.93794000
0.37500000 0.74813000 0.18729600
0.37500000 0.74813000 0.68729500
0.62500000 0.08154480 0.43794100
0.62500000 0.41487800 0.93794000
0.50000000 0.99813000 0.18729600
0.50000000 0.99813038 0.68729500
0.50000000 0.33154500 0.43794100
0.50000000 0.16487800 0.93794000
0.62500000 0.24813000 0.18729600
0.62500000 0.24813000 0.68729500
0.62500000 0.58154500 0.43794100
0.62500000 0.91487800 0.93794000
0.50000000 0.49813000 0.18729600
0.50000000 0.49813000 0.68729500
0.50000000 0.83154500 0.43794100
0.50000000 0.66487800 0.93794000
0.62500000 0.74813000 0.18729600
0.62500000 0.74813000 0.68729500
0.87500000 0.08154480 0.43794100
0.87500000 0.41487800 0.93794000
0.75000000 0.99813000 0.18729600
0.75000000 0.99813038 0.68729500
0.75000000 0.33154500 0.43794100
0.75000000 0.16487800 0.93794000
0.87500000 0.24813000 0.18729600
0.87500000 0.24813000 0.68729500
0.87500000 0.58154500 0.43794100
0.87500000 0.91487800 0.93794000
0.75000000 0.49813000 0.18729600
0.75000000 0.49813000 0.68729500
0.75000000 0.83154500 0.43794100
0.75000000 0.66487800 0.93794000
0.87500000 0.74813000 0.18729600
0.87500000 0.74813000 0.68729500
position of ions in cartesian coordinates (Angst):
1.54402500 0.89994994 2.52648957
1.54402500 4.46571625 7.58139968
12.35220000 0.00823692 10.10826331
12.35220000 0.00822985 5.05336331
12.35220000 3.57427815 2.52648957
12.35220000 1.79139125 7.58139968
1.54402500 2.68255122 10.10826331
1.54402500 2.68255122 5.05336331
1.54402500 6.24860315 2.52648957
1.54402500 9.81436625 7.58139968
12.35220000 5.35687622 10.10826331
12.35220000 5.35687622 5.05336331
12.35220000 8.92292815 2.52648957
12.35220000 7.14004125 7.58139968
1.54402500 8.03120122 10.10826331
1.54402500 8.03120122 5.05336331
4.63207500 0.89994994 2.52648957
4.63207500 4.46571625 7.58139968
3.08805000 0.00823692 10.10826331
3.08805000 0.00822985 5.05336331
3.08805000 3.57427815 2.52648957
3.08805000 1.79139125 7.58139968
4.63207500 2.68255122 10.10826331
4.63207500 2.68255122 5.05336331
4.63207500 6.24860315 2.52648957
4.63207500 9.81436625 7.58139968
3.08805000 5.35687622 10.10826331
3.08805000 5.35687622 5.05336331
3.08805000 8.92292815 2.52648957
3.08805000 7.14004125 7.58139968
4.63207500 8.03120122 10.10826331
4.63207500 8.03120122 5.05336331
7.72012500 0.89994994 2.52648957
7.72012500 4.46571625 7.58139968
6.17610000 0.00823692 10.10826331
6.17610000 0.00822985 5.05336331
6.17610000 3.57427815 2.52648957
6.17610000 1.79139125 7.58139968
7.72012500 2.68255122 10.10826331
7.72012500 2.68255122 5.05336331
7.72012500 6.24860315 2.52648957
7.72012500 9.81436625 7.58139968
6.17610000 5.35687622 10.10826331
6.17610000 5.35687622 5.05336331
6.17610000 8.92292815 2.52648957
6.17610000 7.14004125 7.58139968
7.72012500 8.03120122 10.10826331
7.72012500 8.03120122 5.05336331
10.80817500 0.89994994 2.52648957
10.80817500 4.46571625 7.58139968
9.26415000 0.00823692 10.10826331
9.26415000 0.00822985 5.05336331
9.26415000 3.57427815 2.52648957
9.26415000 1.79139125 7.58139968
10.80817500 2.68255122 10.10826331
10.80817500 2.68255122 5.05336331
10.80817500 6.24860315 2.52648957
10.80817500 9.81436625 7.58139968
9.26415000 5.35687622 10.10826331
9.26415000 5.35687622 5.05336331
9.26415000 8.92292815 2.52648957
9.26415000 7.14004125 7.58139968
10.80817500 8.03120122 10.10826331
10.80817500 8.03120122 5.05336331
1.54402500 0.87230919 4.42749592
1.54402500 4.43807443 9.48238581
0.00000000 10.67729605 1.89352510
0.00000000 10.67730011 6.94841499
0.00000000 3.54663633 4.42749592
0.00000000 1.76374943 9.48238581
1.54402500 2.65432105 1.89352510
1.54402500 2.65432105 6.94841499
1.54402500 6.22096133 4.42749592
1.54402500 9.78672443 9.48238581
0.00000000 5.32864605 1.89352510
0.00000000 5.32864605 6.94841499
0.00000000 8.89528633 4.42749592
0.00000000 7.11239943 9.48238581
1.54402500 8.00297105 1.89352510
1.54402500 8.00297105 6.94841499
4.63207500 0.87230919 4.42749592
4.63207500 4.43807443 9.48238581
3.08805000 10.67729605 1.89352510
3.08805000 10.67730011 6.94841499
3.08805000 3.54663633 4.42749592
3.08805000 1.76374943 9.48238581
4.63207500 2.65432105 1.89352510
4.63207500 2.65432105 6.94841499
4.63207500 6.22096133 4.42749592
4.63207500 9.78672443 9.48238581
3.08805000 5.32864605 1.89352510
3.08805000 5.32864605 6.94841499
3.08805000 8.89528633 4.42749592
3.08805000 7.11239943 9.48238581
4.63207500 8.00297105 1.89352510
4.63207500 8.00297105 6.94841499
7.72012500 0.87230919 4.42749592
7.72012500 4.43807443 9.48238581
6.17610000 10.67729605 1.89352510
6.17610000 10.67730011 6.94841499
6.17610000 3.54663633 4.42749592
6.17610000 1.76374943 9.48238581
7.72012500 2.65432105 1.89352510
7.72012500 2.65432105 6.94841499
7.72012500 6.22096133 4.42749592
7.72012500 9.78672443 9.48238581
6.17610000 5.32864605 1.89352510
6.17610000 5.32864605 6.94841499
6.17610000 8.89528633 4.42749592
6.17610000 7.11239943 9.48238581
7.72012500 8.00297105 1.89352510
7.72012500 8.00297105 6.94841499
10.80817500 0.87230919 4.42749592
10.80817500 4.43807443 9.48238581
9.26415000 10.67729605 1.89352510
9.26415000 10.67730011 6.94841499
9.26415000 3.54663633 4.42749592
9.26415000 1.76374943 9.48238581
10.80817500 2.65432105 1.89352510
10.80817500 2.65432105 6.94841499
10.80817500 6.22096133 4.42749592
10.80817500 9.78672443 9.48238581
9.26415000 5.32864605 1.89352510
9.26415000 5.32864605 6.94841499
9.26415000 8.89528633 4.42749592
9.26415000 7.11239943 9.48238581
10.80817500 8.00297105 1.89352510
10.80817500 8.00297105 6.94841499
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 24247
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 24248
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 24261
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 24297
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 24297
k-point 6 : 0.0000 0.0000 0.3333 plane waves: 24299
k-point 7 : 0.3333 0.0000 0.3333 plane waves: 24272
k-point 8 : -0.3333 0.0000 0.3333 plane waves: 24272
k-point 9 : 0.0000 0.3333 0.3333 plane waves: 24251
k-point 10 : 0.0000-0.3333 0.3333 plane waves: 24251
k-point 11 : 0.3333 0.3333 0.3333 plane waves: 24258
k-point 12 : -0.3333-0.3333 0.3333 plane waves: 24258
k-point 13 : -0.3333 0.3333-0.3333 plane waves: 24258
k-point 14 : 0.3333-0.3333-0.3333 plane waves: 24258
maximum and minimum number of plane-waves per node : 24299 24247
maximum number of plane-waves: 24299
maximum index in each direction:
IXMAX= 20 IYMAX= 17 IZMAX= 16
IXMIN= -20 IYMIN= -17 IZMIN= -16
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 2261005. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 93308. kBytes
fftplans : 113644. kBytes
grid : 202836. kBytes
one-center: 393. kBytes
wavefun : 1820824. kBytes
INWAV: cpu time 1.1183: real time 1.1189
Broyden mixing: mesh for mixing (old mesh)
NGX = 41 NGY = 35 NGZ = 33
(NGX =168 NGY =140 NGZ =140)
gives a total of 47355 points
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 10028 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
First call to EWALD: gamma= 0.161
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0757: real time 0.0757
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.1569: real time 0.1570
SETDIJ: cpu time 0.0808: real time 0.0809
EDDAV: cpu time 87.8874: real time 87.9334
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 2.1962: real time 2.1975
MIXING: cpu time 0.0609: real time 0.0610
--------------------------------------------
LOOP: cpu time 90.3876: real time 90.4352
eigenvalue-minimisations : 10526
total energy-change (2. order) :-0.9533551E+03 (-0.1195894E+03)
number of electron 512.0000008 magnetization
augmentation part -8.0519096 magnetization
Broyden mixing:
rms(total) = 0.22810E+01 rms(broyden)= 0.22807E+01
rms(prec ) = 0.23239E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.20313892
-Hartree energ DENC = -2058.13758739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.01469381
PAW double counting = 85687.22241117 -84608.53957645
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1103.74830476
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.35509547 eV
energy without entropy = -953.35509547 energy(sigma->0) = -953.35509547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
POTLOK: cpu time 0.1274: real time 0.1275
SETDIJ: cpu time 0.0822: real time 0.0823
EDDAV: cpu time 92.6177: real time 92.6165
DOS: cpu time 0.0056: real time 0.0056
CHARGE: cpu time 2.2409: real time 2.2409
MIXING: cpu time 0.0471: real time 0.0472
--------------------------------------------
LOOP: cpu time 95.1209: real time 95.1199
eigenvalue-minimisations : 10655
total energy-change (2. order) :-0.1082550E+02 (-0.1227304E+02)
number of electron 512.0000008 magnetization
augmentation part -7.7958273 magnetization
Broyden mixing:
rms(total) = 0.16878E+01 rms(broyden)= 0.16877E+01
rms(prec ) = 0.17098E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7798
1.7798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.20313892
-Hartree energ DENC = -2040.01305293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.75864555
PAW double counting = 80786.54677842 -79707.73545929
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1075.92582977
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.18059985 eV
energy without entropy = -964.18059985 energy(sigma->0) = -964.18059985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
POTLOK: cpu time 0.1215: real time 0.1215
SETDIJ: cpu time 0.0822: real time 0.0824
EDDAV: cpu time 92.2719: real time 92.2825
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 2.2286: real time 2.2288
MIXING: cpu time 0.0227: real time 0.0228
--------------------------------------------
LOOP: cpu time 94.7322: real time 94.7432
eigenvalue-minimisations : 10598
total energy-change (2. order) : 0.4313741E+00 (-0.3795297E+00)
number of electron 512.0000008 magnetization
augmentation part -7.9035768 magnetization
Broyden mixing:
rms(total) = 0.52958E+00 rms(broyden)= 0.52958E+00
rms(prec ) = 0.53094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7276
0.9851 2.4701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.20313892
-Hartree energ DENC = -2062.78413598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.44194805
PAW double counting = 70525.93526590 -69447.57001777
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1097.89105542
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.74922576 eV
energy without entropy = -963.74922576 energy(sigma->0) = -963.74922576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
POTLOK: cpu time 0.1148: real time 0.1149
SETDIJ: cpu time 0.0748: real time 0.0749
EDDAV: cpu time 94.6395: real time 94.7406
DOS: cpu time 0.0057: real time 0.0058
CHARGE: cpu time 2.3579: real time 2.3592
MIXING: cpu time 0.0523: real time 0.0523
--------------------------------------------
LOOP: cpu time 97.2450: real time 97.3476
eigenvalue-minimisations : 10912
total energy-change (2. order) :-0.5896671E-01 (-0.5879773E-01)
number of electron 512.0000008 magnetization
augmentation part -7.9154294 magnetization
Broyden mixing:
rms(total) = 0.10503E+00 rms(broyden)= 0.10502E+00
rms(prec ) = 0.11890E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6146
2.5068 0.9946 1.3426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.20313892
-Hartree energ DENC = -2062.55770810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.42071121
PAW double counting = 66239.95298213 -65161.75867717
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1097.79784085
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.80819247 eV
energy without entropy = -963.80819247 energy(sigma->0) = -963.80819247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
POTLOK: cpu time 0.1311: real time 0.1314
SETDIJ: cpu time 0.0841: real time 0.0842
EDDAV: cpu time 91.4374: real time 91.4474
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 2.3496: real time 2.3508
MIXING: cpu time 0.0302: real time 0.0303
--------------------------------------------
LOOP: cpu time 94.0377: real time 94.0494
eigenvalue-minimisations : 10519
total energy-change (2. order) : 0.2190837E-01 (-0.8008278E-02)
number of electron 512.0000008 magnetization
augmentation part -7.8791644 magnetization
Broyden mixing:
rms(total) = 0.34894E-01 rms(broyden)= 0.34887E-01
rms(prec ) = 0.37202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6072
2.5653 0.9739 1.4448 1.4448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.20313892
-Hartree energ DENC = -2057.93348937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.06608066
PAW double counting = 65935.64898210 -64857.44515169
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1093.54063559
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.78628409 eV
energy without entropy = -963.78628409 energy(sigma->0) = -963.78628409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.1340: real time 0.1342
SETDIJ: cpu time 0.0810: real time 0.0810
EDDAV: cpu time 91.2296: real time 91.2347
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 2.3508: real time 2.3513
MIXING: cpu time 0.0599: real time 0.0601
--------------------------------------------
LOOP: cpu time 93.8607: real time 93.8669
eigenvalue-minimisations : 10472
total energy-change (2. order) :-0.2380300E-04 (-0.1129690E-02)
number of electron 512.0000008 magnetization
augmentation part -7.8831193 magnetization
Broyden mixing:
rms(total) = 0.10557E-01 rms(broyden)= 0.10555E-01
rms(prec ) = 0.11426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5562
2.5623 1.0453 1.0453 1.5641 1.5641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.20313892
-Hartree energ DENC = -2058.91433540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13931802
PAW double counting = 65859.01565044 -64780.81289669
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.44929711
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.78630789 eV
energy without entropy = -963.78630789 energy(sigma->0) = -963.78630789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.1303: real time 0.1305
SETDIJ: cpu time 0.0813: real time 0.0815
EDDAV: cpu time 92.5983: real time 92.6166
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 2.3185: real time 2.3188
MIXING: cpu time 0.0498: real time 0.0498
--------------------------------------------
LOOP: cpu time 95.1837: real time 95.2026
eigenvalue-minimisations : 10679
total energy-change (2. order) : 0.4307635E-04 (-0.1156104E-03)
number of electron 512.0000008 magnetization
augmentation part -7.8829333 magnetization
Broyden mixing:
rms(total) = 0.28062E-02 rms(broyden)= 0.28053E-02
rms(prec ) = 0.30858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4865
2.5641 1.6569 1.6569 0.9391 1.0511 1.0511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.20313892
-Hartree energ DENC = -2058.79793935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13187565
PAW double counting = 65884.12750342 -64805.92026656
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.33590340
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.78626482 eV
energy without entropy = -963.78626482 energy(sigma->0) = -963.78626482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.1343: real time 0.1344
SETDIJ: cpu time 0.0839: real time 0.0838
EDDAV: cpu time 92.5657: real time 92.5662
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 2.3591: real time 2.3582
MIXING: cpu time 0.0344: real time 0.0345
--------------------------------------------
LOOP: cpu time 95.1828: real time 95.1823
eigenvalue-minimisations : 10632
total energy-change (2. order) :-0.5331253E-07 (-0.9042668E-05)
number of electron 512.0000008 magnetization
augmentation part -7.8827267 magnetization
Broyden mixing:
rms(total) = 0.15103E-02 rms(broyden)= 0.15102E-02
rms(prec ) = 0.16277E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4458
2.5526 1.6966 1.6966 0.9866 0.9866 1.1007 1.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.20313892
-Hartree energ DENC = -2058.77568934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13051857
PAW double counting = 65889.24223316 -64811.03400023
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.31401435
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.78626487 eV
energy without entropy = -963.78626487 energy(sigma->0) = -963.78626487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.1585: real time 0.1588
SETDIJ: cpu time 0.0837: real time 0.0838
EDDAV: cpu time 92.8229: real time 92.8360
DOS: cpu time 0.0056: real time 0.0056
CHARGE: cpu time 2.3901: real time 2.3895
MIXING: cpu time 0.0741: real time 0.0742
--------------------------------------------
LOOP: cpu time 95.5349: real time 95.5478
eigenvalue-minimisations : 10608
total energy-change (2. order) : 0.2442744E-07 (-0.2323052E-05)
number of electron 512.0000008 magnetization
augmentation part -7.8823814 magnetization
Broyden mixing:
rms(total) = 0.68314E-03 rms(broyden)= 0.68296E-03
rms(prec ) = 0.71631E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4574
2.5473 1.9028 1.9028 0.9671 1.1360 1.0948 1.0542 1.0542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.20313892
-Hartree energ DENC = -2058.74163314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12832542
PAW double counting = 65897.12807009 -64818.91884027
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.28115442
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.78626485 eV
energy without entropy = -963.78626485 energy(sigma->0) = -963.78626485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.1488: real time 0.1489
SETDIJ: cpu time 0.0825: real time 0.0826
EDDAV: cpu time 96.6026: real time 96.6033
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 2.3439: real time 2.3440
MIXING: cpu time 0.0691: real time 0.0692
--------------------------------------------
LOOP: cpu time 99.2525: real time 99.2534
eigenvalue-minimisations : 11134
total energy-change (2. order) : 0.3980692E-06 (-0.1818063E-06)
number of electron 512.0000008 magnetization
augmentation part -7.8824161 magnetization
Broyden mixing:
rms(total) = 0.24287E-03 rms(broyden)= 0.24286E-03
rms(prec ) = 0.25466E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
2.5380 2.5380 1.5971 1.5971 1.0298 1.0298 0.9669 0.9669 0.9467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.20313892
-Hartree energ DENC = -2058.74125105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12860766
PAW double counting = 65901.16058582 -64822.95079682
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.27993133
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.78626445 eV
energy without entropy = -963.78626445 energy(sigma->0) = -963.78626445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.1365: real time 0.1365
SETDIJ: cpu time 0.0829: real time 0.0830
EDDAV: cpu time 90.3312: real time 90.3461
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 2.3788: real time 2.3785
MIXING: cpu time 0.0688: real time 0.0687
--------------------------------------------
LOOP: cpu time 93.0037: real time 93.0183
eigenvalue-minimisations : 10271
total energy-change (2. order) :-0.4406343E-07 (-0.4613794E-07)
number of electron 512.0000008 magnetization
augmentation part -7.8823354 magnetization
Broyden mixing:
rms(total) = 0.80683E-04 rms(broyden)= 0.80660E-04
rms(prec ) = 0.87868E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
2.6561 2.5611 1.6219 1.6219 1.1669 1.1669 0.9581 0.9581 0.9782 0.9782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.20313892
-Hartree energ DENC = -2058.72940695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12788136
PAW double counting = 65903.15088966 -64824.94081062
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.26852344
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.78626449 eV
energy without entropy = -963.78626449 energy(sigma->0) = -963.78626449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.1418: real time 0.1419
SETDIJ: cpu time 0.0829: real time 0.0828
EDDAV: cpu time 90.6708: real time 90.6823
DOS: cpu time 0.0054: real time 0.0055
CHARGE: cpu time 2.3400: real time 2.3402
MIXING: cpu time 0.0787: real time 0.0787
--------------------------------------------
LOOP: cpu time 93.3196: real time 93.3314
eigenvalue-minimisations : 10312
total energy-change (2. order) : 0.1025196E-06 (-0.3494796E-08)
number of electron 512.0000008 magnetization
augmentation part -7.8823516 magnetization
Broyden mixing:
rms(total) = 0.42033E-04 rms(broyden)= 0.42032E-04
rms(prec ) = 0.44729E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4761
2.5976 2.4643 2.1681 1.5286 1.5286 1.0115 1.0115 1.1422 0.9857 0.9472
0.8522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.20313892
-Hartree energ DENC = -2058.73373792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12824817
PAW double counting = 65903.17749748 -64824.96743027
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.27249953
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.78626439 eV
energy without entropy = -963.78626439 energy(sigma->0) = -963.78626439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.1286: real time 0.1288
SETDIJ: cpu time 0.0835: real time 0.0836
EDDAV: cpu time 90.1767: real time 90.2329
DOS: cpu time 0.0100: real time 0.0100
CHARGE: cpu time 2.9007: real time 2.9075
MIXING: cpu time 0.0789: real time 0.0793
--------------------------------------------
LOOP: cpu time 93.3784: real time 93.4421
eigenvalue-minimisations : 10165
total energy-change (2. order) : 0.9999212E-08 (-0.8740377E-09)
number of electron 512.0000008 magnetization
augmentation part -7.8823614 magnetization
Broyden mixing:
rms(total) = 0.10077E-04 rms(broyden)= 0.10073E-04
rms(prec ) = 0.11675E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4704
2.5740 2.5205 1.9506 1.9506 1.4058 1.4058 1.0072 1.0072 1.0018 1.0018
0.9954 0.8243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.20313892
-Hartree energ DENC = -2058.73475339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12833082
PAW double counting = 65903.02041373 -64824.81038131
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.27346714
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.78626438 eV
energy without entropy = -963.78626438 energy(sigma->0) = -963.78626438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.1325: real time 0.1326
SETDIJ: cpu time 0.1574: real time 0.1582
EDDAV: cpu time 84.4645: real time 84.5092
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 2.3888: real time 2.3872
MIXING: cpu time 0.0681: real time 0.0681
--------------------------------------------
LOOP: cpu time 87.2168: real time 87.2609
eigenvalue-minimisations : 9374
total energy-change (2. order) :-0.2354454E-07 (-0.5367511E-09)
number of electron 512.0000008 magnetization
augmentation part -7.8823495 magnetization
Broyden mixing:
rms(total) = 0.11090E-04 rms(broyden)= 0.11088E-04
rms(prec ) = 0.12859E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
2.6030 2.6030 2.3732 1.7901 1.4779 1.4779 1.0133 1.0133 1.0898 1.0898
0.9547 0.8829 0.7704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.20313892
-Hartree energ DENC = -2058.73337743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12822811
PAW double counting = 65903.00865175 -64824.79861542
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.27218997
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.78626440 eV
energy without entropy = -963.78626440 energy(sigma->0) = -963.78626440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.1413: real time 0.1415
SETDIJ: cpu time 0.0832: real time 0.0832
EDDAV: cpu time 58.8601: real time 58.8709
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 2.3540: real time 2.3537
MIXING: cpu time 0.0786: real time 0.0786
--------------------------------------------
LOOP: cpu time 61.5225: real time 61.5331
eigenvalue-minimisations : 5800
total energy-change (2. order) : 0.1598664E-07 (-0.7371887E-10)
number of electron 512.0000008 magnetization
augmentation part -7.8823518 magnetization
Broyden mixing:
rms(total) = 0.43365E-05 rms(broyden)= 0.43365E-05
rms(prec ) = 0.49999E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4596
2.7935 2.5495 2.4634 1.7180 1.7180 1.2419 1.2419 1.0171 1.0171 1.0397
1.0166 0.9329 0.8424 0.8424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.20313892
-Hartree energ DENC = -2058.73397314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12827720
PAW double counting = 65903.02135974 -64824.81132591
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.27273910
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.78626439 eV
energy without entropy = -963.78626439 energy(sigma->0) = -963.78626439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.1376: real time 0.1376
SETDIJ: cpu time 0.0811: real time 0.0813
EDDAV: cpu time 58.4144: real time 58.4346
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 2.3933: real time 2.3946
MIXING: cpu time 0.0832: real time 0.0834
--------------------------------------------
LOOP: cpu time 61.1150: real time 61.1370
eigenvalue-minimisations : 5719
total energy-change (2. order) : 0.7919425E-08 (-0.5470643E-10)
number of electron 512.0000008 magnetization
augmentation part -7.8823550 magnetization
Broyden mixing:
rms(total) = 0.17495E-05 rms(broyden)= 0.17481E-05
rms(prec ) = 0.19229E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4501
2.8730 2.5203 2.5203 1.7283 1.7283 1.4131 1.4131 1.0226 1.0226 0.9753
0.9753 0.9950 0.7908 0.8871 0.8871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.20313892
-Hartree energ DENC = -2058.73423542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12829824
PAW double counting = 65903.02485174 -64824.81481810
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.27298054
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.78626438 eV
energy without entropy = -963.78626438 energy(sigma->0) = -963.78626438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.1471: real time 0.1473
SETDIJ: cpu time 0.0800: real time 0.0799
EDDAV: cpu time 57.9094: real time 57.9473
DOS: cpu time 0.0055: real time 0.0055
--------------------------------------------
LOOP: cpu time 58.1420: real time 58.1800
eigenvalue-minimisations : 5655
total energy-change (2. order) :-0.2735305E-09 (-0.8988801E-11)
number of electron 512.0000008 magnetization
augmentation part -7.8823550 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.20313892
-Hartree energ DENC = -2058.73419288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12829484
PAW double counting = 65903.02265881 -64824.81262522
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.27294145
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.78626438 eV
energy without entropy = -963.78626438 energy(sigma->0) = -963.78626438
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991
(the norm of the test charge is 1.0000)
1 -80.5184 2 -80.5184 3 -80.4761 4 -80.4759 5 -80.5184
6 -80.5184 7 -80.4761 8 -80.4759 9 -80.5184 10 -80.5184
11 -80.4761 12 -80.4759 13 -80.5184 14 -80.5184 15 -80.4761
16 -80.4759 17 -80.5184 18 -80.5184 19 -80.4761 20 -80.4759
21 -80.5184 22 -80.5184 23 -80.4761 24 -80.4759 25 -80.5184
26 -80.5184 27 -80.4761 28 -80.4759 29 -80.5184 30 -80.5184
31 -80.4761 32 -80.4759 33 -80.5184 34 -80.5184 35 -80.4761
36 -80.4759 37 -80.5184 38 -80.5184 39 -80.4761 40 -80.4759
41 -80.5184 42 -80.5184 43 -80.4761 44 -80.4759 45 -80.5184
46 -80.5184 47 -80.4761 48 -80.4759 49 -80.5184 50 -80.5184
51 -80.4761 52 -80.4759 53 -80.5184 54 -80.5184 55 -80.4761
56 -80.4759 57 -80.5184 58 -80.5184 59 -80.4761 60 -80.4759
61 -80.5184 62 -80.5184 63 -80.4761 64 -80.4759 65 -44.9021
66 -44.9022 67 -44.9635 68 -44.9634 69 -44.9021 70 -44.9022
71 -44.9635 72 -44.9634 73 -44.9021 74 -44.9022 75 -44.9635
76 -44.9634 77 -44.9021 78 -44.9022 79 -44.9635 80 -44.9634
81 -44.9021 82 -44.9022 83 -44.9635 84 -44.9634 85 -44.9021
86 -44.9022 87 -44.9635 88 -44.9634 89 -44.9021 90 -44.9022
91 -44.9635 92 -44.9634 93 -44.9021 94 -44.9022 95 -44.9635
96 -44.9634 97 -44.9021 98 -44.9022 99 -44.9635 100 -44.9634
101 -44.9021 102 -44.9022 103 -44.9635 104 -44.9634 105 -44.9021
106 -44.9022 107 -44.9635 108 -44.9634 109 -44.9021 110 -44.9022
111 -44.9635 112 -44.9634 113 -44.9021 114 -44.9022 115 -44.9635
116 -44.9634 117 -44.9021 118 -44.9022 119 -44.9635 120 -44.9634
121 -44.9021 122 -44.9022 123 -44.9635 124 -44.9634 125 -44.9021
126 -44.9022 127 -44.9635 128 -44.9634
E-fermi : 9.0738 XC(G=0): -11.3153 alpha+bet :-16.2924
Fermi energy: 9.0737836731
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -7.3382 2.00000
2 -6.5399 2.00000
3 -6.5399 2.00000
4 -6.2803 2.00000
5 -6.2803 2.00000
6 -6.1700 2.00000
7 -6.1338 2.00000
8 -5.5221 2.00000
9 -5.5221 2.00000
10 -5.5221 2.00000
11 -5.5221 2.00000
12 -5.4029 2.00000
13 -5.4029 2.00000
14 -5.3622 2.00000
15 -5.3622 2.00000
16 -5.1571 2.00000
17 -5.1571 2.00000
18 -5.1136 2.00000
19 -5.1135 2.00000
20 -4.4511 2.00000
21 -4.4511 2.00000
22 -4.4510 2.00000
23 -4.4510 2.00000
24 -4.3996 2.00000
25 -4.3996 2.00000
26 -4.3996 2.00000
27 -4.3996 2.00000
28 -4.3563 2.00000
29 -4.3563 2.00000
30 -3.9537 2.00000
31 -3.9535 2.00000
32 -3.9535 2.00000
33 -3.8071 2.00000
34 -3.4426 2.00000
35 -3.4426 2.00000
36 -3.4200 2.00000
37 -3.4200 2.00000
38 -3.4197 2.00000
39 -3.3781 2.00000
40 -3.3781 2.00000
41 -3.2890 2.00000
42 -3.2890 2.00000
43 -3.1733 2.00000
44 -3.1733 2.00000
45 -3.1725 2.00000
46 -3.1564 2.00000
47 -3.1564 2.00000
48 -2.9630 2.00000
49 -2.9630 2.00000
50 -2.9022 2.00000
51 -2.9022 2.00000
52 -2.7443 2.00000
53 -2.7443 2.00000
54 -2.4735 2.00000
55 -2.4735 2.00000
56 -2.4735 2.00000
57 -2.4735 2.00000
58 -2.4445 2.00000
59 -2.4433 2.00000
60 -2.4433 2.00000
61 -2.4378 2.00000
62 -2.4378 2.00000
63 -2.1383 2.00000
64 -2.1383 2.00000
65 -0.4854 2.00000
66 -0.4328 2.00000
67 -0.4236 2.00000
68 -0.4235 2.00000
69 -0.1243 2.00000
70 -0.1243 2.00000
71 -0.1156 2.00000
72 0.2069 2.00000
73 0.2069 2.00000
74 0.2189 2.00000
75 0.2189 2.00000
76 0.4195 2.00000
77 0.4195 2.00000
78 0.5257 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 3.1813: real time 3.1835
FORLOC: cpu time 0.0438: real time 0.0437
FORNL : cpu time 35.8388: real time 35.8041
STRESS: cpu time 71.5754: real time 71.5871
FORCOR: cpu time 0.1403: real time 0.1402
FORHAR: cpu time 0.0498: real time 0.0499
MIXING: cpu time 0.1164: real time 0.1164
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 710.18971 710.18971 710.18971
Ewald -6077.36132 -6077.50755 -6004.50200 0.00000 -121.47139 0.00000
Hartree 672.00614 671.94936 714.77854 -0.00000 -11.32440 0.00000
E(xc) -1819.59376 -1819.59999 -1817.93946 -0.00000 0.74972 0.00000
Local -1293.33001 -1292.59586 -1400.33791 0.00000 126.00390 -0.00000
n-local 2163.58311 2163.61901 2149.54385 -0.00000 -18.58496 0.00000
augment -367.32718 -367.31456 -366.65166 0.00000 1.14162 0.00000
Kinetic 6013.03084 6013.36106 6015.48113 0.00000 14.36263 -0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.19754 2.10119 0.56221 0.00000 -9.12289 -0.00000
in kB 1.43628 2.52008 0.67429 0.00000 -10.94163 -0.00000
external pressure = 1.54 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1335.86
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.701E-06 0.341E+02 -.143E+02 -.422E-12 -.171E-12 0.120E-12 0.357E-06 -.341E+02 0.143E+02 0.267E-06 -.622E-04 -.426E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.54402 0.89995 2.52649 0.000000 -0.557988 0.016522
1.54402 4.46572 7.58140 0.000000 -0.516069 0.015108
12.35220 0.00824 10.10826 0.000000 -0.540507 0.015070
12.35220 0.00823 5.05336 0.000000 -0.498491 0.014342
12.35220 3.57428 2.52649 -0.000000 -0.558071 0.016509
12.35220 1.79139 7.58140 0.000000 -0.516053 0.015098
1.54402 2.68255 10.10826 0.000000 -0.540163 0.015097
1.54402 2.68255 5.05336 0.000000 -0.498401 0.014311
1.54402 6.24860 2.52649 0.000000 -0.558062 0.016514
1.54402 9.81437 7.58140 -0.000000 -0.516037 0.015121
12.35220 5.35688 10.10826 -0.000000 -0.540192 0.015082
12.35220 5.35688 5.05336 0.000000 -0.498387 0.014320
12.35220 8.92293 2.52649 0.000000 -0.558082 0.016506
12.35220 7.14004 7.58140 0.000000 -0.516070 0.015118
1.54402 8.03120 10.10826 0.000000 -0.540165 0.015083
1.54402 8.03120 5.05336 0.000000 -0.498379 0.014315
4.63208 0.89995 2.52649 -0.000000 -0.557988 0.016522
4.63208 4.46572 7.58140 0.000000 -0.516069 0.015108
3.08805 0.00824 10.10826 -0.000000 -0.540507 0.015070
3.08805 0.00823 5.05336 -0.000000 -0.498491 0.014342
3.08805 3.57428 2.52649 0.000000 -0.558071 0.016509
3.08805 1.79139 7.58140 0.000000 -0.516053 0.015098
4.63208 2.68255 10.10826 0.000000 -0.540163 0.015097
4.63208 2.68255 5.05336 0.000000 -0.498401 0.014311
4.63208 6.24860 2.52649 -0.000000 -0.558062 0.016514
4.63208 9.81437 7.58140 0.000000 -0.516037 0.015121
3.08805 5.35688 10.10826 0.000000 -0.540192 0.015082
3.08805 5.35688 5.05336 0.000000 -0.498387 0.014320
3.08805 8.92293 2.52649 -0.000000 -0.558082 0.016506
3.08805 7.14004 7.58140 0.000000 -0.516070 0.015118
4.63208 8.03120 10.10826 -0.000000 -0.540165 0.015083
4.63208 8.03120 5.05336 -0.000000 -0.498379 0.014315
7.72012 0.89995 2.52649 0.000000 -0.557988 0.016522
7.72012 4.46572 7.58140 0.000000 -0.516069 0.015108
6.17610 0.00824 10.10826 0.000000 -0.540507 0.015070
6.17610 0.00823 5.05336 -0.000000 -0.498491 0.014342
6.17610 3.57428 2.52649 0.000000 -0.558071 0.016509
6.17610 1.79139 7.58140 0.000000 -0.516053 0.015098
7.72012 2.68255 10.10826 0.000000 -0.540163 0.015097
7.72012 2.68255 5.05336 0.000000 -0.498401 0.014311
7.72012 6.24860 2.52649 0.000000 -0.558062 0.016514
7.72012 9.81437 7.58140 -0.000000 -0.516037 0.015121
6.17610 5.35688 10.10826 0.000000 -0.540192 0.015082
6.17610 5.35688 5.05336 0.000000 -0.498387 0.014320
6.17610 8.92293 2.52649 0.000000 -0.558082 0.016506
6.17610 7.14004 7.58140 0.000000 -0.516070 0.015118
7.72012 8.03120 10.10826 0.000000 -0.540165 0.015083
7.72012 8.03120 5.05336 0.000000 -0.498379 0.014315
10.80818 0.89995 2.52649 0.000000 -0.557988 0.016522
10.80818 4.46572 7.58140 0.000000 -0.516069 0.015108
9.26415 0.00824 10.10826 0.000000 -0.540507 0.015070
9.26415 0.00823 5.05336 0.000000 -0.498491 0.014342
9.26415 3.57428 2.52649 0.000000 -0.558071 0.016509
9.26415 1.79139 7.58140 0.000000 -0.516053 0.015098
10.80818 2.68255 10.10826 0.000000 -0.540163 0.015097
10.80818 2.68255 5.05336 -0.000000 -0.498401 0.014311
10.80818 6.24860 2.52649 0.000000 -0.558062 0.016514
10.80818 9.81437 7.58140 0.000000 -0.516037 0.015121
9.26415 5.35688 10.10826 0.000000 -0.540192 0.015082
9.26415 5.35688 5.05336 0.000000 -0.498387 0.014320
9.26415 8.92293 2.52649 0.000000 -0.558082 0.016506
9.26415 7.14004 7.58140 -0.000000 -0.516070 0.015118
10.80818 8.03120 10.10826 -0.000000 -0.540165 0.015083
10.80818 8.03120 5.05336 0.000000 -0.498379 0.014315
1.54402 0.87231 4.42750 0.000000 0.495949 -0.015221
1.54402 4.43807 9.48239 0.000000 0.536941 -0.015721
0.00000 10.67730 1.89353 0.000000 0.562232 -0.015722
0.00000 10.67730 6.94841 -0.000000 0.517609 -0.014393
0.00000 3.54664 4.42750 0.000000 0.495866 -0.015200
0.00000 1.76375 9.48239 -0.000000 0.537072 -0.015750
1.54402 2.65432 1.89353 0.000000 0.562185 -0.015710
1.54402 2.65432 6.94841 -0.000000 0.517691 -0.014378
1.54402 6.22096 4.42750 -0.000000 0.495867 -0.015201
1.54402 9.78672 9.48239 -0.000000 0.537045 -0.015694
0.00000 5.32865 1.89353 0.000000 0.562220 -0.015715
0.00000 5.32865 6.94841 -0.000000 0.517684 -0.014389
0.00000 8.89529 4.42750 -0.000000 0.495903 -0.015191
0.00000 7.11240 9.48239 -0.000000 0.536943 -0.015721
1.54402 8.00297 1.89353 0.000000 0.562221 -0.015714
1.54402 8.00297 6.94841 -0.000000 0.517689 -0.014394
4.63208 0.87231 4.42750 -0.000000 0.495949 -0.015221
4.63208 4.43807 9.48239 -0.000000 0.536941 -0.015721
3.08805 10.67730 1.89353 0.000000 0.562232 -0.015722
3.08805 10.67730 6.94841 -0.000000 0.517609 -0.014393
3.08805 3.54664 4.42750 -0.000000 0.495866 -0.015200
3.08805 1.76375 9.48239 0.000000 0.537072 -0.015750
4.63208 2.65432 1.89353 0.000000 0.562185 -0.015710
4.63208 2.65432 6.94841 -0.000000 0.517691 -0.014378
4.63208 6.22096 4.42750 0.000000 0.495867 -0.015201
4.63208 9.78672 9.48239 -0.000000 0.537045 -0.015694
3.08805 5.32865 1.89353 0.000000 0.562220 -0.015715
3.08805 5.32865 6.94841 -0.000000 0.517684 -0.014389
3.08805 8.89529 4.42750 0.000000 0.495903 -0.015191
3.08805 7.11240 9.48239 0.000000 0.536943 -0.015721
4.63208 8.00297 1.89353 0.000000 0.562221 -0.015714
4.63208 8.00297 6.94841 -0.000000 0.517689 -0.014394
7.72012 0.87231 4.42750 0.000000 0.495949 -0.015221
7.72012 4.43807 9.48239 0.000000 0.536941 -0.015721
6.17610 10.67730 1.89353 0.000000 0.562232 -0.015722
6.17610 10.67730 6.94841 -0.000000 0.517609 -0.014393
6.17610 3.54664 4.42750 -0.000000 0.495866 -0.015200
6.17610 1.76375 9.48239 -0.000000 0.537072 -0.015750
7.72012 2.65432 1.89353 0.000000 0.562185 -0.015710
7.72012 2.65432 6.94841 -0.000000 0.517691 -0.014378
7.72012 6.22096 4.42750 -0.000000 0.495867 -0.015201
7.72012 9.78672 9.48239 -0.000000 0.537045 -0.015694
6.17610 5.32865 1.89353 0.000000 0.562220 -0.015715
6.17610 5.32865 6.94841 -0.000000 0.517684 -0.014389
6.17610 8.89529 4.42750 -0.000000 0.495903 -0.015191
6.17610 7.11240 9.48239 -0.000000 0.536943 -0.015721
7.72012 8.00297 1.89353 0.000000 0.562221 -0.015714
7.72012 8.00297 6.94841 -0.000000 0.517689 -0.014394
10.80818 0.87231 4.42750 0.000000 0.495949 -0.015221
10.80818 4.43807 9.48239 -0.000000 0.536941 -0.015721
9.26415 10.67730 1.89353 0.000000 0.562232 -0.015722
9.26415 10.67730 6.94841 -0.000000 0.517609 -0.014393
9.26415 3.54664 4.42750 0.000000 0.495866 -0.015200
9.26415 1.76375 9.48239 -0.000000 0.537072 -0.015750
10.80818 2.65432 1.89353 0.000000 0.562185 -0.015710
10.80818 2.65432 6.94841 -0.000000 0.517691 -0.014378
10.80818 6.22096 4.42750 0.000000 0.495867 -0.015201
10.80818 9.78672 9.48239 -0.000000 0.537045 -0.015694
9.26415 5.32865 1.89353 0.000000 0.562220 -0.015715
9.26415 5.32865 6.94841 -0.000000 0.517684 -0.014389
9.26415 8.89529 4.42750 0.000000 0.495903 -0.015191
9.26415 7.11240 9.48239 -0.000000 0.536943 -0.015721
10.80818 8.00297 1.89353 0.000000 0.562221 -0.015714
10.80818 8.00297 6.94841 -0.000000 0.517689 -0.014394
-----------------------------------------------------------------------------------
total drift: -0.000000 0.001727 0.006561
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -963.78626438 eV
energy without entropy= -963.78626438 energy(sigma->0) = -963.78626438
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2675: real time 0.2678
--------------------------------------------------------------------------------------------------------
stress matrix after NEB project (eV)
1.19754 0.00000 -0.00000
0.00000 2.10119 -9.12289
-0.00000 -9.12289 0.56221
FORCES: max atom, RMS 0.562452 0.528943
FORCE total and by dimension 5.984305 0.562232
Stress total and by dimension 13.138469 9.122889
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
HAMIL1: cpu time 604.6004: real time 605.3594
LRDIAG: cpu time 9.5432: real time 9.5426
LRDIIS: cpu time 110.2332: real time 110.3481
--------------------------------------------
LOOP: cpu time 724.3771: real time 725.2506
free energy TOTEN = -2842.45051362 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
HAMIL1: cpu time 625.9663: real time 627.6894
LRDIAG: cpu time 8.8272: real time 8.8955
LRDIIS: cpu time 67.2648: real time 67.6053
--------------------------------------------
LOOP: cpu time 702.0580: real time 704.1899
free energy TOTEN = -1864.22196188 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
HAMIL1: cpu time 604.0243: real time 605.1087
LRDIAG: cpu time 7.7045: real time 7.7187
LRDIIS: cpu time 66.0417: real time 66.1197
--------------------------------------------
LOOP: cpu time 677.7706: real time 678.9471
free energy TOTEN = -1868.46181574 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
LRDIAG: cpu time 6.7687: real time 6.7715
LRDIIS: cpu time 71.5217: real time 71.6021
--------------------------------------------
LOOP: cpu time 78.2903: real time 78.3734
free energy TOTEN = -1868.65866028 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
LRDIAG: cpu time 7.4235: real time 7.4301
LRDIIS: cpu time 74.1643: real time 74.2440
--------------------------------------------
LOOP: cpu time 81.5880: real time 81.6742
free energy TOTEN = -1868.67736664 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
LRDIAG: cpu time 7.0757: real time 7.0862
LRDIIS: cpu time 79.2818: real time 79.3521
--------------------------------------------
LOOP: cpu time 86.3576: real time 86.4384
free energy TOTEN = -1868.67389015 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
LRDIAG: cpu time 7.5108: real time 7.5160
LRDIIS: cpu time 84.4201: real time 84.4964
--------------------------------------------
LOOP: cpu time 91.9308: real time 92.0124
free energy TOTEN = -1868.67430921 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
LRDIAG: cpu time 6.5584: real time 6.5598
LRDIIS: cpu time 88.4092: real time 88.5096
--------------------------------------------
LOOP: cpu time 94.9677: real time 95.0695
free energy TOTEN = -1868.67444538 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
LRDIAG: cpu time 7.5075: real time 7.5088
LRDIIS: cpu time 91.7367: real time 91.8222
--------------------------------------------
LOOP: cpu time 99.2441: real time 99.3309
free energy TOTEN = -1868.66049669 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
HAMIL1: cpu time 597.9506: real time 598.8582
LRDIAG: cpu time 8.7797: real time 8.7867
LRDIIS: cpu time 109.4278: real time 109.5078
--------------------------------------------
LOOP: cpu time 716.1583: real time 717.1529
free energy TOTEN = -2660.61036842 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
HAMIL1: cpu time 596.1764: real time 597.2254
LRDIAG: cpu time 9.2448: real time 9.2478
LRDIIS: cpu time 64.4986: real time 64.4907
--------------------------------------------
LOOP: cpu time 669.9198: real time 670.9639
free energy TOTEN = -1861.02038434 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
HAMIL1: cpu time 604.6992: real time 605.3033
LRDIAG: cpu time 6.7333: real time 6.7324
LRDIIS: cpu time 66.6326: real time 66.6453
--------------------------------------------
LOOP: cpu time 678.0651: real time 678.6809
free energy TOTEN = -1864.90876983 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
LRDIAG: cpu time 7.5092: real time 7.5118
LRDIIS: cpu time 71.4025: real time 71.4056
--------------------------------------------
LOOP: cpu time 78.9118: real time 78.9174
free energy TOTEN = -1865.06902326 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
LRDIAG: cpu time 7.9944: real time 7.9917
LRDIIS: cpu time 73.6507: real time 73.6784
--------------------------------------------
LOOP: cpu time 81.6449: real time 81.6699
free energy TOTEN = -1865.07286226 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
LRDIAG: cpu time 6.9352: real time 6.9377
LRDIIS: cpu time 79.2795: real time 79.3530
--------------------------------------------
LOOP: cpu time 86.2147: real time 86.2906
free energy TOTEN = -1865.07694722 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
LRDIAG: cpu time 7.2141: real time 7.2192
LRDIIS: cpu time 83.6830: real time 83.7608
--------------------------------------------
LOOP: cpu time 90.8972: real time 90.9801
free energy TOTEN = -1865.07422741 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
LRDIAG: cpu time 8.0414: real time 8.0474
LRDIIS: cpu time 88.8688: real time 88.9537
--------------------------------------------
LOOP: cpu time 96.9103: real time 97.0011
free energy TOTEN = -1865.06880039 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
LRDIAG: cpu time 7.8085: real time 7.8161
LRDIIS: cpu time 93.0954: real time 93.2070
--------------------------------------------
LOOP: cpu time 100.9037: real time 101.0229
free energy TOTEN = -1865.07071804 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
HAMIL1: cpu time 540.6191: real time 541.4444
LRDIAG: cpu time 6.5423: real time 6.5445
LRDIIS: cpu time 110.4677: real time 110.5793
--------------------------------------------
LOOP: cpu time 657.6291: real time 658.5683
free energy TOTEN = -2789.93274673 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
HAMIL1: cpu time 439.4620: real time 440.0874
LRDIAG: cpu time 6.5507: real time 6.5559
LRDIIS: cpu time 62.5129: real time 62.6043
--------------------------------------------
LOOP: cpu time 508.5256: real time 509.2476
free energy TOTEN = -1861.78186026 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
HAMIL1: cpu time 437.0548: real time 437.8030
LRDIAG: cpu time 5.4787: real time 5.4821
LRDIIS: cpu time 64.3560: real time 64.4366
--------------------------------------------
LOOP: cpu time 506.8895: real time 507.7217
free energy TOTEN = -1865.43434445 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
LRDIAG: cpu time 5.8494: real time 5.8521
LRDIIS: cpu time 69.8626: real time 70.2007
--------------------------------------------
LOOP: cpu time 75.7119: real time 76.0528
free energy TOTEN = -1865.47724528 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
LRDIAG: cpu time 5.8795: real time 5.8830
LRDIIS: cpu time 71.8012: real time 72.0941
--------------------------------------------
LOOP: cpu time 77.6808: real time 77.9771
free energy TOTEN = -1865.48606756 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
LRDIAG: cpu time 5.8015: real time 5.8053
LRDIIS: cpu time 75.8115: real time 76.0511
--------------------------------------------
LOOP: cpu time 81.6129: real time 81.8563
free energy TOTEN = -1865.49337764 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
LRDIAG: cpu time 5.7591: real time 5.8046
LRDIIS: cpu time 80.8364: real time 81.0410
--------------------------------------------
LOOP: cpu time 86.5955: real time 86.8455
free energy TOTEN = -1865.49438382 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
LRDIAG: cpu time 5.7851: real time 5.7885
LRDIIS: cpu time 83.8704: real time 84.1519
--------------------------------------------
LOOP: cpu time 89.6555: real time 89.9403
free energy TOTEN = -1865.49452707 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
LRDIAG: cpu time 5.7284: real time 5.7799
LRDIIS: cpu time 87.8059: real time 87.9558
--------------------------------------------
LOOP: cpu time 93.5343: real time 93.7357
free energy TOTEN = -1865.49500088 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 2.3425: real time 2.3442
HAMIL1: cpu time 22.9648: real time 22.9797
LRDIAG: cpu time 5.5662: real time 5.6104
LRDIIS: cpu time 76.7407: real time 76.8738
LRDIAG: cpu time 6.7671: real time 6.7711
--------------------------------------------
LOOP: cpu time 114.3814: real time 114.5793
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 = -22.48871769
---------------------------------------------------
free energy TOTEN = -22.48871769 eV
energy without entropy = -22.48871769
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 2.3033: real time 2.3050
HAMIL1: cpu time 23.9629: real time 24.0246
LRDIAG: cpu time 5.9247: real time 5.9285
LRDIIS: cpu time 65.6807: real time 65.8550
LRDIAG: cpu time 6.7815: real time 6.7857
--------------------------------------------
LOOP: cpu time 104.6532: real time 104.8990
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 = -23.08142879
---------------------------------------------------
free energy TOTEN = -23.08142879 eV
energy without entropy = -23.08142879
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 2.3154: real time 2.3174
HAMIL1: cpu time 24.0084: real time 24.0641
LRDIAG: cpu time 5.9389: real time 5.9429
LRDIIS: cpu time 66.6059: real time 66.7651
LRDIAG: cpu time 5.8175: real time 5.8223
--------------------------------------------
LOOP: cpu time 104.6862: real time 104.9119
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 = -23.09060808
---------------------------------------------------
free energy TOTEN = -23.09060808 eV
energy without entropy = -23.09060808
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 2.3244: real time 2.3268
HAMIL1: cpu time 23.9726: real time 24.0609
LRDIAG: cpu time 6.0423: real time 6.0472
LRDIIS: cpu time 68.1420: real time 68.3370
LRDIAG: cpu time 5.7918: real time 5.7956
--------------------------------------------
LOOP: cpu time 106.2733: real time 106.5676
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 = -23.09101764
---------------------------------------------------
free energy TOTEN = -23.09101764 eV
energy without entropy = -23.09101764
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 2.3155: real time 2.3175
HAMIL1: cpu time 24.0116: real time 24.0987
LRDIAG: cpu time 5.9409: real time 5.9450
LRDIIS: cpu time 69.6756: real time 69.8783
LRDIAG: cpu time 5.7924: real time 5.7971
--------------------------------------------
LOOP: cpu time 107.7361: real time 108.0367
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 = -23.09104503
---------------------------------------------------
free energy TOTEN = -23.09104503 eV
energy without entropy = -23.09104503
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 2.3170: real time 2.3193
HAMIL1: cpu time 24.0051: real time 24.0952
LRDIAG: cpu time 5.9452: real time 5.9497
LRDIIS: cpu time 72.0154: real time 72.2229
LRDIAG: cpu time 5.7928: real time 5.7968
--------------------------------------------
LOOP: cpu time 110.0756: real time 110.3840
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 = -23.09104698
---------------------------------------------------
free energy TOTEN = -23.09104698 eV
energy without entropy = -23.09104698
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 2.3688: real time 2.3711
HAMIL1: cpu time 24.0398: real time 24.1222
LRDIAG: cpu time 5.8897: real time 5.9586
LRDIIS: cpu time 73.6668: real time 74.3475
LRDIAG: cpu time 5.7849: real time 5.7892
--------------------------------------------
LOOP: cpu time 111.7501: real time 112.5887
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 = -23.09104795
---------------------------------------------------
free energy TOTEN = -23.09104795 eV
energy without entropy = -23.09104795
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 2.3815: real time 2.3838
HAMIL1: cpu time 23.9638: real time 24.0607
LRDIAG: cpu time 5.8626: real time 5.8660
LRDIIS: cpu time 74.8956: real time 75.0944
LRDIAG: cpu time 5.7940: real time 5.7981
--------------------------------------------
LOOP: cpu time 112.8977: real time 113.2031
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 = -23.09104937
---------------------------------------------------
free energy TOTEN = -23.09104937 eV
energy without entropy = -23.09104937
----------------------------------------- Iteration 1( 9) ---------------------------------------
POT+DIJ: cpu time 2.3958: real time 2.3978
HAMIL1: cpu time 23.8969: real time 23.9957
LRDIAG: cpu time 5.8718: real time 5.8760
LRDIIS: cpu time 76.3678: real time 76.5922
LRDIAG: cpu time 5.7139: real time 5.7966
--------------------------------------------
LOOP: cpu time 114.2463: real time 114.6585
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 = -23.09104985
---------------------------------------------------
free energy TOTEN = -23.09104985 eV
energy without entropy = -23.09104985
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 46.180 0.001 -0.000
dielectric tensor component 1 : 7.256 0.000 -0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 2.3850: real time 2.3873
HAMIL1: cpu time 23.7621: real time 23.7935
LRDIAG: cpu time 5.8150: real time 5.8907
LRDIIS: cpu time 77.1847: real time 77.3607
LRDIAG: cpu time 6.7091: real time 6.7920
--------------------------------------------
LOOP: cpu time 115.8559: real time 116.2244
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 = -22.50808245
---------------------------------------------------
free energy TOTEN = -22.50808245 eV
energy without entropy = -22.50808245
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 2.3381: real time 2.3402
HAMIL1: cpu time 24.0542: real time 24.0744
LRDIAG: cpu time 5.8998: real time 5.9725
LRDIIS: cpu time 65.4820: real time 65.6062
LRDIAG: cpu time 6.7619: real time 6.8093
--------------------------------------------
LOOP: cpu time 104.5361: real time 104.8026
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 = -23.09864938
---------------------------------------------------
free energy TOTEN = -23.09864938 eV
energy without entropy = -23.09864938
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 2.3303: real time 2.3324
HAMIL1: cpu time 24.0104: real time 24.0293
LRDIAG: cpu time 5.9304: real time 5.9619
LRDIIS: cpu time 66.7435: real time 66.8596
LRDIAG: cpu time 5.7507: real time 5.7964
--------------------------------------------
LOOP: cpu time 104.7654: real time 104.9797
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.00000000
-V(xc)+E(xc) XCENC = -0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.10776205
---------------------------------------------------
free energy TOTEN = -23.10776205 eV
energy without entropy = -23.10776205
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 2.3391: real time 2.3412
HAMIL1: cpu time 24.0721: real time 24.0911
LRDIAG: cpu time 5.9460: real time 5.9787
LRDIIS: cpu time 68.2943: real time 68.4649
LRDIAG: cpu time 5.7615: real time 5.8076
--------------------------------------------
LOOP: cpu time 106.4132: real time 106.6836
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 = -23.10816857
---------------------------------------------------
free energy TOTEN = -23.10816857 eV
energy without entropy = -23.10816857
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 2.3584: real time 2.3607
HAMIL1: cpu time 24.0765: real time 24.0949
LRDIAG: cpu time 5.9271: real time 5.9662
LRDIIS: cpu time 69.9521: real time 70.0950
LRDIAG: cpu time 5.7992: real time 5.8081
--------------------------------------------
LOOP: cpu time 108.1134: real time 108.3249
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 = -23.10819668
---------------------------------------------------
free energy TOTEN = -23.10819668 eV
energy without entropy = -23.10819668
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 2.3442: real time 2.3465
HAMIL1: cpu time 24.0605: real time 24.1000
LRDIAG: cpu time 5.9198: real time 5.9661
LRDIIS: cpu time 72.0978: real time 72.2411
LRDIAG: cpu time 5.8106: real time 5.8139
--------------------------------------------
LOOP: cpu time 110.2331: real time 110.4678
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 = -23.10819867
---------------------------------------------------
free energy TOTEN = -23.10819867 eV
energy without entropy = -23.10819867
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 2.4209: real time 2.4231
HAMIL1: cpu time 24.0113: real time 24.0697
LRDIAG: cpu time 5.9366: real time 5.9400
LRDIIS: cpu time 75.2064: real time 75.3485
LRDIAG: cpu time 5.7884: real time 5.7926
--------------------------------------------
LOOP: cpu time 113.3636: real time 113.5740
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 = -23.10820004
---------------------------------------------------
free energy TOTEN = -23.10820004 eV
energy without entropy = -23.10820004
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 2.3510: real time 2.3531
HAMIL1: cpu time 23.8706: real time 23.9302
LRDIAG: cpu time 5.7646: real time 5.7684
LRDIIS: cpu time 76.2700: real time 76.4891
LRDIAG: cpu time 5.8017: real time 5.8067
--------------------------------------------
LOOP: cpu time 114.0580: real time 114.3474
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 = -23.10820121
---------------------------------------------------
free energy TOTEN = -23.10820121 eV
energy without entropy = -23.10820121
----------------------------------------- Iteration 2( 9) ---------------------------------------
POT+DIJ: cpu time 2.4995: real time 2.5465
HAMIL1: cpu time 23.9997: real time 24.0198
LRDIAG: cpu time 5.8980: real time 5.9026
LRDIIS: cpu time 77.3698: real time 77.5634
LRDIAG: cpu time 5.7475: real time 5.7965
--------------------------------------------
LOOP: cpu time 115.5146: real time 115.8288
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 = -23.10820190
---------------------------------------------------
free energy TOTEN = -23.10820190 eV
energy without entropy = -23.10820190
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.001 46.215 0.170
dielectric tensor component 2 : 0.000 7.260 0.023
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 2.3596: real time 2.3620
HAMIL1: cpu time 23.9918: real time 24.0513
LRDIAG: cpu time 5.9501: real time 5.9627
LRDIIS: cpu time 77.6304: real time 77.8393
LRDIAG: cpu time 6.8163: real time 6.8213
--------------------------------------------
LOOP: cpu time 116.7484: real time 117.0367
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 = -23.41954590
---------------------------------------------------
free energy TOTEN = -23.41954590 eV
energy without entropy = -23.41954590
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 2.4908: real time 2.4959
HAMIL1: cpu time 24.0256: real time 24.0446
LRDIAG: cpu time 5.9100: real time 5.9139
LRDIIS: cpu time 65.5047: real time 65.7057
LRDIAG: cpu time 6.7682: real time 6.7730
--------------------------------------------
LOOP: cpu time 104.6994: real time 104.9331
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 = -24.14454478
---------------------------------------------------
free energy TOTEN = -24.14454478 eV
energy without entropy = -24.14454478
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 2.3795: real time 2.3817
HAMIL1: cpu time 23.9284: real time 23.9902
LRDIAG: cpu time 5.8737: real time 5.8779
LRDIIS: cpu time 66.4593: real time 66.7692
LRDIAG: cpu time 5.7795: real time 5.7838
--------------------------------------------
LOOP: cpu time 104.4205: real time 104.8029
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 = -24.15561695
---------------------------------------------------
free energy TOTEN = -24.15561695 eV
energy without entropy = -24.15561695
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 2.3223: real time 2.3250
HAMIL1: cpu time 24.0943: real time 24.1288
LRDIAG: cpu time 5.8985: real time 5.9810
LRDIIS: cpu time 68.1094: real time 68.3424
LRDIAG: cpu time 5.7905: real time 5.7947
--------------------------------------------
LOOP: cpu time 106.2151: real time 106.5719
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 = -24.15605818
---------------------------------------------------
free energy TOTEN = -24.15605818 eV
energy without entropy = -24.15605818
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 2.3748: real time 2.3773
HAMIL1: cpu time 23.9570: real time 24.0558
LRDIAG: cpu time 5.9451: real time 5.9491
LRDIIS: cpu time 69.3826: real time 69.6000
LRDIAG: cpu time 5.7888: real time 5.7921
--------------------------------------------
LOOP: cpu time 107.4484: real time 107.7744
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 = -24.15608702
---------------------------------------------------
free energy TOTEN = -24.15608702 eV
energy without entropy = -24.15608702
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 2.3721: real time 2.3744
HAMIL1: cpu time 23.9644: real time 24.0634
LRDIAG: cpu time 5.9232: real time 5.9271
LRDIIS: cpu time 72.0712: real time 72.2896
LRDIAG: cpu time 5.7881: real time 5.7912
--------------------------------------------
LOOP: cpu time 110.1191: real time 110.4458
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 = -24.15609190
---------------------------------------------------
free energy TOTEN = -24.15609190 eV
energy without entropy = -24.15609190
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 2.3835: real time 2.3857
HAMIL1: cpu time 23.9484: real time 24.0457
LRDIAG: cpu time 5.9034: real time 5.9067
LRDIIS: cpu time 74.7917: real time 75.0072
LRDIAG: cpu time 5.7907: real time 5.7935
--------------------------------------------
LOOP: cpu time 112.8178: real time 113.1389
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 = -24.15609448
---------------------------------------------------
free energy TOTEN = -24.15609448 eV
energy without entropy = -24.15609448
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 2.3855: real time 2.3878
HAMIL1: cpu time 23.9518: real time 24.0482
LRDIAG: cpu time 5.9510: real time 5.9547
LRDIIS: cpu time 75.9894: real time 76.2933
LRDIAG: cpu time 5.7313: real time 5.8131
--------------------------------------------
LOOP: cpu time 114.0091: real time 114.4973
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 = -24.15609649
---------------------------------------------------
free energy TOTEN = -24.15609649 eV
energy without entropy = -24.15609649
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.000 0.170 48.309
dielectric tensor component 3 : -0.000 0.023 7.544
--------------------------------------------------------------------------------------------------------
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
------------------------------------------------------
7.255516 0.000081 -0.000048
0.000087 7.260244 0.023029
-0.000043 0.023049 7.543866
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
POT+DIJ: cpu time 2.3898: real time 2.3923
HAMIL1: cpu time 23.8623: real time 23.8817
LRDIAG: cpu time 5.7829: real time 5.9409
LRDIIS: cpu time 76.8382: real time 77.1374
LRDIAG: cpu time 6.8135: real time 6.8190
--------------------------------------------
LOOP: cpu time 115.6868: real time 116.1713
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 = -22.48871769
---------------------------------------------------
free energy TOTEN = -22.48871769 eV
energy without entropy = -22.48871769
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 2.3932: real time 2.3958
HAMIL1: cpu time 23.9769: real time 24.0707
LRDIAG: cpu time 5.9507: real time 5.9548
LRDIIS: cpu time 65.7137: real time 65.9166
LRDIAG: cpu time 6.8166: real time 6.8213
MIXING: cpu time 0.0297: real time 0.0297
--------------------------------------------
LOOP: cpu time 109.5161: real time 109.8274
Broyden mixing:
rms(total) = 0.69596E+00 rms(broyden)= 0.69585E+00
rms(prec ) = 0.82039E+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 = -23.08142879
---------------------------------------------------
free energy TOTEN = -23.08142879 eV
energy without entropy = -23.08142879
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 2.3631: real time 2.3655
HAMIL1: cpu time 23.6875: real time 23.7795
LRDIAG: cpu time 5.7457: real time 5.7496
LRDIIS: cpu time 66.0593: real time 66.2608
LRDIAG: cpu time 5.7909: real time 5.7949
MIXING: cpu time 0.0302: real time 0.0302
--------------------------------------------
LOOP: cpu time 108.3154: real time 108.6225
Broyden mixing:
rms(total) = 0.41100E+00 rms(broyden)= 0.41099E+00
rms(prec ) = 0.47822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3591
2.3591
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43841571
-V(xc)+E(xc) XCENC = 0.25242523
PAW double counting = 1.95244129 -1.95028074
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.24772652
---------------------------------------------------
free energy TOTEN = -22.43155645 eV
energy without entropy = -22.43155645
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 2.3629: real time 2.3653
HAMIL1: cpu time 23.7604: real time 23.8509
LRDIAG: cpu time 5.7328: real time 5.7375
LRDIIS: cpu time 66.7175: real time 66.9458
LRDIAG: cpu time 5.7930: real time 5.7974
MIXING: cpu time 0.0301: real time 0.0301
--------------------------------------------
LOOP: cpu time 109.1854: real time 109.5206
Broyden mixing:
rms(total) = 0.64100E-01 rms(broyden)= 0.64097E-01
rms(prec ) = 0.72826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2198
2.0640 2.3757
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33083635
-V(xc)+E(xc) XCENC = 1.41773604
PAW double counting = 10.45078309 -10.43745140
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.44106286
---------------------------------------------------
free energy TOTEN = -22.34083147 eV
energy without entropy = -22.34083147
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 2.3648: real time 2.3673
HAMIL1: cpu time 23.7901: real time 23.8846
LRDIAG: cpu time 5.7684: real time 5.7739
LRDIIS: cpu time 67.0905: real time 67.2834
LRDIAG: cpu time 5.7903: real time 5.7934
MIXING: cpu time 0.0303: real time 0.0303
--------------------------------------------
LOOP: cpu time 109.6400: real time 109.9414
Broyden mixing:
rms(total) = 0.76561E-02 rms(broyden)= 0.76551E-02
rms(prec ) = 0.83648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0220
1.5025 2.4731 2.0904
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40593825
-V(xc)+E(xc) XCENC = 1.54857217
PAW double counting = 10.35623930 -10.34074899
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53479410
---------------------------------------------------
free energy TOTEN = -22.37666987 eV
energy without entropy = -22.37666987
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 2.4122: real time 2.4822
HAMIL1: cpu time 23.9258: real time 23.9585
LRDIAG: cpu time 5.9483: real time 5.9547
LRDIIS: cpu time 69.2194: real time 69.4783
LRDIAG: cpu time 5.7164: real time 5.7966
MIXING: cpu time 0.0306: real time 0.0306
--------------------------------------------
LOOP: cpu time 112.0741: real time 112.5312
Broyden mixing:
rms(total) = 0.37155E-02 rms(broyden)= 0.37152E-02
rms(prec ) = 0.39863E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1192
1.0580 3.0496 1.8660 2.5032
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41919514
-V(xc)+E(xc) XCENC = 1.56263709
PAW double counting = 10.15278641 -10.13733547
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54066713
---------------------------------------------------
free energy TOTEN = -22.38177425 eV
energy without entropy = -22.38177425
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 2.3495: real time 2.3532
HAMIL1: cpu time 23.9712: real time 24.0113
LRDIAG: cpu time 5.8642: real time 5.9420
LRDIIS: cpu time 68.9099: real time 69.1766
LRDIAG: cpu time 5.7928: real time 5.8003
MIXING: cpu time 0.0328: real time 0.0329
--------------------------------------------
LOOP: cpu time 111.7455: real time 112.1493
Broyden mixing:
rms(total) = 0.76989E-03 rms(broyden)= 0.76977E-03
rms(prec ) = 0.90517E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8673
2.8466 2.4394 1.9717 1.1592 0.9197
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42247589
-V(xc)+E(xc) XCENC = 1.56905110
PAW double counting = 9.94952551 -9.93416754
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54715244
---------------------------------------------------
free energy TOTEN = -22.38521926 eV
energy without entropy = -22.38521926
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 2.3579: real time 2.3632
HAMIL1: cpu time 23.7606: real time 23.8690
LRDIAG: cpu time 5.7397: real time 5.7494
LRDIIS: cpu time 70.7907: real time 71.0546
LRDIAG: cpu time 5.7790: real time 5.7880
MIXING: cpu time 0.0208: real time 0.0208
--------------------------------------------
LOOP: cpu time 113.2360: real time 113.6402
Broyden mixing:
rms(total) = 0.20235E-03 rms(broyden)= 0.20231E-03
rms(prec ) = 0.23646E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8906
2.9072 2.4522 2.0162 2.0162 0.9758 0.9758
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42511308
-V(xc)+E(xc) XCENC = 1.56973371
PAW double counting = 9.97502279 -9.95965657
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54504610
---------------------------------------------------
free energy TOTEN = -22.38505925 eV
energy without entropy = -22.38505925
----------------------------------------- Iteration 1( 9) ---------------------------------------
POT+DIJ: cpu time 2.3340: real time 2.3385
HAMIL1: cpu time 23.7490: real time 23.8500
LRDIAG: cpu time 5.9499: real time 5.9590
LRDIIS: cpu time 72.3841: real time 72.6491
LRDIAG: cpu time 5.7821: real time 5.7918
MIXING: cpu time 0.0260: real time 0.0287
--------------------------------------------
LOOP: cpu time 115.0453: real time 115.4561
Broyden mixing:
rms(total) = 0.41160E-04 rms(broyden)= 0.41149E-04
rms(prec ) = 0.46505E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8252
2.8885 2.5044 2.3236 1.9163 1.1973 1.0189 0.9275
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42469814
-V(xc)+E(xc) XCENC = 1.56970558
PAW double counting = 9.97747259 -9.96209621
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54550345
---------------------------------------------------
free energy TOTEN = -22.38511962 eV
energy without entropy = -22.38511962
----------------------------------------- Iteration 1( 10) ---------------------------------------
POT+DIJ: cpu time 2.4017: real time 2.4644
HAMIL1: cpu time 23.8706: real time 23.8944
LRDIAG: cpu time 5.9493: real time 5.9524
LRDIIS: cpu time 77.6693: real time 77.9467
LRDIAG: cpu time 5.8031: real time 5.8077
MIXING: cpu time 0.0210: real time 0.0211
--------------------------------------------
LOOP: cpu time 120.5389: real time 120.9143
Broyden mixing:
rms(total) = 0.19374E-04 rms(broyden)= 0.19372E-04
rms(prec ) = 0.20877E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8799
2.9343 2.7092 2.4588 2.1517 1.8723 1.0036 0.9546 0.9546
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42469689
-V(xc)+E(xc) XCENC = 1.56968201
PAW double counting = 9.97745254 -9.96207689
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54548506
---------------------------------------------------
free energy TOTEN = -22.38512430 eV
energy without entropy = -22.38512430
----------------------------------------- Iteration 1( 11) ---------------------------------------
POT+DIJ: cpu time 2.3449: real time 2.3471
HAMIL1: cpu time 23.9144: real time 23.9785
LRDIAG: cpu time 5.8847: real time 5.8918
LRDIIS: cpu time 81.2864: real time 81.4294
LRDIAG: cpu time 5.7965: real time 5.7995
MIXING: cpu time 0.0211: real time 0.0211
--------------------------------------------
LOOP: cpu time 124.0047: real time 124.2660
Broyden mixing:
rms(total) = 0.64611E-05 rms(broyden)= 0.64605E-05
rms(prec ) = 0.77891E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7866
2.9225 2.7491 2.4465 2.1412 1.9158 1.0444 1.0444 0.9462 0.8690
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42468207
-V(xc)+E(xc) XCENC = 1.56968843
PAW double counting = 9.97854032 -9.96316349
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54551015
---------------------------------------------------
free energy TOTEN = -22.38512696 eV
energy without entropy = -22.38512696
----------------------------------------- Iteration 1( 12) ---------------------------------------
POT+DIJ: cpu time 2.3197: real time 2.3214
HAMIL1: cpu time 23.8479: real time 23.8659
LRDIAG: cpu time 5.9444: real time 5.9480
LRDIIS: cpu time 85.0304: real time 85.2148
LRDIAG: cpu time 5.7944: real time 5.7978
MIXING: cpu time 0.0219: real time 0.0219
--------------------------------------------
LOOP: cpu time 127.7622: real time 127.9766
Broyden mixing:
rms(total) = 0.13148E-05 rms(broyden)= 0.13144E-05
rms(prec ) = 0.14574E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7213
2.9338 2.7302 2.4417 2.1445 1.9086 1.3086 1.0726 0.9299 0.9299 0.8130
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42468973
-V(xc)+E(xc) XCENC = 1.56968818
PAW double counting = 9.97848294 -9.96310633
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54550171
---------------------------------------------------
free energy TOTEN = -22.38512665 eV
energy without entropy = -22.38512665
----------------------------------------- Iteration 1( 13) ---------------------------------------
POT+DIJ: cpu time 2.3064: real time 2.3085
HAMIL1: cpu time 23.7930: real time 23.8503
LRDIAG: cpu time 5.7254: real time 5.7338
LRDIIS: cpu time 87.8162: real time 88.0003
LRDIAG: cpu time 5.7893: real time 5.7925
MIXING: cpu time 0.0347: real time 0.0347
--------------------------------------------
LOOP: cpu time 130.2870: real time 130.5450
Broyden mixing:
rms(total) = 0.99221E-06 rms(broyden)= 0.99211E-06
rms(prec ) = 0.11315E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6713
2.9431 2.7370 2.4423 2.1726 1.8912 1.6181 1.0925 0.9562 0.9562 0.9137
0.6617
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42469098
-V(xc)+E(xc) XCENC = 1.56968877
PAW double counting = 9.97847039 -9.96309382
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54550119
---------------------------------------------------
free energy TOTEN = -22.38512683 eV
energy without entropy = -22.38512683
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 44.370 0.001 -0.000
dielectric tensor component 1 : 7.010 0.000 -0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0337: real time 0.0337
FORNL : cpu time 35.3692: real time 35.4269
STRESS: cpu time 67.6324: real time 67.7670
FORCOR: cpu time 0.1297: real time 0.1298
OFIELD: cpu time 0.0029: real time 0.0028
FORLOC: cpu time 0.0340: real time 0.0340
FORNL : cpu time 35.1971: real time 35.2573
STRESS: cpu time 67.6527: real time 67.8170
FORCOR: cpu time 0.1288: real time 0.1289
OFIELD: cpu time 0.0026: real time 0.0026
FORNLD: cpu time 513.2607: real time 514.6210
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
-0.00112 1.33265 48.58606 ( -0.00002 0.04049 1.91256)
1.33267 -0.00015 0.00007 ( 0.04049 -0.00002 -0.00000)
48.58601 0.00014 0.00105 ( 1.91256 -0.00000 -0.00002)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.00001 0.01598 0.58272
0.01598 -0.00000 0.00000
0.58272 0.00000 0.00001
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.89995 2.52649 2.66696 -0.00001 -0.00001 ( 0.21286 4.00000)
1.54402 4.46572 7.58140 2.67596 -0.00003 -0.00005 ( 0.21286 4.00000)
12.35220 0.00824 10.10826 2.67922 0.00002 -0.00001 ( 0.21280 4.00000)
12.35220 0.00823 5.05336 2.67913 0.00001 0.00002 ( 0.21280 4.00000)
12.35220 3.57428 2.52649 2.66695 -0.00006 0.00003 ( 0.21286 4.00000)
12.35220 1.79139 7.58140 2.67592 -0.00002 0.00002 ( 0.21286 4.00000)
1.54402 2.68255 10.10826 2.67915 0.00002 0.00003 ( 0.21280 4.00000)
1.54402 2.68255 5.05336 2.67933 0.00002 0.00007 ( 0.21280 4.00000)
1.54402 6.24860 2.52649 2.66691 -0.00001 0.00007 ( 0.21286 4.00000)
1.54402 9.81437 7.58140 2.67598 -0.00008 -0.00010 ( 0.21286 4.00000)
12.35220 5.35688 10.10826 2.67918 0.00003 0.00001 ( 0.21280 4.00000)
12.35220 5.35688 5.05336 2.67929 0.00001 0.00007 ( 0.21280 4.00000)
12.35220 8.92293 2.52649 2.66684 -0.00004 0.00011 ( 0.21286 4.00000)
12.35220 7.14004 7.58140 2.67583 0.00001 -0.00002 ( 0.21286 4.00000)
1.54402 8.03120 10.10826 2.67920 -0.00006 -0.00004 ( 0.21280 4.00000)
1.54402 8.03120 5.05336 2.67921 -0.00005 -0.00004 ( 0.21280 4.00000)
4.63208 0.89995 2.52649 2.66688 0.00002 0.00005 ( 0.21286 4.00000)
4.63208 4.46572 7.58140 2.67591 -0.00002 -0.00003 ( 0.21286 4.00000)
3.08805 0.00824 10.10826 2.67918 0.00002 0.00000 ( 0.21280 4.00000)
3.08805 0.00823 5.05336 2.67934 -0.00007 0.00003 ( 0.21280 4.00000)
3.08805 3.57428 2.52649 2.66684 0.00002 0.00009 ( 0.21286 4.00000)
3.08805 1.79139 7.58140 2.67588 0.00004 -0.00001 ( 0.21286 4.00000)
4.63208 2.68255 10.10826 2.67917 -0.00004 -0.00005 ( 0.21280 4.00000)
4.63208 2.68255 5.05336 2.67918 0.00004 0.00003 ( 0.21280 4.00000)
4.63208 6.24860 2.52649 2.66699 -0.00002 0.00002 ( 0.21286 4.00000)
4.63208 9.81437 7.58140 2.67587 0.00000 -0.00005 ( 0.21286 4.00000)
3.08805 5.35688 10.10826 2.67919 -0.00006 0.00002 ( 0.21280 4.00000)
3.08805 5.35688 5.05336 2.67915 -0.00003 0.00005 ( 0.21280 4.00000)
3.08805 8.92293 2.52649 2.66695 -0.00005 0.00009 ( 0.21286 4.00000)
3.08805 7.14004 7.58140 2.67593 -0.00000 0.00004 ( 0.21286 4.00000)
4.63208 8.03120 10.10826 2.67912 0.00000 0.00004 ( 0.21280 4.00000)
4.63208 8.03120 5.05336 2.67931 -0.00002 -0.00001 ( 0.21280 4.00000)
7.72012 0.89995 2.52649 2.66697 -0.00004 0.00008 ( 0.21286 4.00000)
7.72012 4.46572 7.58140 2.67593 0.00003 -0.00007 ( 0.21286 4.00000)
6.17610 0.00824 10.10826 2.67919 0.00001 -0.00004 ( 0.21280 4.00000)
6.17610 0.00823 5.05336 2.67912 -0.00005 -0.00001 ( 0.21280 4.00000)
6.17610 3.57428 2.52649 2.66687 -0.00004 0.00004 ( 0.21286 4.00000)
6.17610 1.79139 7.58140 2.67595 -0.00007 -0.00003 ( 0.21286 4.00000)
7.72012 2.68255 10.10826 2.67920 -0.00002 0.00002 ( 0.21280 4.00000)
7.72012 2.68255 5.05336 2.67935 -0.00003 0.00008 ( 0.21280 4.00000)
7.72012 6.24860 2.52649 2.66682 -0.00001 0.00007 ( 0.21286 4.00000)
7.72012 9.81437 7.58140 2.67597 0.00000 -0.00001 ( 0.21286 4.00000)
6.17610 5.35688 10.10826 2.67914 0.00002 0.00005 ( 0.21280 4.00000)
6.17610 5.35688 5.05336 2.67931 0.00000 0.00006 ( 0.21280 4.00000)
6.17610 8.92293 2.52649 2.66684 -0.00004 0.00008 ( 0.21286 4.00000)
6.17610 7.14004 7.58140 2.67588 -0.00004 -0.00002 ( 0.21286 4.00000)
7.72012 8.03120 10.10826 2.67920 -0.00009 -0.00004 ( 0.21280 4.00000)
7.72012 8.03120 5.05336 2.67923 -0.00001 -0.00003 ( 0.21280 4.00000)
10.80818 0.89995 2.52649 2.66689 0.00001 0.00005 ( 0.21286 4.00000)
10.80818 4.46572 7.58140 2.67594 -0.00007 -0.00004 ( 0.21286 4.00000)
9.26415 0.00824 10.10826 2.67914 0.00006 0.00001 ( 0.21280 4.00000)
9.26415 0.00823 5.05336 2.67929 -0.00004 0.00004 ( 0.21280 4.00000)
9.26415 3.57428 2.52649 2.66685 -0.00001 0.00004 ( 0.21286 4.00000)
9.26415 1.79139 7.58140 2.67594 0.00002 0.00001 ( 0.21286 4.00000)
10.80818 2.68255 10.10826 2.67914 -0.00007 -0.00006 ( 0.21280 4.00000)
10.80818 2.68255 5.05336 2.67920 -0.00003 -0.00004 ( 0.21280 4.00000)
10.80818 6.24860 2.52649 2.66698 0.00001 0.00004 ( 0.21286 4.00000)
10.80818 9.81437 7.58140 2.67583 -0.00007 -0.00004 ( 0.21286 4.00000)
9.26415 5.35688 10.10826 2.67918 -0.00003 -0.00008 ( 0.21280 4.00000)
9.26415 5.35688 5.05336 2.67914 0.00002 0.00003 ( 0.21280 4.00000)
9.26415 8.92293 2.52649 2.66694 -0.00004 0.00004 ( 0.21286 4.00000)
9.26415 7.14004 7.58140 2.67598 -0.00000 -0.00006 ( 0.21286 4.00000)
10.80818 8.03120 10.10826 2.67912 0.00001 -0.00001 ( 0.21280 4.00000)
10.80818 8.03120 5.05336 2.67932 -0.00006 0.00003 ( 0.21280 4.00000)
1.54402 0.87231 4.42750 -2.69520 0.00010 0.00012 ( -0.08975 4.00000)
1.54402 4.43807 9.48239 -2.69754 -0.00015 0.00000 ( -0.08975 4.00000)
0.00000 10.67730 1.89353 -2.65094 -0.00007 0.00019 ( -0.08959 4.00000)
0.00000 10.67730 6.94841 -2.65129 0.00015 -0.00025 ( -0.08959 4.00000)
0.00000 3.54664 4.42750 -2.69520 0.00012 -0.00011 ( -0.08975 4.00000)
0.00000 1.76375 9.48239 -2.69753 0.00003 0.00005 ( -0.08975 4.00000)
1.54402 2.65432 1.89353 -2.65093 -0.00006 0.00012 ( -0.08959 4.00000)
1.54402 2.65432 6.94841 -2.65130 -0.00002 0.00009 ( -0.08959 4.00000)
1.54402 6.22096 4.42750 -2.69512 -0.00011 0.00018 ( -0.08975 4.00000)
1.54402 9.78672 9.48239 -2.69767 -0.00001 -0.00008 ( -0.08975 4.00000)
0.00000 5.32865 1.89353 -2.65097 -0.00003 -0.00004 ( -0.08959 4.00000)
0.00000 5.32865 6.94841 -2.65136 -0.00013 -0.00002 ( -0.08959 4.00000)
0.00000 8.89529 4.42750 -2.69515 -0.00015 0.00012 ( -0.08975 4.00000)
0.00000 7.11240 9.48239 -2.69751 -0.00005 -0.00015 ( -0.08975 4.00000)
1.54402 8.00297 1.89353 -2.65096 -0.00024 0.00002 ( -0.08959 4.00000)
1.54402 8.00297 6.94841 -2.65125 0.00002 0.00003 ( -0.08959 4.00000)
4.63208 0.87231 4.42750 -2.69503 -0.00010 0.00018 ( -0.08975 4.00000)
4.63208 4.43807 9.48239 -2.69762 0.00009 0.00014 ( -0.08975 4.00000)
3.08805 10.67730 1.89353 -2.65102 -0.00008 0.00004 ( -0.08959 4.00000)
3.08805 10.67730 6.94841 -2.65134 -0.00031 0.00017 ( -0.08959 4.00000)
3.08805 3.54664 4.42750 -2.69506 -0.00017 0.00011 ( -0.08975 4.00000)
3.08805 1.76375 9.48239 -2.69751 -0.00009 0.00003 ( -0.08975 4.00000)
4.63208 2.65432 1.89353 -2.65090 -0.00018 0.00002 ( -0.08959 4.00000)
4.63208 2.65432 6.94841 -2.65125 0.00009 -0.00003 ( -0.08959 4.00000)
4.63208 6.22096 4.42750 -2.69513 0.00006 -0.00011 ( -0.08975 4.00000)
4.63208 9.78672 9.48239 -2.69757 -0.00011 0.00005 ( -0.08975 4.00000)
3.08805 5.32865 1.89353 -2.65107 -0.00022 -0.00002 ( -0.08959 4.00000)
3.08805 5.32865 6.94841 -2.65133 -0.00009 -0.00011 ( -0.08959 4.00000)
3.08805 8.89529 4.42750 -2.69520 0.00003 -0.00012 ( -0.08975 4.00000)
3.08805 7.11240 9.48239 -2.69762 -0.00001 0.00008 ( -0.08975 4.00000)
4.63208 8.00297 1.89353 -2.65094 -0.00006 0.00002 ( -0.08959 4.00000)
4.63208 8.00297 6.94841 -2.65129 -0.00011 -0.00001 ( -0.08959 4.00000)
7.72012 0.87231 4.42750 -2.69513 0.00008 0.00002 ( -0.08975 4.00000)
7.72012 4.43807 9.48239 -2.69754 -0.00008 -0.00003 ( -0.08975 4.00000)
6.17610 10.67730 1.89353 -2.65089 -0.00015 0.00016 ( -0.08959 4.00000)
6.17610 10.67730 6.94841 -2.65132 -0.00001 0.00007 ( -0.08959 4.00000)
6.17610 3.54664 4.42750 -2.69527 0.00015 -0.00009 ( -0.08975 4.00000)
6.17610 1.76375 9.48239 -2.69756 -0.00005 0.00001 ( -0.08975 4.00000)
7.72012 2.65432 1.89353 -2.65097 -0.00005 0.00005 ( -0.08959 4.00000)
7.72012 2.65432 6.94841 -2.65129 -0.00013 0.00001 ( -0.08959 4.00000)
7.72012 6.22096 4.42750 -2.69513 -0.00013 0.00004 ( -0.08975 4.00000)
7.72012 9.78672 9.48239 -2.69759 -0.00002 -0.00006 ( -0.08975 4.00000)
6.17610 5.32865 1.89353 -2.65102 -0.00000 -0.00010 ( -0.08959 4.00000)
6.17610 5.32865 6.94841 -2.65130 -0.00006 0.00005 ( -0.08959 4.00000)
6.17610 8.89529 4.42750 -2.69519 -0.00007 0.00016 ( -0.08975 4.00000)
6.17610 7.11240 9.48239 -2.69753 -0.00007 -0.00010 ( -0.08975 4.00000)
7.72012 8.00297 1.89353 -2.65095 -0.00022 0.00008 ( -0.08959 4.00000)
7.72012 8.00297 6.94841 -2.65124 0.00003 -0.00009 ( -0.08959 4.00000)
10.80818 0.87231 4.42750 -2.69507 -0.00002 0.00013 ( -0.08975 4.00000)
10.80818 4.43807 9.48239 -2.69766 -0.00012 0.00018 ( -0.08975 4.00000)
9.26415 10.67730 1.89353 -2.65103 -0.00005 -0.00000 ( -0.08959 4.00000)
9.26415 10.67730 6.94841 -2.65136 -0.00011 0.00005 ( -0.08959 4.00000)
9.26415 3.54664 4.42750 -2.69510 -0.00022 0.00020 ( -0.08975 4.00000)
9.26415 1.76375 9.48239 -2.69753 -0.00013 0.00001 ( -0.08975 4.00000)
10.80818 2.65432 1.89353 -2.65097 -0.00025 0.00003 ( -0.08959 4.00000)
10.80818 2.65432 6.94841 -2.65120 -0.00005 0.00017 ( -0.08959 4.00000)
10.80818 6.22096 4.42750 -2.69517 0.00001 0.00001 ( -0.08975 4.00000)
10.80818 9.78672 9.48239 -2.69759 -0.00018 0.00002 ( -0.08975 4.00000)
9.26415 5.32865 1.89353 -2.65094 -0.00023 -0.00001 ( -0.08959 4.00000)
9.26415 5.32865 6.94841 -2.65139 0.00004 -0.00008 ( -0.08959 4.00000)
9.26415 8.89529 4.42750 -2.69524 0.00002 0.00000 ( -0.08975 4.00000)
9.26415 7.11240 9.48239 -2.69751 0.00003 0.00006 ( -0.08975 4.00000)
10.80818 8.00297 1.89353 -2.65094 -0.00006 0.00008 ( -0.08959 4.00000)
10.80818 8.00297 6.94841 -2.65121 -0.00015 0.00008 ( -0.08959 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.10011 -0.00522 0.00249
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 2.3185: real time 2.3204
HAMIL1: cpu time 22.6312: real time 22.6898
LRDIAG: cpu time 5.6054: real time 5.6089
LRDIIS: cpu time 73.9366: real time 74.0646
LRDIAG: cpu time 6.5863: real time 6.5908
--------------------------------------------
LOOP: cpu time 111.0779: real time 111.2747
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 = -22.50808245
---------------------------------------------------
free energy TOTEN = -22.50808245 eV
energy without entropy = -22.50808245
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 2.3269: real time 2.3287
HAMIL1: cpu time 23.6396: real time 23.6941
LRDIAG: cpu time 5.9428: real time 5.9463
LRDIIS: cpu time 65.4332: real time 65.5678
LRDIAG: cpu time 6.8096: real time 6.8138
MIXING: cpu time 0.0304: real time 0.0304
--------------------------------------------
LOOP: cpu time 109.0125: real time 109.2140
Broyden mixing:
rms(total) = 0.69708E+00 rms(broyden)= 0.69678E+00
rms(prec ) = 0.82175E+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 = -23.09864938
---------------------------------------------------
free energy TOTEN = -23.09864938 eV
energy without entropy = -23.09864938
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 2.2946: real time 2.2970
HAMIL1: cpu time 23.8139: real time 23.8695
LRDIAG: cpu time 5.9419: real time 5.9461
LRDIIS: cpu time 66.3425: real time 66.4702
LRDIAG: cpu time 5.7810: real time 5.7847
MIXING: cpu time 0.0295: real time 0.0295
--------------------------------------------
LOOP: cpu time 109.0270: real time 109.2238
Broyden mixing:
rms(total) = 0.41121E+00 rms(broyden)= 0.41119E+00
rms(prec ) = 0.47846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3490
2.3490
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.44066246
-V(xc)+E(xc) XCENC = 0.25346800
PAW double counting = 1.98716325 -1.98502546
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.25788017
---------------------------------------------------
free energy TOTEN = -22.44293685 eV
energy without entropy = -22.44293685
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 2.3313: real time 2.3570
HAMIL1: cpu time 23.9552: real time 23.9871
LRDIAG: cpu time 5.9040: real time 5.9097
LRDIIS: cpu time 66.9680: real time 67.1040
LRDIAG: cpu time 5.7825: real time 5.7868
MIXING: cpu time 0.0308: real time 0.0309
--------------------------------------------
LOOP: cpu time 109.7096: real time 109.9540
Broyden mixing:
rms(total) = 0.65221E-01 rms(broyden)= 0.65214E-01
rms(prec ) = 0.73995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1674
1.9377 2.3971
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.32384154
-V(xc)+E(xc) XCENC = 1.41230040
PAW double counting = 10.68589294 -10.67269607
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.45311539
---------------------------------------------------
free energy TOTEN = -22.35145965 eV
energy without entropy = -22.35145965
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 2.2853: real time 2.2874
HAMIL1: cpu time 23.8705: real time 23.8902
LRDIAG: cpu time 5.7305: real time 5.7751
LRDIIS: cpu time 67.5929: real time 67.6967
LRDIAG: cpu time 5.7643: real time 5.8071
MIXING: cpu time 0.0287: real time 0.0288
--------------------------------------------
LOOP: cpu time 110.0708: real time 110.2881
Broyden mixing:
rms(total) = 0.10107E-01 rms(broyden)= 0.10105E-01
rms(prec ) = 0.11183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9983
1.4227 2.4571 2.1150
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41167455
-V(xc)+E(xc) XCENC = 1.54719890
PAW double counting = 10.82784145 -10.81246130
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53799530
---------------------------------------------------
free energy TOTEN = -22.38709080 eV
energy without entropy = -22.38709080
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 2.2772: real time 2.2794
HAMIL1: cpu time 23.8224: real time 23.8737
LRDIAG: cpu time 5.7501: real time 5.7592
LRDIIS: cpu time 69.1304: real time 69.2614
LRDIAG: cpu time 5.7894: real time 5.7932
MIXING: cpu time 0.0301: real time 0.0302
--------------------------------------------
LOOP: cpu time 111.6075: real time 111.8084
Broyden mixing:
rms(total) = 0.36267E-02 rms(broyden)= 0.36261E-02
rms(prec ) = 0.39128E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8945
1.0452 1.6446 2.4441 2.4441
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42310558
-V(xc)+E(xc) XCENC = 1.56446149
PAW double counting = 10.61511418 -10.59969629
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55026866
---------------------------------------------------
free energy TOTEN = -22.39349486 eV
energy without entropy = -22.39349486
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 2.3244: real time 2.3264
HAMIL1: cpu time 23.8209: real time 23.8770
LRDIAG: cpu time 5.9411: real time 5.9447
LRDIIS: cpu time 69.6617: real time 69.7964
LRDIAG: cpu time 5.8540: real time 5.8573
MIXING: cpu time 0.0303: real time 0.0303
--------------------------------------------
LOOP: cpu time 112.4541: real time 112.6573
Broyden mixing:
rms(total) = 0.13435E-02 rms(broyden)= 0.13434E-02
rms(prec ) = 0.15247E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8977
2.7940 2.4225 1.9634 0.9667 1.3418
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42568590
-V(xc)+E(xc) XCENC = 1.56865992
PAW double counting = 10.49006483 -10.47470448
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55396777
---------------------------------------------------
free energy TOTEN = -22.39563340 eV
energy without entropy = -22.39563340
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 2.2695: real time 2.2715
HAMIL1: cpu time 24.0136: real time 24.0709
LRDIAG: cpu time 5.9993: real time 6.0035
LRDIIS: cpu time 70.7495: real time 70.8854
LRDIAG: cpu time 5.8376: real time 5.8418
MIXING: cpu time 0.0187: real time 0.0188
--------------------------------------------
LOOP: cpu time 113.8446: real time 114.0518
Broyden mixing:
rms(total) = 0.14634E-03 rms(broyden)= 0.14618E-03
rms(prec ) = 0.16514E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7612
2.8567 2.4423 1.9574 1.3745 0.9680 0.9680
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42986616
-V(xc)+E(xc) XCENC = 1.57198477
PAW double counting = 10.43975928 -10.42442755
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55424993
---------------------------------------------------
free energy TOTEN = -22.39679958 eV
energy without entropy = -22.39679958
----------------------------------------- Iteration 2( 9) ---------------------------------------
POT+DIJ: cpu time 2.3456: real time 2.3859
HAMIL1: cpu time 24.0341: real time 24.0520
LRDIAG: cpu time 5.9381: real time 5.9424
LRDIIS: cpu time 73.8121: real time 73.9876
LRDIAG: cpu time 5.8076: real time 5.8118
MIXING: cpu time 0.0212: real time 0.0212
--------------------------------------------
LOOP: cpu time 116.8016: real time 117.0472
Broyden mixing:
rms(total) = 0.85064E-04 rms(broyden)= 0.85045E-04
rms(prec ) = 0.91019E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8275
2.8304 2.3251 2.3251 1.8580 0.9642 1.0898 1.3999
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42966312
-V(xc)+E(xc) XCENC = 1.57198766
PAW double counting = 10.43608747 -10.42075529
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55452018
---------------------------------------------------
free energy TOTEN = -22.39686346 eV
energy without entropy = -22.39686346
----------------------------------------- Iteration 2( 10) ---------------------------------------
POT+DIJ: cpu time 2.3574: real time 2.3593
HAMIL1: cpu time 24.1596: real time 24.2160
LRDIAG: cpu time 5.9494: real time 5.9535
LRDIIS: cpu time 77.9441: real time 78.0827
LRDIAG: cpu time 5.7932: real time 5.7973
MIXING: cpu time 0.0196: real time 0.0197
--------------------------------------------
LOOP: cpu time 121.0950: real time 121.3038
Broyden mixing:
rms(total) = 0.26638E-04 rms(broyden)= 0.26634E-04
rms(prec ) = 0.31803E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7779
2.8988 2.5118 2.3197 1.9956 1.0218 1.0218 1.2268 1.2268
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42973684
-V(xc)+E(xc) XCENC = 1.57202926
PAW double counting = 10.43821769 -10.42288146
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55450214
---------------------------------------------------
free energy TOTEN = -22.39687350 eV
energy without entropy = -22.39687350
----------------------------------------- Iteration 2( 11) ---------------------------------------
POT+DIJ: cpu time 2.4649: real time 2.4671
HAMIL1: cpu time 24.1267: real time 24.1834
LRDIAG: cpu time 5.9970: real time 6.0013
LRDIIS: cpu time 81.6270: real time 81.8085
LRDIAG: cpu time 5.8207: real time 5.8252
MIXING: cpu time 0.0440: real time 0.0440
--------------------------------------------
LOOP: cpu time 124.9778: real time 125.2307
Broyden mixing:
rms(total) = 0.10255E-04 rms(broyden)= 0.10250E-04
rms(prec ) = 0.12102E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7424
2.8957 2.5827 2.4137 1.9566 1.5334 1.1975 1.1975 0.9437 0.9606
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42966029
-V(xc)+E(xc) XCENC = 1.57201237
PAW double counting = 10.43790833 -10.42257189
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55457079
---------------------------------------------------
free energy TOTEN = -22.39688227 eV
energy without entropy = -22.39688227
----------------------------------------- Iteration 2( 12) ---------------------------------------
POT+DIJ: cpu time 2.6210: real time 2.6232
HAMIL1: cpu time 24.0937: real time 24.1757
LRDIAG: cpu time 6.0035: real time 6.0084
LRDIIS: cpu time 85.4506: real time 85.7260
LRDIAG: cpu time 5.7988: real time 5.8362
MIXING: cpu time 0.0218: real time 0.0218
--------------------------------------------
LOOP: cpu time 128.8019: real time 129.2512
Broyden mixing:
rms(total) = 0.32997E-05 rms(broyden)= 0.32984E-05
rms(prec ) = 0.36950E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7174
2.9054 2.6248 2.4314 2.0611 1.8909 1.3526 1.0809 0.9872 0.9198 0.9198
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42967621
-V(xc)+E(xc) XCENC = 1.57201661
PAW double counting = 10.43816313 -10.42282668
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55455905
---------------------------------------------------
free energy TOTEN = -22.39688220 eV
energy without entropy = -22.39688220
----------------------------------------- Iteration 2( 13) ---------------------------------------
POT+DIJ: cpu time 2.3493: real time 2.3546
HAMIL1: cpu time 24.2519: real time 24.2904
LRDIAG: cpu time 6.0133: real time 6.0892
LRDIIS: cpu time 89.0759: real time 89.3690
LRDIAG: cpu time 6.1099: real time 6.1213
MIXING: cpu time 0.0349: real time 0.0350
--------------------------------------------
LOOP: cpu time 132.6806: real time 133.1122
Broyden mixing:
rms(total) = 0.15221E-05 rms(broyden)= 0.15214E-05
rms(prec ) = 0.18208E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6721
2.9323 2.6895 2.4273 2.1457 1.9238 1.2815 1.2062 0.9613 1.0336 1.0336
0.7579
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42967644
-V(xc)+E(xc) XCENC = 1.57201747
PAW double counting = 10.43828242 -10.42294594
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55455998
---------------------------------------------------
free energy TOTEN = -22.39688246 eV
energy without entropy = -22.39688246
----------------------------------------- Iteration 2( 14) ---------------------------------------
POT+DIJ: cpu time 2.5809: real time 2.6572
HAMIL1: cpu time 24.6142: real time 24.6501
LRDIAG: cpu time 5.9384: real time 5.9458
LRDIIS: cpu time 90.9308: real time 91.2922
LRDIAG: cpu time 5.8820: real time 5.8920
MIXING: cpu time 0.0351: real time 0.0352
--------------------------------------------
LOOP: cpu time 134.8301: real time 135.3280
Broyden mixing:
rms(total) = 0.47626E-06 rms(broyden)= 0.47585E-06
rms(prec ) = 0.51026E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6206
2.9324 2.7157 2.4286 2.1957 1.9450 1.3103 1.3103 1.0765 1.0765 0.9277
0.8889 0.6397
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42967726
-V(xc)+E(xc) XCENC = 1.57201771
PAW double counting = 10.43829570 -10.42295922
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55455950
---------------------------------------------------
free energy TOTEN = -22.39688257 eV
energy without entropy = -22.39688257
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.001 44.395 0.175
dielectric tensor component 2 : 0.000 7.014 0.024
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0338: real time 0.0338
FORNL : cpu time 35.4517: real time 35.6113
STRESS: cpu time 67.7942: real time 67.9831
FORCOR: cpu time 0.1290: real time 0.1293
OFIELD: cpu time 0.0025: real time 0.0025
FORLOC: cpu time 0.0338: real time 0.0339
FORNL : cpu time 35.3557: real time 35.4619
STRESS: cpu time 67.7042: real time 67.8744
FORCOR: cpu time 0.1289: real time 0.1292
OFIELD: cpu time 0.0024: real time 0.0024
FORNLD: cpu time 512.6671: real time 514.0791
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
-2.22193 0.00072 -0.00008 ( 0.04030 -0.00001 0.00001)
0.00070 0.41656 48.68684 ( -0.00001 0.09227 1.91100)
-0.00011 48.68686 -1.73262 ( 0.00001 1.91100 0.07739)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
-0.02665 0.00001 -0.00000
0.00001 0.00500 0.58393
-0.00000 0.58393 -0.02078
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.89995 2.52649 -0.00006 2.67940 -0.00256 ( 0.21286 4.00000)
1.54402 4.46572 7.58140 -0.00004 2.67030 -0.00266 ( 0.21286 4.00000)
12.35220 0.00824 10.10826 -0.00004 2.68246 0.00215 ( 0.21280 4.00000)
12.35220 0.00823 5.05336 -0.00005 2.68230 0.00282 ( 0.21280 4.00000)
12.35220 3.57428 2.52649 -0.00001 2.67933 -0.00260 ( 0.21286 4.00000)
12.35220 1.79139 7.58140 -0.00000 2.67031 -0.00259 ( 0.21286 4.00000)
1.54402 2.68255 10.10826 -0.00004 2.68242 0.00217 ( 0.21280 4.00000)
1.54402 2.68255 5.05336 -0.00002 2.68226 0.00281 ( 0.21280 4.00000)
1.54402 6.24860 2.52649 -0.00004 2.67945 -0.00244 ( 0.21286 4.00000)
1.54402 9.81437 7.58140 -0.00004 2.67035 -0.00271 ( 0.21286 4.00000)
12.35220 5.35688 10.10826 -0.00003 2.68241 0.00214 ( 0.21280 4.00000)
12.35220 5.35688 5.05336 -0.00004 2.68235 0.00284 ( 0.21280 4.00000)
12.35220 8.92293 2.52649 -0.00010 2.67941 -0.00261 ( 0.21286 4.00000)
12.35220 7.14004 7.58140 -0.00007 2.67033 -0.00266 ( 0.21286 4.00000)
1.54402 8.03120 10.10826 0.00000 2.68243 0.00217 ( 0.21280 4.00000)
1.54402 8.03120 5.05336 0.00006 2.68222 0.00279 ( 0.21280 4.00000)
4.63208 0.89995 2.52649 0.00003 2.67942 -0.00260 ( 0.21286 4.00000)
4.63208 4.46572 7.58140 -0.00001 2.67034 -0.00267 ( 0.21286 4.00000)
3.08805 0.00824 10.10826 0.00007 2.68241 0.00217 ( 0.21280 4.00000)
3.08805 0.00823 5.05336 0.00000 2.68222 0.00278 ( 0.21280 4.00000)
3.08805 3.57428 2.52649 0.00009 2.67941 -0.00252 ( 0.21286 4.00000)
3.08805 1.79139 7.58140 0.00001 2.67039 -0.00262 ( 0.21286 4.00000)
4.63208 2.68255 10.10826 -0.00005 2.68241 0.00211 ( 0.21280 4.00000)
4.63208 2.68255 5.05336 -0.00005 2.68230 0.00281 ( 0.21280 4.00000)
4.63208 6.24860 2.52649 -0.00002 2.67940 -0.00251 ( 0.21286 4.00000)
4.63208 9.81437 7.58140 -0.00007 2.67029 -0.00254 ( 0.21286 4.00000)
3.08805 5.35688 10.10826 0.00010 2.68247 0.00217 ( 0.21280 4.00000)
3.08805 5.35688 5.05336 0.00001 2.68230 0.00279 ( 0.21280 4.00000)
3.08805 8.92293 2.52649 -0.00000 2.67942 -0.00250 ( 0.21286 4.00000)
3.08805 7.14004 7.58140 0.00000 2.67032 -0.00261 ( 0.21286 4.00000)
4.63208 8.03120 10.10826 -0.00005 2.68248 0.00213 ( 0.21280 4.00000)
4.63208 8.03120 5.05336 -0.00003 2.68227 0.00283 ( 0.21280 4.00000)
7.72012 0.89995 2.52649 -0.00004 2.67935 -0.00258 ( 0.21286 4.00000)
7.72012 4.46572 7.58140 -0.00007 2.67033 -0.00261 ( 0.21286 4.00000)
6.17610 0.00824 10.10826 0.00002 2.68245 0.00214 ( 0.21280 4.00000)
6.17610 0.00823 5.05336 0.00006 2.68226 0.00277 ( 0.21280 4.00000)
6.17610 3.57428 2.52649 -0.00008 2.67940 -0.00246 ( 0.21286 4.00000)
6.17610 1.79139 7.58140 -0.00000 2.67032 -0.00262 ( 0.21286 4.00000)
7.72012 2.68255 10.10826 -0.00006 2.68247 0.00218 ( 0.21280 4.00000)
7.72012 2.68255 5.05336 -0.00009 2.68225 0.00279 ( 0.21280 4.00000)
7.72012 6.24860 2.52649 0.00002 2.67942 -0.00252 ( 0.21286 4.00000)
7.72012 9.81437 7.58140 -0.00005 2.67035 -0.00262 ( 0.21286 4.00000)
6.17610 5.35688 10.10826 -0.00005 2.68237 0.00217 ( 0.21280 4.00000)
6.17610 5.35688 5.05336 -0.00003 2.68228 0.00284 ( 0.21280 4.00000)
6.17610 8.92293 2.52649 -0.00004 2.67947 -0.00254 ( 0.21286 4.00000)
6.17610 7.14004 7.58140 -0.00003 2.67031 -0.00270 ( 0.21286 4.00000)
7.72012 8.03120 10.10826 0.00002 2.68245 0.00216 ( 0.21280 4.00000)
7.72012 8.03120 5.05336 -0.00001 2.68225 0.00276 ( 0.21280 4.00000)
10.80818 0.89995 2.52649 -0.00001 2.67939 -0.00250 ( 0.21286 4.00000)
10.80818 4.46572 7.58140 0.00000 2.67035 -0.00266 ( 0.21286 4.00000)
9.26415 0.00824 10.10826 -0.00000 2.68239 0.00216 ( 0.21280 4.00000)
9.26415 0.00823 5.05336 0.00001 2.68226 0.00284 ( 0.21280 4.00000)
9.26415 3.57428 2.52649 -0.00001 2.67940 -0.00250 ( 0.21286 4.00000)
9.26415 1.79139 7.58140 0.00001 2.67037 -0.00263 ( 0.21286 4.00000)
10.80818 2.68255 10.10826 -0.00001 2.68241 0.00215 ( 0.21280 4.00000)
10.80818 2.68255 5.05336 -0.00005 2.68227 0.00282 ( 0.21280 4.00000)
10.80818 6.24860 2.52649 0.00000 2.67946 -0.00251 ( 0.21286 4.00000)
10.80818 9.81437 7.58140 0.00001 2.67031 -0.00258 ( 0.21286 4.00000)
9.26415 5.35688 10.10826 -0.00002 2.68246 0.00216 ( 0.21280 4.00000)
9.26415 5.35688 5.05336 0.00005 2.68231 0.00278 ( 0.21280 4.00000)
9.26415 8.92293 2.52649 -0.00001 2.67946 -0.00252 ( 0.21286 4.00000)
9.26415 7.14004 7.58140 0.00001 2.67034 -0.00264 ( 0.21286 4.00000)
10.80818 8.03120 10.10826 0.00003 2.68246 0.00215 ( 0.21280 4.00000)
10.80818 8.03120 5.05336 -0.00001 2.68224 0.00282 ( 0.21280 4.00000)
1.54402 0.87231 4.42750 -0.00005 -2.70004 -0.00202 ( -0.08975 4.00000)
1.54402 4.43807 9.48239 -0.00011 -2.69797 -0.00106 ( -0.08975 4.00000)
0.00000 10.67730 1.89353 -0.00016 -2.65412 0.00183 ( -0.08959 4.00000)
0.00000 10.67730 6.94841 -0.00007 -2.65378 0.00155 ( -0.08959 4.00000)
0.00000 3.54664 4.42750 -0.00007 -2.70003 -0.00204 ( -0.08975 4.00000)
0.00000 1.76375 9.48239 -0.00005 -2.69796 -0.00115 ( -0.08975 4.00000)
1.54402 2.65432 1.89353 -0.00041 -2.65405 0.00166 ( -0.08959 4.00000)
1.54402 2.65432 6.94841 -0.00010 -2.65380 0.00173 ( -0.08959 4.00000)
1.54402 6.22096 4.42750 -0.00005 -2.70004 -0.00205 ( -0.08975 4.00000)
1.54402 9.78672 9.48239 -0.00003 -2.69792 -0.00113 ( -0.08975 4.00000)
0.00000 5.32865 1.89353 -0.00019 -2.65408 0.00178 ( -0.08959 4.00000)
0.00000 5.32865 6.94841 0.00001 -2.65377 0.00161 ( -0.08959 4.00000)
0.00000 8.89529 4.42750 -0.00010 -2.70003 -0.00202 ( -0.08975 4.00000)
0.00000 7.11240 9.48239 -0.00011 -2.69789 -0.00121 ( -0.08975 4.00000)
1.54402 8.00297 1.89353 -0.00009 -2.65426 0.00170 ( -0.08959 4.00000)
1.54402 8.00297 6.94841 0.00004 -2.65385 0.00159 ( -0.08959 4.00000)
4.63208 0.87231 4.42750 -0.00003 -2.70003 -0.00211 ( -0.08975 4.00000)
4.63208 4.43807 9.48239 -0.00014 -2.69786 -0.00108 ( -0.08975 4.00000)
3.08805 10.67730 1.89353 -0.00011 -2.65412 0.00173 ( -0.08959 4.00000)
3.08805 10.67730 6.94841 -0.00004 -2.65381 0.00167 ( -0.08959 4.00000)
3.08805 3.54664 4.42750 0.00006 -2.70002 -0.00203 ( -0.08975 4.00000)
3.08805 1.76375 9.48239 0.00004 -2.69789 -0.00109 ( -0.08975 4.00000)
4.63208 2.65432 1.89353 -0.00014 -2.65427 0.00191 ( -0.08959 4.00000)
4.63208 2.65432 6.94841 -0.00014 -2.65388 0.00153 ( -0.08959 4.00000)
4.63208 6.22096 4.42750 -0.00004 -2.69994 -0.00197 ( -0.08975 4.00000)
4.63208 9.78672 9.48239 -0.00013 -2.69793 -0.00105 ( -0.08975 4.00000)
3.08805 5.32865 1.89353 0.00012 -2.65422 0.00178 ( -0.08959 4.00000)
3.08805 5.32865 6.94841 0.00005 -2.65380 0.00165 ( -0.08959 4.00000)
3.08805 8.89529 4.42750 0.00002 -2.69996 -0.00205 ( -0.08975 4.00000)
3.08805 7.11240 9.48239 -0.00005 -2.69797 -0.00112 ( -0.08975 4.00000)
4.63208 8.00297 1.89353 -0.00021 -2.65415 0.00187 ( -0.08959 4.00000)
4.63208 8.00297 6.94841 -0.00017 -2.65373 0.00167 ( -0.08959 4.00000)
7.72012 0.87231 4.42750 -0.00015 -2.70004 -0.00207 ( -0.08975 4.00000)
7.72012 4.43807 9.48239 -0.00005 -2.69791 -0.00100 ( -0.08975 4.00000)
6.17610 10.67730 1.89353 -0.00013 -2.65411 0.00176 ( -0.08959 4.00000)
6.17610 10.67730 6.94841 0.00004 -2.65376 0.00181 ( -0.08959 4.00000)
6.17610 3.54664 4.42750 -0.00003 -2.69999 -0.00201 ( -0.08975 4.00000)
6.17610 1.76375 9.48239 0.00006 -2.69795 -0.00118 ( -0.08975 4.00000)
7.72012 2.65432 1.89353 -0.00013 -2.65406 0.00174 ( -0.08959 4.00000)
7.72012 2.65432 6.94841 -0.00005 -2.65376 0.00159 ( -0.08959 4.00000)
7.72012 6.22096 4.42750 -0.00004 -2.70003 -0.00212 ( -0.08975 4.00000)
7.72012 9.78672 9.48239 -0.00009 -2.69793 -0.00106 ( -0.08975 4.00000)
6.17610 5.32865 1.89353 -0.00029 -2.65411 0.00169 ( -0.08959 4.00000)
6.17610 5.32865 6.94841 -0.00003 -2.65378 0.00174 ( -0.08959 4.00000)
6.17610 8.89529 4.42750 -0.00001 -2.70013 -0.00195 ( -0.08975 4.00000)
6.17610 7.11240 9.48239 -0.00010 -2.69789 -0.00124 ( -0.08975 4.00000)
7.72012 8.00297 1.89353 -0.00013 -2.65425 0.00179 ( -0.08959 4.00000)
7.72012 8.00297 6.94841 0.00005 -2.65381 0.00156 ( -0.08959 4.00000)
10.80818 0.87231 4.42750 -0.00003 -2.70007 -0.00206 ( -0.08975 4.00000)
10.80818 4.43807 9.48239 0.00001 -2.69787 -0.00122 ( -0.08975 4.00000)
9.26415 10.67730 1.89353 -0.00017 -2.65414 0.00179 ( -0.08959 4.00000)
9.26415 10.67730 6.94841 -0.00014 -2.65369 0.00161 ( -0.08959 4.00000)
9.26415 3.54664 4.42750 0.00011 -2.69999 -0.00205 ( -0.08975 4.00000)
9.26415 1.76375 9.48239 -0.00005 -2.69791 -0.00105 ( -0.08975 4.00000)
10.80818 2.65432 1.89353 -0.00016 -2.65417 0.00179 ( -0.08959 4.00000)
10.80818 2.65432 6.94841 -0.00008 -2.65380 0.00174 ( -0.08959 4.00000)
10.80818 6.22096 4.42750 0.00000 -2.70002 -0.00189 ( -0.08975 4.00000)
10.80818 9.78672 9.48239 -0.00002 -2.69795 -0.00117 ( -0.08975 4.00000)
9.26415 5.32865 1.89353 -0.00003 -2.65418 0.00174 ( -0.08959 4.00000)
9.26415 5.32865 6.94841 -0.00001 -2.65368 0.00159 ( -0.08959 4.00000)
9.26415 8.89529 4.42750 0.00001 -2.70005 -0.00202 ( -0.08975 4.00000)
9.26415 7.11240 9.48239 -0.00017 -2.69790 -0.00111 ( -0.08975 4.00000)
10.80818 8.00297 1.89353 -0.00012 -2.65406 0.00175 ( -0.08959 4.00000)
10.80818 8.00297 6.94841 -0.00007 -2.65382 0.00180 ( -0.08959 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00530 0.13720 0.00112
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 2.4540: real time 2.4586
HAMIL1: cpu time 22.6917: real time 22.7520
LRDIAG: cpu time 5.7804: real time 5.7876
LRDIIS: cpu time 75.9701: real time 76.1380
LRDIAG: cpu time 6.9434: real time 6.9859
--------------------------------------------
LOOP: cpu time 113.8397: real time 114.1222
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 = -23.41954590
---------------------------------------------------
free energy TOTEN = -23.41954590 eV
energy without entropy = -23.41954590
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 2.3167: real time 2.3198
HAMIL1: cpu time 24.0277: real time 24.0577
LRDIAG: cpu time 5.9061: real time 5.9479
LRDIIS: cpu time 65.6357: real time 65.7517
LRDIAG: cpu time 6.7610: real time 6.8304
MIXING: cpu time 0.0308: real time 0.0308
--------------------------------------------
LOOP: cpu time 109.5217: real time 109.7855
Broyden mixing:
rms(total) = 0.70079E+00 rms(broyden)= 0.70039E+00
rms(prec ) = 0.82266E+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 = -24.14454478
---------------------------------------------------
free energy TOTEN = -24.14454478 eV
energy without entropy = -24.14454478
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 2.4231: real time 2.4251
HAMIL1: cpu time 24.0428: real time 24.1304
LRDIAG: cpu time 5.9479: real time 5.9526
LRDIIS: cpu time 65.9770: real time 66.1699
LRDIAG: cpu time 5.7923: real time 5.7965
MIXING: cpu time 0.0164: real time 0.0165
--------------------------------------------
LOOP: cpu time 109.0351: real time 109.3300
Broyden mixing:
rms(total) = 0.41484E+00 rms(broyden)= 0.41482E+00
rms(prec ) = 0.48110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3721
2.3721
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43526822
-V(xc)+E(xc) XCENC = 0.25515404
PAW double counting = 1.95341354 -1.95103707
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.34416789
---------------------------------------------------
free energy TOTEN = -23.52190559 eV
energy without entropy = -23.52190559
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 2.3165: real time 2.3188
HAMIL1: cpu time 24.0421: real time 24.1246
LRDIAG: cpu time 5.9448: real time 5.9482
LRDIIS: cpu time 67.4012: real time 67.5852
LRDIAG: cpu time 5.7852: real time 5.7889
MIXING: cpu time 0.0171: real time 0.0172
--------------------------------------------
LOOP: cpu time 110.3509: real time 110.6306
Broyden mixing:
rms(total) = 0.62741E-01 rms(broyden)= 0.62737E-01
rms(prec ) = 0.71389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1965
1.9963 2.3966
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33689037
-V(xc)+E(xc) XCENC = 1.44190020
PAW double counting = 10.67531495 -10.66067564
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.55961067
---------------------------------------------------
free energy TOTEN = -23.43996153 eV
energy without entropy = -23.43996153
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 2.3355: real time 2.3381
HAMIL1: cpu time 23.9901: real time 24.0726
LRDIAG: cpu time 5.9451: real time 5.9495
LRDIIS: cpu time 67.3170: real time 67.5576
LRDIAG: cpu time 5.7777: real time 5.7881
MIXING: cpu time 0.0174: real time 0.0174
--------------------------------------------
LOOP: cpu time 110.1998: real time 110.5491
Broyden mixing:
rms(total) = 0.92219E-02 rms(broyden)= 0.92198E-02
rms(prec ) = 0.10219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0001
1.4391 2.4410 2.1201
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41250217
-V(xc)+E(xc) XCENC = 1.56776363
PAW double counting = 10.74638476 -10.72961988
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64499660
---------------------------------------------------
free energy TOTEN = -23.47297025 eV
energy without entropy = -23.47297025
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 2.3216: real time 2.3270
HAMIL1: cpu time 23.7201: real time 23.8221
LRDIAG: cpu time 5.7650: real time 5.7720
LRDIIS: cpu time 69.3312: real time 69.5397
LRDIAG: cpu time 5.7825: real time 5.7863
MIXING: cpu time 0.0191: real time 0.0197
--------------------------------------------
LOOP: cpu time 111.7436: real time 112.1155
Broyden mixing:
rms(total) = 0.37561E-02 rms(broyden)= 0.37553E-02
rms(prec ) = 0.40824E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8967
0.9922 2.4532 2.4532 1.6882
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42244247
-V(xc)+E(xc) XCENC = 1.58189849
PAW double counting = 10.53936518 -10.52260684
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65469667
---------------------------------------------------
free energy TOTEN = -23.47848231 eV
energy without entropy = -23.47848231
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 2.3670: real time 2.3756
HAMIL1: cpu time 23.7682: real time 23.8088
LRDIAG: cpu time 5.9327: real time 5.9423
LRDIIS: cpu time 69.7992: real time 70.0715
LRDIAG: cpu time 5.7089: real time 5.7831
MIXING: cpu time 0.0183: real time 0.0184
--------------------------------------------
LOOP: cpu time 112.3806: real time 112.7947
Broyden mixing:
rms(total) = 0.13079E-02 rms(broyden)= 0.13077E-02
rms(prec ) = 0.15049E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8905
2.7859 2.4181 1.9841 0.9690 1.2951
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42564231
-V(xc)+E(xc) XCENC = 1.58659876
PAW double counting = 10.41755784 -10.40085716
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65839599
---------------------------------------------------
free energy TOTEN = -23.48073887 eV
energy without entropy = -23.48073887
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 2.3180: real time 2.3231
HAMIL1: cpu time 23.8974: real time 23.9885
LRDIAG: cpu time 5.9162: real time 5.9432
LRDIIS: cpu time 71.1163: real time 71.3819
LRDIAG: cpu time 5.7898: real time 5.7995
MIXING: cpu time 0.0191: real time 0.0191
--------------------------------------------
LOOP: cpu time 113.8735: real time 114.2803
Broyden mixing:
rms(total) = 0.18657E-03 rms(broyden)= 0.18639E-03
rms(prec ) = 0.21395E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7857
2.8703 2.4533 1.9322 1.3843 1.0371 1.0371
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42998669
-V(xc)+E(xc) XCENC = 1.58991458
PAW double counting = 10.37018935 -10.35351554
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65844565
---------------------------------------------------
free energy TOTEN = -23.48184396 eV
energy without entropy = -23.48184396
----------------------------------------- Iteration 3( 9) ---------------------------------------
POT+DIJ: cpu time 2.3300: real time 2.3341
HAMIL1: cpu time 23.9127: real time 24.0238
LRDIAG: cpu time 5.9479: real time 5.9541
LRDIIS: cpu time 73.6407: real time 73.9146
LRDIAG: cpu time 5.8129: real time 5.8202
MIXING: cpu time 0.0298: real time 0.0299
--------------------------------------------
LOOP: cpu time 116.5435: real time 116.9523
Broyden mixing:
rms(total) = 0.94648E-04 rms(broyden)= 0.94629E-04
rms(prec ) = 0.10286E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8058
2.8543 2.3969 2.2347 1.8501 1.2825 1.0758 0.9466
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42965605
-V(xc)+E(xc) XCENC = 1.58990605
PAW double counting = 10.36654366 -10.34986782
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65884957
---------------------------------------------------
free energy TOTEN = -23.48192373 eV
energy without entropy = -23.48192373
----------------------------------------- Iteration 3( 10) ---------------------------------------
POT+DIJ: cpu time 2.3774: real time 2.3811
HAMIL1: cpu time 23.9643: real time 24.0774
LRDIAG: cpu time 5.9276: real time 5.9362
LRDIIS: cpu time 77.1798: real time 77.5039
LRDIAG: cpu time 5.7823: real time 5.7916
MIXING: cpu time 0.0233: real time 0.0233
--------------------------------------------
LOOP: cpu time 120.1981: real time 120.6650
Broyden mixing:
rms(total) = 0.27687E-04 rms(broyden)= 0.27679E-04
rms(prec ) = 0.32612E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8058
2.9537 2.5433 2.3524 2.0310 1.2941 1.2941 0.9891 0.9891
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42979635
-V(xc)+E(xc) XCENC = 1.58996181
PAW double counting = 10.36952508 -10.35284567
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65877592
---------------------------------------------------
free energy TOTEN = -23.48193105 eV
energy without entropy = -23.48193105
----------------------------------------- Iteration 3( 11) ---------------------------------------
POT+DIJ: cpu time 2.3576: real time 2.3610
HAMIL1: cpu time 24.2484: real time 24.3406
LRDIAG: cpu time 5.9483: real time 5.9535
LRDIIS: cpu time 80.4025: real time 80.6120
LRDIAG: cpu time 5.7944: real time 5.7989
MIXING: cpu time 0.0207: real time 0.0207
--------------------------------------------
LOOP: cpu time 123.6141: real time 123.9340
Broyden mixing:
rms(total) = 0.16554E-04 rms(broyden)= 0.16552E-04
rms(prec ) = 0.20311E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7165
2.9414 2.6565 2.4249 1.9801 1.3696 1.2790 1.0547 0.9793 0.7631
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42972028
-V(xc)+E(xc) XCENC = 1.58994829
PAW double counting = 10.36996060 -10.35328009
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65884729
---------------------------------------------------
free energy TOTEN = -23.48193877 eV
energy without entropy = -23.48193877
----------------------------------------- Iteration 3( 12) ---------------------------------------
POT+DIJ: cpu time 2.3484: real time 2.3541
HAMIL1: cpu time 24.1152: real time 24.2390
LRDIAG: cpu time 5.9695: real time 5.9740
LRDIIS: cpu time 85.1787: real time 85.4549
LRDIAG: cpu time 5.7826: real time 5.7872
MIXING: cpu time 0.0216: real time 0.0216
--------------------------------------------
LOOP: cpu time 128.2478: real time 128.6667
Broyden mixing:
rms(total) = 0.44697E-05 rms(broyden)= 0.44687E-05
rms(prec ) = 0.52015E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7253
2.9721 2.6594 2.4595 2.0726 1.8429 1.3336 0.9842 0.9842 0.9723 0.9723
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42974283
-V(xc)+E(xc) XCENC = 1.58995127
PAW double counting = 10.37019116 -10.35351076
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65882625
---------------------------------------------------
free energy TOTEN = -23.48193742 eV
energy without entropy = -23.48193742
----------------------------------------- Iteration 3( 13) ---------------------------------------
POT+DIJ: cpu time 2.3176: real time 2.3201
HAMIL1: cpu time 23.9652: real time 24.0461
LRDIAG: cpu time 5.9508: real time 5.9548
LRDIIS: cpu time 88.4905: real time 88.7563
LRDIAG: cpu time 5.7782: real time 5.7819
MIXING: cpu time 0.0372: real time 0.0372
--------------------------------------------
LOOP: cpu time 131.3724: real time 131.7328
Broyden mixing:
rms(total) = 0.28675E-05 rms(broyden)= 0.28673E-05
rms(prec ) = 0.35619E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6970
3.0284 2.7436 2.4236 2.2907 1.9363 1.2507 1.2507 1.0238 0.9943 0.9943
0.7301
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42975084
-V(xc)+E(xc) XCENC = 1.58995451
PAW double counting = 10.37032844 -10.35364811
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65882168
---------------------------------------------------
free energy TOTEN = -23.48193768 eV
energy without entropy = -23.48193768
----------------------------------------- Iteration 3( 14) ---------------------------------------
POT+DIJ: cpu time 2.3675: real time 2.3690
HAMIL1: cpu time 23.6978: real time 23.7782
LRDIAG: cpu time 5.6969: real time 5.7003
LRDIIS: cpu time 91.2391: real time 91.4390
LRDIAG: cpu time 5.7404: real time 5.8072
MIXING: cpu time 0.0386: real time 0.0386
--------------------------------------------
LOOP: cpu time 133.6235: real time 133.9788
Broyden mixing:
rms(total) = 0.61506E-06 rms(broyden)= 0.61386E-06
rms(prec ) = 0.67823E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6374
3.0217 2.7606 2.4088 2.3156 1.9490 1.2984 1.2769 1.0429 1.0429 0.9582
0.7866 0.7866
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42975124
-V(xc)+E(xc) XCENC = 1.58995370
PAW double counting = 10.37033803 -10.35365775
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65882032
---------------------------------------------------
free energy TOTEN = -23.48193758 eV
energy without entropy = -23.48193758
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.000 0.175 46.562
dielectric tensor component 3 : -0.000 0.024 7.307
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0317: real time 0.0317
FORNL : cpu time 34.0166: real time 34.1004
STRESS: cpu time 67.4190: real time 67.6012
FORCOR: cpu time 0.1288: real time 0.1289
OFIELD: cpu time 0.0024: real time 0.0024
FORLOC: cpu time 0.0337: real time 0.0337
FORNL : cpu time 35.0537: real time 35.1377
STRESS: cpu time 67.4727: real time 67.7292
FORCOR: cpu time 0.1287: real time 0.1289
OFIELD: cpu time 0.0025: real time 0.0025
FORNLD: cpu time 508.6026: real time 510.1185
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
43.49882 0.00108 -0.00135 ( 1.94817 -0.00000 -0.00001)
0.00103 43.52105 1.59187 ( -0.00000 1.94606 0.04808)
-0.00134 1.59182-81.69620 ( -0.00001 0.04808 -3.82452)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.52171 0.00001 -0.00002
0.00001 0.52197 0.01909
-0.00002 0.01909 -0.97983
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.89995 2.52649 0.00001 -0.00407 2.63064 ( 0.21286 4.00000)
1.54402 4.46572 7.58140 -0.00004 -0.00387 2.63069 ( 0.21286 4.00000)
12.35220 0.00824 10.10826 -0.00007 -0.00102 2.90987 ( 0.21280 4.00000)
12.35220 0.00823 5.05336 0.00006 -0.00035 2.90994 ( 0.21280 4.00000)
12.35220 3.57428 2.52649 0.00013 -0.00400 2.63076 ( 0.21286 4.00000)
12.35220 1.79139 7.58140 0.00003 -0.00384 2.63078 ( 0.21286 4.00000)
1.54402 2.68255 10.10826 -0.00009 -0.00085 2.90998 ( 0.21280 4.00000)
1.54402 2.68255 5.05336 -0.00010 -0.00029 2.90991 ( 0.21280 4.00000)
1.54402 6.24860 2.52649 0.00002 -0.00409 2.63051 ( 0.21286 4.00000)
1.54402 9.81437 7.58140 -0.00000 -0.00383 2.63069 ( 0.21286 4.00000)
12.35220 5.35688 10.10826 0.00007 -0.00100 2.90992 ( 0.21280 4.00000)
12.35220 5.35688 5.05336 0.00003 -0.00035 2.90985 ( 0.21280 4.00000)
12.35220 8.92293 2.52649 0.00004 -0.00402 2.63070 ( 0.21286 4.00000)
12.35220 7.14004 7.58140 -0.00004 -0.00380 2.63085 ( 0.21286 4.00000)
1.54402 8.03120 10.10826 -0.00003 -0.00088 2.90983 ( 0.21280 4.00000)
1.54402 8.03120 5.05336 -0.00001 -0.00027 2.90993 ( 0.21280 4.00000)
4.63208 0.89995 2.52649 0.00002 -0.00399 2.63058 ( 0.21286 4.00000)
4.63208 4.46572 7.58140 0.00006 -0.00379 2.63075 ( 0.21286 4.00000)
3.08805 0.00824 10.10826 -0.00005 -0.00099 2.90988 ( 0.21280 4.00000)
3.08805 0.00823 5.05336 -0.00000 -0.00040 2.90990 ( 0.21280 4.00000)
3.08805 3.57428 2.52649 0.00007 -0.00396 2.63067 ( 0.21286 4.00000)
3.08805 1.79139 7.58140 -0.00010 -0.00382 2.63062 ( 0.21286 4.00000)
4.63208 2.68255 10.10826 0.00011 -0.00090 2.90995 ( 0.21280 4.00000)
4.63208 2.68255 5.05336 0.00000 -0.00018 2.90989 ( 0.21280 4.00000)
4.63208 6.24860 2.52649 -0.00002 -0.00401 2.63069 ( 0.21286 4.00000)
4.63208 9.81437 7.58140 0.00011 -0.00383 2.63075 ( 0.21286 4.00000)
3.08805 5.35688 10.10826 0.00010 -0.00099 2.90986 ( 0.21280 4.00000)
3.08805 5.35688 5.05336 0.00013 -0.00030 2.90989 ( 0.21280 4.00000)
3.08805 8.92293 2.52649 -0.00009 -0.00403 2.63055 ( 0.21286 4.00000)
3.08805 7.14004 7.58140 0.00000 -0.00388 2.63069 ( 0.21286 4.00000)
4.63208 8.03120 10.10826 0.00004 -0.00094 2.90985 ( 0.21280 4.00000)
4.63208 8.03120 5.05336 -0.00002 -0.00030 2.90991 ( 0.21280 4.00000)
7.72012 0.89995 2.52649 0.00005 -0.00410 2.63067 ( 0.21286 4.00000)
7.72012 4.46572 7.58140 -0.00007 -0.00389 2.63064 ( 0.21286 4.00000)
6.17610 0.00824 10.10826 -0.00007 -0.00103 2.90982 ( 0.21280 4.00000)
6.17610 0.00823 5.05336 0.00008 -0.00034 2.90991 ( 0.21280 4.00000)
6.17610 3.57428 2.52649 -0.00000 -0.00394 2.63079 ( 0.21286 4.00000)
6.17610 1.79139 7.58140 -0.00014 -0.00388 2.63060 ( 0.21286 4.00000)
7.72012 2.68255 10.10826 -0.00001 -0.00090 2.90989 ( 0.21280 4.00000)
7.72012 2.68255 5.05336 0.00000 -0.00028 2.90984 ( 0.21280 4.00000)
7.72012 6.24860 2.52649 -0.00005 -0.00404 2.63057 ( 0.21286 4.00000)
7.72012 9.81437 7.58140 -0.00006 -0.00382 2.63069 ( 0.21286 4.00000)
6.17610 5.35688 10.10826 -0.00006 -0.00096 2.90998 ( 0.21280 4.00000)
6.17610 5.35688 5.05336 -0.00007 -0.00038 2.90988 ( 0.21280 4.00000)
6.17610 8.92293 2.52649 0.00002 -0.00406 2.63065 ( 0.21286 4.00000)
6.17610 7.14004 7.58140 -0.00008 -0.00384 2.63078 ( 0.21286 4.00000)
7.72012 8.03120 10.10826 -0.00005 -0.00096 2.90983 ( 0.21280 4.00000)
7.72012 8.03120 5.05336 -0.00001 -0.00030 2.90988 ( 0.21280 4.00000)
10.80818 0.89995 2.52649 -0.00002 -0.00401 2.63060 ( 0.21286 4.00000)
10.80818 4.46572 7.58140 -0.00004 -0.00381 2.63063 ( 0.21286 4.00000)
9.26415 0.00824 10.10826 0.00000 -0.00100 2.90998 ( 0.21280 4.00000)
9.26415 0.00823 5.05336 -0.00005 -0.00035 2.90994 ( 0.21280 4.00000)
9.26415 3.57428 2.52649 0.00009 -0.00399 2.63066 ( 0.21286 4.00000)
9.26415 1.79139 7.58140 -0.00000 -0.00388 2.63064 ( 0.21286 4.00000)
10.80818 2.68255 10.10826 0.00012 -0.00086 2.90986 ( 0.21280 4.00000)
10.80818 2.68255 5.05336 0.00007 -0.00024 2.90986 ( 0.21280 4.00000)
10.80818 6.24860 2.52649 -0.00004 -0.00398 2.63068 ( 0.21286 4.00000)
10.80818 9.81437 7.58140 -0.00002 -0.00380 2.63072 ( 0.21286 4.00000)
9.26415 5.35688 10.10826 0.00019 -0.00097 2.90984 ( 0.21280 4.00000)
9.26415 5.35688 5.05336 0.00007 -0.00023 2.90988 ( 0.21280 4.00000)
9.26415 8.92293 2.52649 -0.00001 -0.00401 2.63059 ( 0.21286 4.00000)
9.26415 7.14004 7.58140 0.00004 -0.00387 2.63076 ( 0.21286 4.00000)
10.80818 8.03120 10.10826 0.00003 -0.00094 2.90989 ( 0.21280 4.00000)
10.80818 8.03120 5.05336 -0.00000 -0.00036 2.90987 ( 0.21280 4.00000)
1.54402 0.87231 4.42750 -0.00018 -0.00415 -2.73296 ( -0.08975 4.00000)
1.54402 4.43807 9.48239 -0.00005 -0.00392 -2.73291 ( -0.08975 4.00000)
0.00000 10.67730 1.89353 0.00003 0.00867 -2.80428 ( -0.08959 4.00000)
0.00000 10.67730 6.94841 -0.00006 0.00837 -2.80405 ( -0.08959 4.00000)
0.00000 3.54664 4.42750 0.00015 -0.00411 -2.73314 ( -0.08975 4.00000)
0.00000 1.76375 9.48239 0.00007 -0.00373 -2.73301 ( -0.08975 4.00000)
1.54402 2.65432 1.89353 -0.00012 0.00902 -2.80408 ( -0.08959 4.00000)
1.54402 2.65432 6.94841 -0.00001 0.00829 -2.80416 ( -0.08959 4.00000)
1.54402 6.22096 4.42750 0.00011 -0.00416 -2.73314 ( -0.08975 4.00000)
1.54402 9.78672 9.48239 -0.00001 -0.00392 -2.73324 ( -0.08975 4.00000)
0.00000 5.32865 1.89353 0.00009 0.00889 -2.80393 ( -0.08959 4.00000)
0.00000 5.32865 6.94841 0.00015 0.00821 -2.80385 ( -0.08959 4.00000)
0.00000 8.89529 4.42750 0.00023 -0.00399 -2.73303 ( -0.08975 4.00000)
0.00000 7.11240 9.48239 0.00008 -0.00373 -2.73319 ( -0.08975 4.00000)
1.54402 8.00297 1.89353 -0.00000 0.00892 -2.80436 ( -0.08959 4.00000)
1.54402 8.00297 6.94841 0.00006 0.00822 -2.80416 ( -0.08959 4.00000)
4.63208 0.87231 4.42750 -0.00003 -0.00416 -2.73309 ( -0.08975 4.00000)
4.63208 4.43807 9.48239 -0.00002 -0.00397 -2.73316 ( -0.08975 4.00000)
3.08805 10.67730 1.89353 0.00003 0.00885 -2.80417 ( -0.08959 4.00000)
3.08805 10.67730 6.94841 -0.00005 0.00820 -2.80392 ( -0.08959 4.00000)
3.08805 3.54664 4.42750 0.00006 -0.00410 -2.73304 ( -0.08975 4.00000)
3.08805 1.76375 9.48239 0.00001 -0.00382 -2.73311 ( -0.08975 4.00000)
4.63208 2.65432 1.89353 0.00007 0.00878 -2.80392 ( -0.08959 4.00000)
4.63208 2.65432 6.94841 0.00022 0.00830 -2.80424 ( -0.08959 4.00000)
4.63208 6.22096 4.42750 -0.00011 -0.00409 -2.73295 ( -0.08975 4.00000)
4.63208 9.78672 9.48239 0.00014 -0.00371 -2.73312 ( -0.08975 4.00000)
3.08805 5.32865 1.89353 0.00019 0.00873 -2.80429 ( -0.08959 4.00000)
3.08805 5.32865 6.94841 0.00021 0.00835 -2.80387 ( -0.08959 4.00000)
3.08805 8.89529 4.42750 -0.00003 -0.00405 -2.73307 ( -0.08975 4.00000)
3.08805 7.11240 9.48239 0.00006 -0.00376 -2.73306 ( -0.08975 4.00000)
4.63208 8.00297 1.89353 0.00010 0.00896 -2.80394 ( -0.08959 4.00000)
4.63208 8.00297 6.94841 0.00010 0.00835 -2.80425 ( -0.08959 4.00000)
7.72012 0.87231 4.42750 -0.00007 -0.00413 -2.73307 ( -0.08975 4.00000)
7.72012 4.43807 9.48239 -0.00003 -0.00398 -2.73302 ( -0.08975 4.00000)
6.17610 10.67730 1.89353 0.00007 0.00871 -2.80417 ( -0.08959 4.00000)
6.17610 10.67730 6.94841 0.00004 0.00821 -2.80405 ( -0.08959 4.00000)
6.17610 3.54664 4.42750 0.00003 -0.00408 -2.73302 ( -0.08975 4.00000)
6.17610 1.76375 9.48239 -0.00010 -0.00381 -2.73301 ( -0.08975 4.00000)
7.72012 2.65432 1.89353 0.00004 0.00898 -2.80415 ( -0.08959 4.00000)
7.72012 2.65432 6.94841 0.00023 0.00840 -2.80420 ( -0.08959 4.00000)
7.72012 6.22096 4.42750 0.00010 -0.00417 -2.73328 ( -0.08975 4.00000)
7.72012 9.78672 9.48239 0.00002 -0.00392 -2.73313 ( -0.08975 4.00000)
6.17610 5.32865 1.89353 0.00000 0.00889 -2.80390 ( -0.08959 4.00000)
6.17610 5.32865 6.94841 -0.00018 0.00813 -2.80391 ( -0.08959 4.00000)
6.17610 8.89529 4.42750 0.00022 -0.00408 -2.73301 ( -0.08975 4.00000)
6.17610 7.11240 9.48239 0.00002 -0.00370 -2.73325 ( -0.08975 4.00000)
7.72012 8.00297 1.89353 -0.00011 0.00872 -2.80443 ( -0.08959 4.00000)
7.72012 8.00297 6.94841 0.00007 0.00826 -2.80405 ( -0.08959 4.00000)
10.80818 0.87231 4.42750 -0.00011 -0.00414 -2.73330 ( -0.08975 4.00000)
10.80818 4.43807 9.48239 -0.00020 -0.00389 -2.73314 ( -0.08975 4.00000)
9.26415 10.67730 1.89353 -0.00000 0.00885 -2.80417 ( -0.08959 4.00000)
9.26415 10.67730 6.94841 -0.00007 0.00831 -2.80411 ( -0.08959 4.00000)
9.26415 3.54664 4.42750 0.00004 -0.00412 -2.73296 ( -0.08975 4.00000)
9.26415 1.76375 9.48239 0.00005 -0.00380 -2.73311 ( -0.08975 4.00000)
10.80818 2.65432 1.89353 0.00011 0.00890 -2.80410 ( -0.08959 4.00000)
10.80818 2.65432 6.94841 0.00025 0.00810 -2.80412 ( -0.08959 4.00000)
10.80818 6.22096 4.42750 -0.00012 -0.00419 -2.73280 ( -0.08975 4.00000)
10.80818 9.78672 9.48239 -0.00002 -0.00376 -2.73317 ( -0.08975 4.00000)
9.26415 5.32865 1.89353 0.00030 0.00878 -2.80414 ( -0.08959 4.00000)
9.26415 5.32865 6.94841 0.00006 0.00849 -2.80400 ( -0.08959 4.00000)
9.26415 8.89529 4.42750 -0.00002 -0.00408 -2.73298 ( -0.08975 4.00000)
9.26415 7.11240 9.48239 0.00015 -0.00377 -2.73300 ( -0.08975 4.00000)
10.80818 8.00297 1.89353 0.00001 0.00897 -2.80381 ( -0.08959 4.00000)
10.80818 8.00297 6.94841 0.00013 0.00810 -2.80406 ( -0.08959 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00262 0.00107 0.10881
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.010335 0.000078 -0.000046
0.000084 7.013598 0.023664
-0.000041 0.023683 7.307236
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.010335 0.000078 -0.000046
0.000084 7.013598 0.023664
-0.000041 0.023683 7.307236
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00112 -0.00015 0.00105 1.33267 0.00014 48.58606
y -2.22193 0.41656 -1.73262 0.00070 48.68686 -0.00008
z 43.49882 43.52105 -81.69620 0.00103 1.59182 -0.00135
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00001 -0.00000 0.00001 0.01598 0.00000 0.58272
y -0.02665 0.00500 -0.02078 0.00001 0.58393 -0.00000
z 0.52171 0.52197 -0.97983 0.00001 0.01909 -0.00002
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 2.66617 0.00003 -0.00003
2 -0.00002 2.67833 -0.00256
3 -0.00001 -0.00408 2.62979
ion 2
1 2.67518 0.00001 -0.00007
2 -0.00000 2.66922 -0.00267
3 -0.00006 -0.00388 2.62984
ion 3
1 2.67843 0.00006 -0.00003
2 0.00000 2.68139 0.00214
3 -0.00009 -0.00103 2.90902
ion 4
1 2.67835 0.00005 -0.00000
2 -0.00001 2.68122 0.00281
3 0.00004 -0.00036 2.90909
ion 5
1 2.66616 -0.00002 0.00001
2 0.00003 2.67826 -0.00261
3 0.00011 -0.00401 2.62991
ion 6
1 2.67514 0.00002 0.00000
2 0.00004 2.66924 -0.00260
3 0.00000 -0.00385 2.62993
ion 7
1 2.67837 0.00006 0.00001
2 -0.00000 2.68134 0.00216
3 -0.00011 -0.00086 2.90913
ion 8
1 2.67855 0.00006 0.00005
2 0.00002 2.68118 0.00280
3 -0.00012 -0.00030 2.90906
ion 9
1 2.66612 0.00003 0.00005
2 -0.00000 2.67837 -0.00245
3 -0.00000 -0.00410 2.62966
ion 10
1 2.67519 -0.00004 -0.00012
2 0.00001 2.66928 -0.00272
3 -0.00002 -0.00384 2.62984
ion 11
1 2.67840 0.00007 -0.00001
2 0.00001 2.68134 0.00213
3 0.00005 -0.00101 2.90907
ion 12
1 2.67851 0.00006 0.00005
2 0.00000 2.68128 0.00284
3 0.00001 -0.00036 2.90900
ion 13
1 2.66605 -0.00000 0.00009
2 -0.00006 2.67834 -0.00262
3 0.00002 -0.00403 2.62985
ion 14
1 2.67505 0.00005 -0.00004
2 -0.00003 2.66926 -0.00267
3 -0.00006 -0.00381 2.63000
ion 15
1 2.67842 -0.00002 -0.00006
2 0.00004 2.68135 0.00216
3 -0.00005 -0.00089 2.90898
ion 16
1 2.67843 -0.00001 -0.00006
2 0.00010 2.68114 0.00278
3 -0.00003 -0.00028 2.90908
ion 17
1 2.66609 0.00006 0.00003
2 0.00007 2.67834 -0.00261
3 -0.00000 -0.00400 2.62973
ion 18
1 2.67513 0.00002 -0.00005
2 0.00003 2.66927 -0.00268
3 0.00004 -0.00380 2.62990
ion 19
1 2.67840 0.00006 -0.00002
2 0.00011 2.68134 0.00216
3 -0.00007 -0.00100 2.90903
ion 20
1 2.67856 -0.00003 0.00001
2 0.00004 2.68115 0.00277
3 -0.00002 -0.00041 2.90905
ion 21
1 2.66606 0.00006 0.00007
2 0.00013 2.67834 -0.00253
3 0.00005 -0.00397 2.62982
ion 22
1 2.67509 0.00008 -0.00003
2 0.00005 2.66932 -0.00263
3 -0.00012 -0.00383 2.62977
ion 23
1 2.67839 -0.00000 -0.00007
2 -0.00001 2.68134 0.00210
3 0.00009 -0.00090 2.90910
ion 24
1 2.67840 0.00008 0.00002
2 -0.00001 2.68123 0.00280
3 -0.00002 -0.00019 2.90904
ion 25
1 2.66621 0.00002 -0.00000
2 0.00002 2.67833 -0.00252
3 -0.00004 -0.00401 2.62984
ion 26
1 2.67509 0.00005 -0.00007
2 -0.00002 2.66921 -0.00255
3 0.00009 -0.00384 2.62990
ion 27
1 2.67840 -0.00002 0.00000
2 0.00014 2.68140 0.00216
3 0.00008 -0.00100 2.90901
ion 28
1 2.67837 0.00001 0.00003
2 0.00005 2.68123 0.00278
3 0.00011 -0.00031 2.90904
ion 29
1 2.66617 -0.00001 0.00007
2 0.00004 2.67834 -0.00251
3 -0.00011 -0.00404 2.62970
ion 30
1 2.67514 0.00004 0.00002
2 0.00004 2.66925 -0.00262
3 -0.00002 -0.00388 2.62984
ion 31
1 2.67834 0.00004 0.00002
2 -0.00001 2.68141 0.00212
3 0.00002 -0.00095 2.90900
ion 32
1 2.67853 0.00002 -0.00003
2 0.00002 2.68120 0.00282
3 -0.00004 -0.00031 2.90906
ion 33
1 2.66618 -0.00000 0.00006
2 0.00000 2.67828 -0.00258
3 0.00003 -0.00411 2.62982
ion 34
1 2.67515 0.00007 -0.00009
2 -0.00002 2.66925 -0.00262
3 -0.00009 -0.00390 2.62979
ion 35
1 2.67841 0.00005 -0.00006
2 0.00006 2.68138 0.00214
3 -0.00010 -0.00104 2.90897
ion 36
1 2.67834 -0.00001 -0.00003
2 0.00011 2.68119 0.00276
3 0.00006 -0.00035 2.90906
ion 37
1 2.66609 -0.00000 0.00002
2 -0.00004 2.67832 -0.00247
3 -0.00003 -0.00394 2.62994
ion 38
1 2.67517 -0.00003 -0.00004
2 0.00004 2.66925 -0.00262
3 -0.00016 -0.00389 2.62975
ion 39
1 2.67841 0.00002 0.00000
2 -0.00002 2.68140 0.00217
3 -0.00003 -0.00091 2.90904
ion 40
1 2.67857 0.00001 0.00006
2 -0.00005 2.68118 0.00278
3 -0.00002 -0.00029 2.90899
ion 41
1 2.66604 0.00003 0.00005
2 0.00006 2.67834 -0.00253
3 -0.00007 -0.00405 2.62972
ion 42
1 2.67518 0.00004 -0.00003
2 -0.00001 2.66928 -0.00263
3 -0.00009 -0.00383 2.62984
ion 43
1 2.67836 0.00006 0.00003
2 -0.00000 2.68130 0.00216
3 -0.00008 -0.00097 2.90913
ion 44
1 2.67852 0.00004 0.00004
2 0.00001 2.68121 0.00283
3 -0.00009 -0.00039 2.90903
ion 45
1 2.66606 0.00000 0.00006
2 0.00000 2.67839 -0.00255
3 0.00000 -0.00407 2.62980
ion 46
1 2.67510 0.00000 -0.00004
2 0.00001 2.66924 -0.00271
3 -0.00010 -0.00385 2.62993
ion 47
1 2.67842 -0.00005 -0.00006
2 0.00007 2.68138 0.00215
3 -0.00007 -0.00097 2.90898
ion 48
1 2.67844 0.00003 -0.00004
2 0.00004 2.68118 0.00275
3 -0.00003 -0.00030 2.90903
ion 49
1 2.66611 0.00005 0.00003
2 0.00003 2.67832 -0.00251
3 -0.00004 -0.00401 2.62975
ion 50
1 2.67516 -0.00003 -0.00006
2 0.00005 2.66928 -0.00267
3 -0.00006 -0.00381 2.62978
ion 51
1 2.67836 0.00011 -0.00001
2 0.00004 2.68132 0.00215
3 -0.00002 -0.00101 2.90913
ion 52
1 2.67851 0.00000 0.00002
2 0.00006 2.68119 0.00283
3 -0.00007 -0.00036 2.90909
ion 53
1 2.66607 0.00003 0.00002
2 0.00003 2.67833 -0.00251
3 0.00007 -0.00400 2.62981
ion 54
1 2.67516 0.00006 -0.00001
2 0.00005 2.66930 -0.00264
3 -0.00002 -0.00389 2.62979
ion 55
1 2.67836 -0.00003 -0.00008
2 0.00003 2.68134 0.00214
3 0.00010 -0.00087 2.90901
ion 56
1 2.67842 0.00001 -0.00006
2 -0.00001 2.68119 0.00282
3 0.00005 -0.00025 2.90901
ion 57
1 2.66619 0.00005 0.00002
2 0.00004 2.67839 -0.00252
3 -0.00006 -0.00399 2.62983
ion 58
1 2.67505 -0.00003 -0.00006
2 0.00005 2.66924 -0.00259
3 -0.00004 -0.00380 2.62987
ion 59
1 2.67839 0.00001 -0.00010
2 0.00003 2.68139 0.00215
3 0.00017 -0.00098 2.90899
ion 60
1 2.67836 0.00006 0.00001
2 0.00009 2.68123 0.00277
3 0.00005 -0.00023 2.90903
ion 61
1 2.66616 -0.00000 0.00002
2 0.00003 2.67839 -0.00253
3 -0.00003 -0.00402 2.62974
ion 62
1 2.67520 0.00004 -0.00008
2 0.00005 2.66927 -0.00265
3 0.00002 -0.00388 2.62991
ion 63
1 2.67833 0.00005 -0.00003
2 0.00007 2.68139 0.00214
3 0.00000 -0.00095 2.90904
ion 64
1 2.67854 -0.00002 0.00001
2 0.00003 2.68117 0.00281
3 -0.00002 -0.00037 2.90902
ion 65
1 -2.69599 0.00014 0.00010
2 -0.00001 -2.70111 -0.00203
3 -0.00021 -0.00415 -2.73381
ion 66
1 -2.69832 -0.00011 -0.00002
2 -0.00007 -2.69904 -0.00107
3 -0.00007 -0.00393 -2.73376
ion 67
1 -2.65172 -0.00003 0.00017
2 -0.00012 -2.65519 0.00182
3 0.00001 0.00866 -2.80513
ion 68
1 -2.65208 0.00020 -0.00027
2 -0.00003 -2.65485 0.00155
3 -0.00008 0.00836 -2.80490
ion 69
1 -2.69598 0.00016 -0.00013
2 -0.00003 -2.70110 -0.00204
3 0.00012 -0.00412 -2.73399
ion 70
1 -2.69831 0.00007 0.00003
2 -0.00001 -2.69903 -0.00116
3 0.00005 -0.00374 -2.73386
ion 71
1 -2.65171 -0.00002 0.00010
2 -0.00037 -2.65513 0.00165
3 -0.00014 0.00901 -2.80493
ion 72
1 -2.65208 0.00002 0.00007
2 -0.00005 -2.65487 0.00172
3 -0.00003 0.00828 -2.80501
ion 73
1 -2.69590 -0.00007 0.00016
2 -0.00001 -2.70111 -0.00206
3 0.00009 -0.00417 -2.73399
ion 74
1 -2.69845 0.00003 -0.00009
2 0.00001 -2.69899 -0.00114
3 -0.00003 -0.00393 -2.73409
ion 75
1 -2.65176 0.00001 -0.00006
2 -0.00015 -2.65515 0.00178
3 0.00007 0.00888 -2.80478
ion 76
1 -2.65214 -0.00009 -0.00004
2 0.00005 -2.65484 0.00160
3 0.00013 0.00820 -2.80470
ion 77
1 -2.69593 -0.00011 0.00010
2 -0.00005 -2.70110 -0.00203
3 0.00021 -0.00400 -2.73388
ion 78
1 -2.69829 -0.00000 -0.00016
2 -0.00007 -2.69896 -0.00122
3 0.00006 -0.00374 -2.73404
ion 79
1 -2.65174 -0.00020 0.00000
2 -0.00005 -2.65533 0.00169
3 -0.00002 0.00891 -2.80521
ion 80
1 -2.65204 0.00007 0.00001
2 0.00008 -2.65493 0.00158
3 0.00004 0.00821 -2.80501
ion 81
1 -2.69581 -0.00006 0.00016
2 0.00001 -2.70110 -0.00212
3 -0.00006 -0.00417 -2.73394
ion 82
1 -2.69840 0.00013 0.00012
2 -0.00010 -2.69893 -0.00109
3 -0.00004 -0.00398 -2.73401
ion 83
1 -2.65180 -0.00004 0.00002
2 -0.00006 -2.65519 0.00173
3 0.00001 0.00884 -2.80502
ion 84
1 -2.65212 -0.00027 0.00015
2 -0.00000 -2.65488 0.00166
3 -0.00007 0.00819 -2.80477
ion 85
1 -2.69584 -0.00013 0.00009
2 0.00010 -2.70110 -0.00204
3 0.00004 -0.00410 -2.73389
ion 86
1 -2.69829 -0.00005 0.00001
2 0.00008 -2.69896 -0.00109
3 -0.00001 -0.00383 -2.73396
ion 87
1 -2.65169 -0.00014 -0.00000
2 -0.00010 -2.65534 0.00190
3 0.00004 0.00877 -2.80477
ion 88
1 -2.65203 0.00013 -0.00005
2 -0.00009 -2.65495 0.00152
3 0.00020 0.00829 -2.80509
ion 89
1 -2.69591 0.00010 -0.00012
2 0.00001 -2.70102 -0.00198
3 -0.00013 -0.00409 -2.73380
ion 90
1 -2.69835 -0.00007 0.00003
2 -0.00009 -2.69900 -0.00106
3 0.00012 -0.00371 -2.73397
ion 91
1 -2.65185 -0.00018 -0.00004
2 0.00016 -2.65529 0.00178
3 0.00017 0.00872 -2.80514
ion 92
1 -2.65211 -0.00005 -0.00013
2 0.00009 -2.65487 0.00164
3 0.00019 0.00834 -2.80472
ion 93
1 -2.69599 0.00007 -0.00014
2 0.00006 -2.70103 -0.00206
3 -0.00005 -0.00406 -2.73392
ion 94
1 -2.69841 0.00003 0.00006
2 -0.00001 -2.69904 -0.00112
3 0.00003 -0.00377 -2.73391
ion 95
1 -2.65173 -0.00002 -0.00000
2 -0.00017 -2.65522 0.00187
3 0.00008 0.00895 -2.80479
ion 96
1 -2.65207 -0.00007 -0.00003
2 -0.00013 -2.65480 0.00166
3 0.00008 0.00835 -2.80510
ion 97
1 -2.69591 0.00012 0.00000
2 -0.00011 -2.70111 -0.00208
3 -0.00009 -0.00414 -2.73392
ion 98
1 -2.69832 -0.00004 -0.00005
2 -0.00001 -2.69898 -0.00101
3 -0.00006 -0.00399 -2.73387
ion 99
1 -2.65168 -0.00011 0.00014
2 -0.00008 -2.65518 0.00175
3 0.00005 0.00870 -2.80502
ion 100
1 -2.65210 0.00003 0.00005
2 0.00009 -2.65483 0.00180
3 0.00002 0.00820 -2.80490
ion 101
1 -2.69605 0.00019 -0.00011
2 0.00001 -2.70106 -0.00202
3 0.00001 -0.00408 -2.73387
ion 102
1 -2.69835 -0.00001 -0.00001
2 0.00010 -2.69902 -0.00119
3 -0.00012 -0.00382 -2.73386
ion 103
1 -2.65176 -0.00001 0.00003
2 -0.00009 -2.65513 0.00173
3 0.00002 0.00897 -2.80500
ion 104
1 -2.65207 -0.00009 -0.00001
2 -0.00001 -2.65483 0.00159
3 0.00020 0.00840 -2.80505
ion 105
1 -2.69591 -0.00009 0.00002
2 -0.00000 -2.70110 -0.00213
3 0.00008 -0.00418 -2.73413
ion 106
1 -2.69837 0.00002 -0.00008
2 -0.00005 -2.69900 -0.00107
3 -0.00000 -0.00393 -2.73398
ion 107
1 -2.65180 0.00004 -0.00012
2 -0.00025 -2.65518 0.00168
3 -0.00002 0.00888 -2.80475
ion 108
1 -2.65208 -0.00002 0.00003
2 0.00001 -2.65485 0.00173
3 -0.00020 0.00812 -2.80476
ion 109
1 -2.69598 -0.00003 0.00014
2 0.00003 -2.70120 -0.00196
3 0.00020 -0.00409 -2.73386
ion 110
1 -2.69831 -0.00003 -0.00012
2 -0.00006 -2.69896 -0.00124
3 -0.00000 -0.00371 -2.73410
ion 111
1 -2.65173 -0.00018 0.00006
2 -0.00009 -2.65532 0.00178
3 -0.00013 0.00871 -2.80528
ion 112
1 -2.65202 0.00007 -0.00011
2 0.00010 -2.65488 0.00155
3 0.00005 0.00825 -2.80490
ion 113
1 -2.69585 0.00002 0.00012
2 0.00002 -2.70114 -0.00207
3 -0.00013 -0.00414 -2.73415
ion 114
1 -2.69844 -0.00008 0.00016
2 0.00006 -2.69895 -0.00123
3 -0.00022 -0.00390 -2.73399
ion 115
1 -2.65182 -0.00001 -0.00002
2 -0.00013 -2.65521 0.00178
3 -0.00002 0.00884 -2.80502
ion 116
1 -2.65214 -0.00007 0.00003
2 -0.00010 -2.65476 0.00160
3 -0.00010 0.00830 -2.80496
ion 117
1 -2.69588 -0.00018 0.00018
2 0.00015 -2.70107 -0.00206
3 0.00002 -0.00413 -2.73381
ion 118
1 -2.69831 -0.00008 -0.00001
2 -0.00001 -2.69899 -0.00106
3 0.00003 -0.00381 -2.73396
ion 119
1 -2.65175 -0.00021 0.00002
2 -0.00012 -2.65524 0.00178
3 0.00009 0.00889 -2.80495
ion 120
1 -2.65199 -0.00001 0.00015
2 -0.00003 -2.65487 0.00173
3 0.00023 0.00809 -2.80497
ion 121
1 -2.69595 0.00005 -0.00001
2 0.00004 -2.70109 -0.00190
3 -0.00014 -0.00420 -2.73365
ion 122
1 -2.69837 -0.00014 0.00000
2 0.00003 -2.69903 -0.00117
3 -0.00004 -0.00377 -2.73402
ion 123
1 -2.65173 -0.00019 -0.00003
2 0.00002 -2.65525 0.00173
3 0.00028 0.00877 -2.80499
ion 124
1 -2.65218 0.00008 -0.00010
2 0.00003 -2.65475 0.00158
3 0.00004 0.00848 -2.80485
ion 125
1 -2.69603 0.00006 -0.00002
2 0.00005 -2.70112 -0.00203
3 -0.00004 -0.00409 -2.73383
ion 126
1 -2.69830 0.00008 0.00004
2 -0.00013 -2.69897 -0.00112
3 0.00013 -0.00378 -2.73385
ion 127
1 -2.65173 -0.00002 0.00006
2 -0.00008 -2.65513 0.00174
3 -0.00001 0.00896 -2.80466
ion 128
1 -2.65199 -0.00011 0.00006
2 -0.00003 -2.65489 0.00179
3 0.00011 0.00810 -2.80491
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 19090.0504: real time 19130.1404
4ORBIT: cpu time 0.0000: real time 0.0000
total amount of memory used by VASP MPI-rank0 2261005. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 93308. kBytes
fftplans : 113644. kBytes
grid : 202836. kBytes
one-center: 393. kBytes
wavefun : 1820824. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 19148.305
User time (sec): 18886.228
System time (sec): 262.078
Elapsed time (sec): 19188.424
Maximum memory used (kb): 11743604.
Average memory used (kb): N/A
Minor page faults: 24536548
Major page faults: 0
Voluntary context switches: 371260
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