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ufo/test/raman-extract/job/17/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 17:59:05
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 1.90 83 1.90 7 3.09 13 3.09 29 3.09 21 3.09
5 3.09 17 3.09 49 3.09 8 3.09 20 3.09 4 3.09 3 3.10 19 3.10
2 0.125 0.416 0.750- 72 1.87 66 1.90 76 1.90 92 1.90 8 3.09 6 3.09 14 3.09 22 3.09
30 3.09 18 3.09 50 3.09 7 3.09 11 3.09 27 3.09 12 3.10 28 3.10
3 0.000 0.999 1.000- 74 1.88 122 1.88 67 1.89 70 1.92 13 3.09 7 3.09 15 3.09 55 3.09
63 3.09 19 3.09 51 3.09 6 3.09 58 3.09 10 3.09 1 3.10 49 3.10
4 0.000 0.001 0.500- 65 1.88 113 1.88 68 1.89 77 1.92 6 3.09 16 3.09 64 3.09 56 3.09
8 3.09 20 3.09 52 3.09 13 3.09 49 3.09 1 3.09 58 3.10 10 3.10
5 0.000 0.334 0.250- 75 1.87 69 1.90 71 1.90 119 1.90 11 3.09 9 3.09 57 3.09 49 3.09
1 3.09 53 3.09 21 3.09 12 3.09 56 3.09 8 3.09 7 3.10 55 3.10
6 0.000 0.166 0.750- 68 1.87 70 1.90 72 1.90 120 1.90 4 3.09 2 3.09 10 3.09 50 3.09
58 3.09 54 3.09 22 3.09 3 3.09 55 3.09 7 3.09 56 3.10 8 3.10
7 0.125 0.249 1.000- 70 1.88 86 1.88 71 1.89 66 1.92 1 3.09 3 3.09 11 3.09 19 3.09
27 3.09 23 3.09 55 3.09 2 3.09 22 3.09 6 3.09 5 3.10 21 3.10
8 0.125 0.251 0.500- 69 1.88 85 1.88 72 1.89 65 1.92 2 3.09 12 3.09 28 3.09 20 3.09
4 3.09 24 3.09 56 3.09 1 3.09 21 3.09 5 3.09 22 3.10 6 3.10
9 0.125 0.584 0.250- 79 1.87 73 1.90 75 1.90 91 1.90 15 3.09 13 3.09 5 3.09 21 3.09
29 3.09 25 3.09 57 3.09 16 3.09 12 3.09 28 3.09 27 3.10 11 3.10
10 0.125 0.916 0.750- 80 1.87 74 1.90 68 1.90 84 1.90 16 3.09 14 3.09 6 3.09 22 3.09
30 3.09 26 3.09 58 3.09 15 3.09 3 3.09 19 3.09 4 3.10 20 3.10
11 0.000 0.499 1.000- 66 1.88 114 1.88 75 1.89 78 1.92 5 3.09 7 3.09 15 3.09 55 3.09
63 3.09 59 3.09 27 3.09 14 3.09 50 3.09 2 3.09 9 3.10 57 3.10
12 0.000 0.501 0.500- 73 1.88 121 1.88 76 1.89 69 1.92 14 3.09 8 3.09 16 3.09 56 3.09
64 3.09 60 3.09 28 3.09 5 3.09 9 3.09 57 3.09 2 3.10 50 3.10
13 0.000 0.834 0.250- 67 1.87 77 1.90 79 1.90 127 1.90 3 3.09 1 3.09 49 3.09 9 3.09
57 3.09 29 3.09 61 3.09 4 3.09 16 3.09 64 3.09 63 3.10 15 3.10
14 0.000 0.666 0.750- 76 1.87 78 1.90 80 1.90 128 1.90 12 3.09 10 3.09 2 3.09 50 3.09
58 3.09 30 3.09 62 3.09 11 3.09 15 3.09 63 3.09 16 3.10 64 3.10
15 0.125 0.749 1.000- 78 1.88 94 1.88 79 1.89 74 1.92 9 3.09 3 3.09 11 3.09 19 3.09
27 3.09 31 3.09 63 3.09 10 3.09 14 3.09 30 3.09 29 3.10 13 3.10
16 0.125 0.751 0.500- 77 1.88 93 1.88 80 1.89 73 1.92 10 3.09 4 3.09 20 3.09 12 3.09
28 3.09 32 3.09 64 3.09 9 3.09 13 3.09 29 3.09 14 3.10 30 3.10
17 0.375 0.084 0.250- 87 1.87 81 1.90 83 1.90 99 1.90 23 3.09 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 35 3.10 19 3.10
18 0.375 0.416 0.750- 88 1.87 82 1.90 92 1.90 108 1.90 24 3.09 22 3.09 30 3.09 38 3.09
46 3.09 2 3.09 34 3.09 23 3.09 43 3.09 27 3.09 44 3.10 28 3.10
19 0.250 0.999 1.000- 74 1.88 90 1.88 83 1.89 86 1.92 29 3.09 15 3.09 23 3.09 7 3.09
31 3.09 3 3.09 35 3.09 22 3.09 26 3.09 10 3.09 1 3.10 17 3.10
20 0.250 0.001 0.500- 65 1.88 81 1.88 84 1.89 93 1.92 22 3.09 16 3.09 32 3.09 24 3.09
8 3.09 4 3.09 36 3.09 29 3.09 17 3.09 1 3.09 26 3.10 10 3.10
21 0.250 0.334 0.250- 91 1.87 85 1.90 87 1.90 71 1.90 27 3.09 25 3.09 9 3.09 1 3.09
17 3.09 5 3.09 37 3.09 28 3.09 8 3.09 24 3.09 23 3.10 7 3.10
22 0.250 0.166 0.750- 84 1.87 86 1.90 72 1.90 88 1.90 20 3.09 10 3.09 18 3.09 2 3.09
26 3.09 6 3.09 38 3.09 19 3.09 7 3.09 23 3.09 8 3.10 24 3.10
23 0.375 0.249 1.000- 86 1.88 102 1.88 87 1.89 82 1.92 17 3.09 19 3.09 27 3.09 35 3.09
43 3.09 39 3.09 7 3.09 18 3.09 22 3.09 38 3.09 37 3.10 21 3.10
24 0.375 0.251 0.500- 85 1.88 101 1.88 88 1.89 81 1.92 18 3.09 28 3.09 44 3.09 36 3.09
20 3.09 40 3.09 8 3.09 17 3.09 21 3.09 37 3.09 22 3.10 38 3.10
25 0.375 0.584 0.250- 95 1.87 89 1.90 91 1.90 107 1.90 31 3.09 29 3.09 21 3.09 37 3.09
45 3.09 41 3.09 9 3.09 32 3.09 44 3.09 28 3.09 27 3.10 43 3.10
26 0.375 0.916 0.750- 96 1.87 90 1.90 84 1.90 100 1.90 32 3.09 30 3.09 22 3.09 38 3.09
46 3.09 42 3.09 10 3.09 31 3.09 35 3.09 19 3.09 36 3.10 20 3.10
27 0.250 0.499 1.000- 66 1.88 82 1.88 91 1.89 94 1.92 21 3.09 15 3.09 7 3.09 23 3.09
31 3.09 11 3.09 43 3.09 30 3.09 18 3.09 2 3.09 25 3.10 9 3.10
28 0.250 0.501 0.500- 73 1.88 89 1.88 92 1.89 85 1.92 30 3.09 16 3.09 24 3.09 8 3.09
32 3.09 12 3.09 44 3.09 21 3.09 25 3.09 9 3.09 2 3.10 18 3.10
29 0.250 0.834 0.250- 83 1.87 93 1.90 79 1.90 95 1.90 19 3.09 17 3.09 1 3.09 9 3.09
25 3.09 13 3.09 45 3.09 20 3.09 32 3.09 16 3.09 15 3.10 31 3.10
30 0.250 0.666 0.750- 92 1.87 94 1.90 80 1.90 96 1.90 28 3.09 10 3.09 18 3.09 26 3.09
2 3.09 14 3.09 46 3.09 27 3.09 31 3.09 15 3.09 32 3.10 16 3.10
31 0.375 0.749 1.000- 94 1.88 110 1.88 95 1.89 90 1.92 25 3.09 19 3.09 27 3.09 35 3.09
43 3.09 15 3.09 47 3.09 26 3.09 46 3.09 30 3.09 29 3.10 45 3.10
32 0.375 0.751 0.500- 93 1.88 109 1.88 96 1.89 89 1.92 26 3.09 20 3.09 36 3.09 28 3.09
44 3.09 16 3.09 48 3.09 25 3.09 45 3.09 29 3.09 46 3.10 30 3.10
33 0.625 0.084 0.250- 103 1.87 97 1.90 99 1.90 115 1.90 39 3.09 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 51 3.10 35 3.10
34 0.625 0.416 0.750- 104 1.87 98 1.90 108 1.90 124 1.90 40 3.09 38 3.09 46 3.09 54 3.09
62 3.09 18 3.09 50 3.09 39 3.09 59 3.09 43 3.09 60 3.10 44 3.10
35 0.500 0.999 1.000- 90 1.88 106 1.88 99 1.89 102 1.92 45 3.09 31 3.09 39 3.09 23 3.09
47 3.09 19 3.09 51 3.09 38 3.09 42 3.09 26 3.09 17 3.10 33 3.10
36 0.500 0.001 0.500- 81 1.88 97 1.88 100 1.89 109 1.92 38 3.09 32 3.09 48 3.09 40 3.09
24 3.09 20 3.09 52 3.09 45 3.09 33 3.09 17 3.09 42 3.10 26 3.10
37 0.500 0.334 0.250- 107 1.87 101 1.90 103 1.90 87 1.90 43 3.09 41 3.09 25 3.09 17 3.09
33 3.09 21 3.09 53 3.09 44 3.09 24 3.09 40 3.09 39 3.10 23 3.10
38 0.500 0.166 0.750- 100 1.87 102 1.90 88 1.90 104 1.90 36 3.09 26 3.09 34 3.09 18 3.09
42 3.09 22 3.09 54 3.09 35 3.09 23 3.09 39 3.09 24 3.10 40 3.10
39 0.625 0.249 1.000- 102 1.88 118 1.88 103 1.89 98 1.92 33 3.09 35 3.09 43 3.09 51 3.09
59 3.09 55 3.09 23 3.09 34 3.09 38 3.09 54 3.09 53 3.10 37 3.10
40 0.625 0.251 0.500- 101 1.88 117 1.88 104 1.89 97 1.92 34 3.09 44 3.09 60 3.09 52 3.09
36 3.09 56 3.09 24 3.09 33 3.09 37 3.09 53 3.09 38 3.10 54 3.10
41 0.625 0.584 0.250- 111 1.87 105 1.90 107 1.90 123 1.90 47 3.09 45 3.09 37 3.09 53 3.09
61 3.09 57 3.09 25 3.09 48 3.09 60 3.09 44 3.09 43 3.10 59 3.10
42 0.625 0.916 0.750- 112 1.87 106 1.90 100 1.90 116 1.90 48 3.09 46 3.09 38 3.09 54 3.09
62 3.09 58 3.09 26 3.09 47 3.09 51 3.09 35 3.09 52 3.10 36 3.10
43 0.500 0.499 1.000- 82 1.88 98 1.88 107 1.89 110 1.92 37 3.09 31 3.09 23 3.09 39 3.09
47 3.09 27 3.09 59 3.09 46 3.09 34 3.09 18 3.09 41 3.10 25 3.10
44 0.500 0.501 0.500- 89 1.88 105 1.88 108 1.89 101 1.92 46 3.09 32 3.09 40 3.09 24 3.09
48 3.09 28 3.09 60 3.09 37 3.09 41 3.09 25 3.09 18 3.10 34 3.10
45 0.500 0.834 0.250- 99 1.87 109 1.90 95 1.90 111 1.90 35 3.09 33 3.09 17 3.09 25 3.09
41 3.09 29 3.09 61 3.09 36 3.09 48 3.09 32 3.09 31 3.10 47 3.10
46 0.500 0.666 0.750- 108 1.87 110 1.90 96 1.90 112 1.90 44 3.09 26 3.09 34 3.09 42 3.09
18 3.09 30 3.09 62 3.09 43 3.09 47 3.09 31 3.09 48 3.10 32 3.10
47 0.625 0.749 1.000- 110 1.88 126 1.88 111 1.89 106 1.92 41 3.09 35 3.09 43 3.09 51 3.09
59 3.09 31 3.09 63 3.09 42 3.09 62 3.09 46 3.09 45 3.10 61 3.10
48 0.625 0.751 0.500- 109 1.88 125 1.88 112 1.89 105 1.92 42 3.09 36 3.09 52 3.09 44 3.09
60 3.09 32 3.09 64 3.09 41 3.09 61 3.09 45 3.09 62 3.10 46 3.10
49 0.875 0.084 0.250- 119 1.87 113 1.90 115 1.90 67 1.90 55 3.09 13 3.09 61 3.09 5 3.09
53 3.09 33 3.09 1 3.09 56 3.09 4 3.09 52 3.09 51 3.10 3 3.10
50 0.875 0.416 0.750- 120 1.87 114 1.90 76 1.90 124 1.90 56 3.09 14 3.09 54 3.09 6 3.09
62 3.09 34 3.09 2 3.09 55 3.09 59 3.09 11 3.09 60 3.10 12 3.10
51 0.750 0.999 1.000- 106 1.88 122 1.88 115 1.89 118 1.92 61 3.09 47 3.09 55 3.09 39 3.09
63 3.09 35 3.09 3 3.09 54 3.09 42 3.09 58 3.09 49 3.10 33 3.10
52 0.750 0.001 0.500- 97 1.88 113 1.88 116 1.89 125 1.92 54 3.09 48 3.09 64 3.09 56 3.09
40 3.09 36 3.09 4 3.09 61 3.09 33 3.09 49 3.09 42 3.10 58 3.10
53 0.750 0.334 0.250- 123 1.87 117 1.90 119 1.90 103 1.90 59 3.09 57 3.09 41 3.09 33 3.09
49 3.09 5 3.09 37 3.09 60 3.09 56 3.09 40 3.09 39 3.10 55 3.10
54 0.750 0.166 0.750- 116 1.87 118 1.90 104 1.90 120 1.90 52 3.09 42 3.09 50 3.09 34 3.09
58 3.09 6 3.09 38 3.09 51 3.09 55 3.09 39 3.09 56 3.10 40 3.10
55 0.875 0.249 1.000- 70 1.88 118 1.88 119 1.89 114 1.92 49 3.09 11 3.09 3 3.09 51 3.09
59 3.09 39 3.09 7 3.09 50 3.09 54 3.09 6 3.09 5 3.10 53 3.10
56 0.875 0.251 0.500- 69 1.88 117 1.88 120 1.89 113 1.92 50 3.09 12 3.09 60 3.09 52 3.09
4 3.09 40 3.09 8 3.09 49 3.09 53 3.09 5 3.09 54 3.10 6 3.10
57 0.875 0.584 0.250- 127 1.87 121 1.90 123 1.90 75 1.90 63 3.09 13 3.09 53 3.09 61 3.09
5 3.09 41 3.09 9 3.09 64 3.09 60 3.09 12 3.09 11 3.10 59 3.10
58 0.875 0.916 0.750- 128 1.87 122 1.90 68 1.90 116 1.90 64 3.09 14 3.09 54 3.09 62 3.09
6 3.09 42 3.09 10 3.09 63 3.09 3 3.09 51 3.09 4 3.10 52 3.10
59 0.750 0.499 1.000- 98 1.88 114 1.88 123 1.89 126 1.92 53 3.09 47 3.09 39 3.09 55 3.09
63 3.09 11 3.09 43 3.09 62 3.09 34 3.09 50 3.09 41 3.10 57 3.10
60 0.750 0.501 0.500- 105 1.88 121 1.88 124 1.89 117 1.92 62 3.09 48 3.09 56 3.09 40 3.09
64 3.09 12 3.09 44 3.09 53 3.09 41 3.09 57 3.09 50 3.10 34 3.10
61 0.750 0.834 0.250- 115 1.87 125 1.90 111 1.90 127 1.90 51 3.09 49 3.09 33 3.09 41 3.09
57 3.09 45 3.09 13 3.09 52 3.09 48 3.09 64 3.09 63 3.10 47 3.10
62 0.750 0.666 0.750- 124 1.87 126 1.90 112 1.90 128 1.90 60 3.09 42 3.09 50 3.09 58 3.09
34 3.09 46 3.09 14 3.09 59 3.09 47 3.09 63 3.09 48 3.10 64 3.10
63 0.875 0.749 1.000- 78 1.88 126 1.88 127 1.89 122 1.92 57 3.09 11 3.09 51 3.09 3 3.09
59 3.09 47 3.09 15 3.09 58 3.09 14 3.09 62 3.09 61 3.10 13 3.10
64 0.875 0.751 0.500- 77 1.88 125 1.88 128 1.89 121 1.92 58 3.09 52 3.09 4 3.09 12 3.09
60 3.09 48 3.09 16 3.09 57 3.09 13 3.09 61 3.09 14 3.10 62 3.10
65 0.125 0.081 0.438- 4 1.88 20 1.88 1 1.90 8 1.92
66 0.125 0.419 0.938- 11 1.88 27 1.88 2 1.90 7 1.92
67 0.000 0.998 0.187- 13 1.87 3 1.89 1 1.90 49 1.90
68 0.000 0.002 0.687- 6 1.87 4 1.89 10 1.90 58 1.90
69 0.000 0.331 0.438- 8 1.88 56 1.88 5 1.90 12 1.92
70 0.000 0.169 0.938- 7 1.88 55 1.88 6 1.90 3 1.92
71 0.125 0.248 0.187- 1 1.87 7 1.89 5 1.90 21 1.90
72 0.125 0.252 0.687- 2 1.87 8 1.89 6 1.90 22 1.90
73 0.125 0.581 0.438- 12 1.88 28 1.88 9 1.90 16 1.92
74 0.125 0.919 0.938- 3 1.88 19 1.88 10 1.90 15 1.92
75 0.000 0.498 0.187- 5 1.87 11 1.89 9 1.90 57 1.90
76 0.000 0.502 0.687- 14 1.87 12 1.89 2 1.90 50 1.90
77 0.000 0.831 0.438- 16 1.88 64 1.88 13 1.90 4 1.92
78 0.000 0.669 0.938- 15 1.88 63 1.88 14 1.90 11 1.92
79 0.125 0.748 0.187- 9 1.87 15 1.89 13 1.90 29 1.90
80 0.125 0.752 0.687- 10 1.87 16 1.89 14 1.90 30 1.90
81 0.375 0.081 0.438- 20 1.88 36 1.88 17 1.90 24 1.92
82 0.375 0.419 0.938- 27 1.88 43 1.88 18 1.90 23 1.92
83 0.250 0.998 0.187- 29 1.87 19 1.89 1 1.90 17 1.90
84 0.250 0.002 0.687- 22 1.87 20 1.89 10 1.90 26 1.90
85 0.250 0.331 0.438- 8 1.88 24 1.88 21 1.90 28 1.92
86 0.250 0.169 0.938- 7 1.88 23 1.88 22 1.90 19 1.92
87 0.375 0.248 0.187- 17 1.87 23 1.89 21 1.90 37 1.90
88 0.375 0.252 0.687- 18 1.87 24 1.89 22 1.90 38 1.90
89 0.375 0.581 0.438- 28 1.88 44 1.88 25 1.90 32 1.92
90 0.375 0.919 0.938- 19 1.88 35 1.88 26 1.90 31 1.92
91 0.250 0.498 0.187- 21 1.87 27 1.89 25 1.90 9 1.90
92 0.250 0.502 0.687- 30 1.87 28 1.89 2 1.90 18 1.90
93 0.250 0.831 0.438- 16 1.88 32 1.88 29 1.90 20 1.92
94 0.250 0.669 0.938- 15 1.88 31 1.88 30 1.90 27 1.92
95 0.375 0.748 0.187- 25 1.87 31 1.89 29 1.90 45 1.90
96 0.375 0.752 0.687- 26 1.87 32 1.89 30 1.90 46 1.90
97 0.625 0.081 0.438- 36 1.88 52 1.88 33 1.90 40 1.92
98 0.625 0.419 0.938- 43 1.88 59 1.88 34 1.90 39 1.92
99 0.500 0.998 0.187- 45 1.87 35 1.89 17 1.90 33 1.90
100 0.500 0.002 0.687- 38 1.87 36 1.89 26 1.90 42 1.90
101 0.500 0.331 0.438- 24 1.88 40 1.88 37 1.90 44 1.92
102 0.500 0.169 0.938- 23 1.88 39 1.88 38 1.90 35 1.92
103 0.625 0.248 0.187- 33 1.87 39 1.89 37 1.90 53 1.90
104 0.625 0.252 0.687- 34 1.87 40 1.89 38 1.90 54 1.90
105 0.625 0.581 0.438- 44 1.88 60 1.88 41 1.90 48 1.92
106 0.625 0.919 0.938- 35 1.88 51 1.88 42 1.90 47 1.92
107 0.500 0.498 0.187- 37 1.87 43 1.89 41 1.90 25 1.90
108 0.500 0.502 0.687- 46 1.87 44 1.89 18 1.90 34 1.90
109 0.500 0.831 0.438- 32 1.88 48 1.88 45 1.90 36 1.92
110 0.500 0.669 0.938- 31 1.88 47 1.88 46 1.90 43 1.92
111 0.625 0.748 0.187- 41 1.87 47 1.89 45 1.90 61 1.90
112 0.625 0.752 0.687- 42 1.87 48 1.89 46 1.90 62 1.90
113 0.875 0.081 0.438- 4 1.88 52 1.88 49 1.90 56 1.92
114 0.875 0.419 0.938- 11 1.88 59 1.88 50 1.90 55 1.92
115 0.750 0.998 0.187- 61 1.87 51 1.89 33 1.90 49 1.90
116 0.750 0.002 0.687- 54 1.87 52 1.89 42 1.90 58 1.90
117 0.750 0.331 0.438- 40 1.88 56 1.88 53 1.90 60 1.92
118 0.750 0.169 0.938- 39 1.88 55 1.88 54 1.90 51 1.92
119 0.875 0.248 0.187- 49 1.87 55 1.89 53 1.90 5 1.90
120 0.875 0.252 0.687- 50 1.87 56 1.89 54 1.90 6 1.90
121 0.875 0.581 0.438- 12 1.88 60 1.88 57 1.90 64 1.92
122 0.875 0.919 0.938- 3 1.88 51 1.88 58 1.90 63 1.92
123 0.750 0.498 0.187- 53 1.87 59 1.89 57 1.90 41 1.90
124 0.750 0.502 0.687- 62 1.87 60 1.89 34 1.90 50 1.90
125 0.750 0.831 0.438- 48 1.88 64 1.88 61 1.90 52 1.92
126 0.750 0.669 0.938- 47 1.88 63 1.88 62 1.90 59 1.92
127 0.875 0.748 0.187- 57 1.87 63 1.89 61 1.90 13 1.90
128 0.875 0.752 0.687- 58 1.87 64 1.89 62 1.90 14 1.90
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1335.8603
direct lattice vectors reciprocal lattice vectors
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
length of vectors
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
position of ions in fractional coordinates (direct lattice)
0.125000000 0.084029700 0.249912000
0.125000000 0.415970000 0.749912000
0.000000000 0.999336000 0.999854000
0.000000000 0.000663833 0.499854000
0.000000000 0.334030000 0.249912000
0.000000000 0.165970000 0.749912000
0.125000000 0.249336000 0.999854000
0.125000000 0.250664000 0.499854000
0.125000000 0.584030000 0.249912000
0.125000000 0.915970000 0.749912000
0.000000000 0.499336000 0.999854000
0.000000000 0.500664000 0.499854000
0.000000000 0.834030000 0.249912000
0.000000000 0.665970000 0.749912000
0.125000000 0.749336000 0.999854000
0.125000000 0.750664000 0.499854000
0.375000000 0.084029700 0.249912000
0.375000000 0.415970000 0.749912000
0.250000000 0.999336000 0.999854000
0.250000000 0.000663833 0.499854000
0.250000000 0.334030000 0.249912000
0.250000000 0.165970000 0.749912000
0.375000000 0.249336000 0.999854000
0.375000000 0.250664000 0.499854000
0.375000000 0.584030000 0.249912000
0.375000000 0.915970000 0.749912000
0.250000000 0.499336000 0.999854000
0.250000000 0.500664000 0.499854000
0.250000000 0.834030000 0.249912000
0.250000000 0.665970000 0.749912000
0.375000000 0.749336000 0.999854000
0.375000000 0.750664000 0.499854000
0.625000000 0.084029700 0.249912000
0.625000000 0.415970000 0.749912000
0.500000000 0.999336000 0.999854000
0.500000000 0.000663833 0.499854000
0.500000000 0.334030000 0.249912000
0.500000000 0.165970000 0.749912000
0.625000000 0.249336000 0.999854000
0.625000000 0.250664000 0.499854000
0.625000000 0.584030000 0.249912000
0.625000000 0.915970000 0.749912000
0.500000000 0.499336000 0.999854000
0.500000000 0.500664000 0.499854000
0.500000000 0.834030000 0.249912000
0.500000000 0.665970000 0.749912000
0.625000000 0.749336000 0.999854000
0.625000000 0.750664000 0.499854000
0.875000000 0.084029700 0.249912000
0.875000000 0.415970000 0.749912000
0.750000000 0.999336000 0.999854000
0.750000000 0.000663833 0.499854000
0.750000000 0.334030000 0.249912000
0.750000000 0.165970000 0.749912000
0.875000000 0.249336000 0.999854000
0.875000000 0.250664000 0.499854000
0.875000000 0.584030000 0.249912000
0.875000000 0.915970000 0.749912000
0.750000000 0.499336000 0.999854000
0.750000000 0.500664000 0.499854000
0.750000000 0.834030000 0.249912000
0.750000000 0.665970000 0.749912000
0.875000000 0.749336000 0.999854000
0.875000000 0.750664000 0.499854000
0.125000000 0.081463900 0.437925000
0.125000000 0.418536000 0.937925000
0.000000000 0.998482000 0.187281000
0.000000000 0.001518350 0.687281000
0.000000000 0.331464000 0.437925000
0.000000000 0.168536000 0.937925000
0.125000000 0.248482000 0.187281000
0.125000000 0.251518000 0.687281000
0.125000000 0.581464000 0.437925000
0.125000000 0.918536000 0.937925000
0.000000000 0.498482000 0.187281000
0.000000000 0.501518000 0.687281000
0.000000000 0.831464000 0.437925000
0.000000000 0.668536000 0.937925000
0.125000000 0.748482000 0.187281000
0.125000000 0.751518000 0.687281000
0.375000000 0.081463900 0.437925000
0.375000000 0.418536000 0.937925000
0.250000000 0.998482000 0.187281000
0.250000000 0.001518350 0.687281000
0.250000000 0.331464000 0.437925000
0.250000000 0.168536000 0.937925000
0.375000000 0.248482000 0.187281000
0.375000000 0.251518000 0.687281000
0.375000000 0.581464000 0.437925000
0.375000000 0.918536000 0.937925000
0.250000000 0.498482000 0.187281000
0.250000000 0.501518000 0.687281000
0.250000000 0.831464000 0.437925000
0.250000000 0.668536000 0.937925000
0.375000000 0.748482000 0.187281000
0.375000000 0.751518000 0.687281000
0.625000000 0.081463900 0.437925000
0.625000000 0.418536000 0.937925000
0.500000000 0.998482000 0.187281000
0.500000000 0.001518350 0.687281000
0.500000000 0.331464000 0.437925000
0.500000000 0.168536000 0.937925000
0.625000000 0.248482000 0.187281000
0.625000000 0.251518000 0.687281000
0.625000000 0.581464000 0.437925000
0.625000000 0.918536000 0.937925000
0.500000000 0.498482000 0.187281000
0.500000000 0.501518000 0.687281000
0.500000000 0.831464000 0.437925000
0.500000000 0.668536000 0.937925000
0.625000000 0.748482000 0.187281000
0.625000000 0.751518000 0.687281000
0.875000000 0.081463900 0.437925000
0.875000000 0.418536000 0.937925000
0.750000000 0.998482000 0.187281000
0.750000000 0.001518350 0.687281000
0.750000000 0.331464000 0.437925000
0.750000000 0.168536000 0.937925000
0.875000000 0.248482000 0.187281000
0.875000000 0.251518000 0.687281000
0.875000000 0.581464000 0.437925000
0.875000000 0.918536000 0.937925000
0.750000000 0.498482000 0.187281000
0.750000000 0.501518000 0.687281000
0.750000000 0.831464000 0.437925000
0.750000000 0.668536000 0.937925000
0.875000000 0.748482000 0.187281000
0.875000000 0.751518000 0.687281000
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 0.08402970 0.24991200
0.12500000 0.41597000 0.74991200
0.00000000 0.99933600 0.99985400
0.00000000 0.00066383 0.49985400
0.00000000 0.33403000 0.24991200
0.00000000 0.16597000 0.74991200
0.12500000 0.24933600 0.99985400
0.12500000 0.25066400 0.49985400
0.12500000 0.58403000 0.24991200
0.12500000 0.91597000 0.74991200
0.00000000 0.49933600 0.99985400
0.00000000 0.50066400 0.49985400
0.00000000 0.83403000 0.24991200
0.00000000 0.66597000 0.74991200
0.12500000 0.74933600 0.99985400
0.12500000 0.75066400 0.49985400
0.37500000 0.08402970 0.24991200
0.37500000 0.41597000 0.74991200
0.25000000 0.99933600 0.99985400
0.25000000 0.00066383 0.49985400
0.25000000 0.33403000 0.24991200
0.25000000 0.16597000 0.74991200
0.37500000 0.24933600 0.99985400
0.37500000 0.25066400 0.49985400
0.37500000 0.58403000 0.24991200
0.37500000 0.91597000 0.74991200
0.25000000 0.49933600 0.99985400
0.25000000 0.50066400 0.49985400
0.25000000 0.83403000 0.24991200
0.25000000 0.66597000 0.74991200
0.37500000 0.74933600 0.99985400
0.37500000 0.75066400 0.49985400
0.62500000 0.08402970 0.24991200
0.62500000 0.41597000 0.74991200
0.50000000 0.99933600 0.99985400
0.50000000 0.00066383 0.49985400
0.50000000 0.33403000 0.24991200
0.50000000 0.16597000 0.74991200
0.62500000 0.24933600 0.99985400
0.62500000 0.25066400 0.49985400
0.62500000 0.58403000 0.24991200
0.62500000 0.91597000 0.74991200
0.50000000 0.49933600 0.99985400
0.50000000 0.50066400 0.49985400
0.50000000 0.83403000 0.24991200
0.50000000 0.66597000 0.74991200
0.62500000 0.74933600 0.99985400
0.62500000 0.75066400 0.49985400
0.87500000 0.08402970 0.24991200
0.87500000 0.41597000 0.74991200
0.75000000 0.99933600 0.99985400
0.75000000 0.00066383 0.49985400
0.75000000 0.33403000 0.24991200
0.75000000 0.16597000 0.74991200
0.87500000 0.24933600 0.99985400
0.87500000 0.25066400 0.49985400
0.87500000 0.58403000 0.24991200
0.87500000 0.91597000 0.74991200
0.75000000 0.49933600 0.99985400
0.75000000 0.50066400 0.49985400
0.75000000 0.83403000 0.24991200
0.75000000 0.66597000 0.74991200
0.87500000 0.74933600 0.99985400
0.87500000 0.75066400 0.49985400
0.12500000 0.08146390 0.43792500
0.12500000 0.41853600 0.93792500
0.00000000 0.99848200 0.18728100
0.00000000 0.00151835 0.68728100
0.00000000 0.33146400 0.43792500
0.00000000 0.16853600 0.93792500
0.12500000 0.24848200 0.18728100
0.12500000 0.25151800 0.68728100
0.12500000 0.58146400 0.43792500
0.12500000 0.91853600 0.93792500
0.00000000 0.49848200 0.18728100
0.00000000 0.50151800 0.68728100
0.00000000 0.83146400 0.43792500
0.00000000 0.66853600 0.93792500
0.12500000 0.74848200 0.18728100
0.12500000 0.75151800 0.68728100
0.37500000 0.08146390 0.43792500
0.37500000 0.41853600 0.93792500
0.25000000 0.99848200 0.18728100
0.25000000 0.00151835 0.68728100
0.25000000 0.33146400 0.43792500
0.25000000 0.16853600 0.93792500
0.37500000 0.24848200 0.18728100
0.37500000 0.25151800 0.68728100
0.37500000 0.58146400 0.43792500
0.37500000 0.91853600 0.93792500
0.25000000 0.49848200 0.18728100
0.25000000 0.50151800 0.68728100
0.25000000 0.83146400 0.43792500
0.25000000 0.66853600 0.93792500
0.37500000 0.74848200 0.18728100
0.37500000 0.75151800 0.68728100
0.62500000 0.08146390 0.43792500
0.62500000 0.41853600 0.93792500
0.50000000 0.99848200 0.18728100
0.50000000 0.00151835 0.68728100
0.50000000 0.33146400 0.43792500
0.50000000 0.16853600 0.93792500
0.62500000 0.24848200 0.18728100
0.62500000 0.25151800 0.68728100
0.62500000 0.58146400 0.43792500
0.62500000 0.91853600 0.93792500
0.50000000 0.49848200 0.18728100
0.50000000 0.50151800 0.68728100
0.50000000 0.83146400 0.43792500
0.50000000 0.66853600 0.93792500
0.62500000 0.74848200 0.18728100
0.62500000 0.75151800 0.68728100
0.87500000 0.08146390 0.43792500
0.87500000 0.41853600 0.93792500
0.75000000 0.99848200 0.18728100
0.75000000 0.00151835 0.68728100
0.75000000 0.33146400 0.43792500
0.75000000 0.16853600 0.93792500
0.87500000 0.24848200 0.18728100
0.87500000 0.25151800 0.68728100
0.87500000 0.58146400 0.43792500
0.87500000 0.91853600 0.93792500
0.75000000 0.49848200 0.18728100
0.75000000 0.50151800 0.68728100
0.75000000 0.83146400 0.43792500
0.75000000 0.66853600 0.93792500
0.87500000 0.74848200 0.18728100
0.87500000 0.75151800 0.68728100
position of ions in cartesian coordinates (Angst):
1.54402500 0.89889091 2.52656034
1.54402500 4.44975588 7.58146034
0.00000000 10.69019699 10.10832397
0.00000000 0.00710122 5.05342397
0.00000000 3.57321912 2.52656034
0.00000000 1.77543088 7.58146034
1.54402500 2.66722199 10.10832397
1.54402500 2.68142801 5.05342397
1.54402500 6.24754412 2.52656034
1.54402500 9.79840588 7.58146034
0.00000000 5.34154699 10.10832397
0.00000000 5.35575301 5.05342397
0.00000000 8.92186912 2.52656034
0.00000000 7.12408088 7.58146034
1.54402500 8.01587199 10.10832397
1.54402500 8.03007801 5.05342397
4.63207500 0.89889091 2.52656034
4.63207500 4.44975588 7.58146034
3.08805000 10.69019699 10.10832397
3.08805000 0.00710122 5.05342397
3.08805000 3.57321912 2.52656034
3.08805000 1.77543088 7.58146034
4.63207500 2.66722199 10.10832397
4.63207500 2.68142801 5.05342397
4.63207500 6.24754412 2.52656034
4.63207500 9.79840588 7.58146034
3.08805000 5.34154699 10.10832397
3.08805000 5.35575301 5.05342397
3.08805000 8.92186912 2.52656034
3.08805000 7.12408088 7.58146034
4.63207500 8.01587199 10.10832397
4.63207500 8.03007801 5.05342397
7.72012500 0.89889091 2.52656034
7.72012500 4.44975588 7.58146034
6.17610000 10.69019699 10.10832397
6.17610000 0.00710122 5.05342397
6.17610000 3.57321912 2.52656034
6.17610000 1.77543088 7.58146034
7.72012500 2.66722199 10.10832397
7.72012500 2.68142801 5.05342397
7.72012500 6.24754412 2.52656034
7.72012500 9.79840588 7.58146034
6.17610000 5.34154699 10.10832397
6.17610000 5.35575301 5.05342397
6.17610000 8.92186912 2.52656034
6.17610000 7.12408088 7.58146034
7.72012500 8.01587199 10.10832397
7.72012500 8.03007801 5.05342397
10.80817500 0.89889091 2.52656034
10.80817500 4.44975588 7.58146034
9.26415000 10.69019699 10.10832397
9.26415000 0.00710122 5.05342397
9.26415000 3.57321912 2.52656034
9.26415000 1.77543088 7.58146034
10.80817500 2.66722199 10.10832397
10.80817500 2.68142801 5.05342397
10.80817500 6.24754412 2.52656034
10.80817500 9.79840588 7.58146034
9.26415000 5.34154699 10.10832397
9.26415000 5.35575301 5.05342397
9.26415000 8.92186912 2.52656034
9.26415000 7.12408088 7.58146034
10.80817500 8.01587199 10.10832397
10.80817500 8.03007801 5.05342397
1.54402500 0.87144378 4.42733416
1.54402500 4.47720515 9.48223416
0.00000000 10.68106150 1.89337345
0.00000000 0.01624225 6.94827345
0.00000000 3.54576985 4.42733416
0.00000000 1.80288015 9.48223416
1.54402500 2.65808650 1.89337345
1.54402500 2.69056350 6.94827345
1.54402500 6.22009485 4.42733416
1.54402500 9.82585515 9.48223416
0.00000000 5.33241150 1.89337345
0.00000000 5.36488850 6.94827345
0.00000000 8.89441985 4.42733416
0.00000000 7.15153015 9.48223416
1.54402500 8.00673650 1.89337345
1.54402500 8.03921350 6.94827345
4.63207500 0.87144378 4.42733416
4.63207500 4.47720515 9.48223416
3.08805000 10.68106150 1.89337345
3.08805000 0.01624225 6.94827345
3.08805000 3.54576985 4.42733416
3.08805000 1.80288015 9.48223416
4.63207500 2.65808650 1.89337345
4.63207500 2.69056350 6.94827345
4.63207500 6.22009485 4.42733416
4.63207500 9.82585515 9.48223416
3.08805000 5.33241150 1.89337345
3.08805000 5.36488850 6.94827345
3.08805000 8.89441985 4.42733416
3.08805000 7.15153015 9.48223416
4.63207500 8.00673650 1.89337345
4.63207500 8.03921350 6.94827345
7.72012500 0.87144378 4.42733416
7.72012500 4.47720515 9.48223416
6.17610000 10.68106150 1.89337345
6.17610000 0.01624225 6.94827345
6.17610000 3.54576985 4.42733416
6.17610000 1.80288015 9.48223416
7.72012500 2.65808650 1.89337345
7.72012500 2.69056350 6.94827345
7.72012500 6.22009485 4.42733416
7.72012500 9.82585515 9.48223416
6.17610000 5.33241150 1.89337345
6.17610000 5.36488850 6.94827345
6.17610000 8.89441985 4.42733416
6.17610000 7.15153015 9.48223416
7.72012500 8.00673650 1.89337345
7.72012500 8.03921350 6.94827345
10.80817500 0.87144378 4.42733416
10.80817500 4.47720515 9.48223416
9.26415000 10.68106150 1.89337345
9.26415000 0.01624225 6.94827345
9.26415000 3.54576985 4.42733416
9.26415000 1.80288015 9.48223416
10.80817500 2.65808650 1.89337345
10.80817500 2.69056350 6.94827345
10.80817500 6.22009485 4.42733416
10.80817500 9.82585515 9.48223416
9.26415000 5.33241150 1.89337345
9.26415000 5.36488850 6.94827345
9.26415000 8.89441985 4.42733416
9.26415000 7.15153015 9.48223416
10.80817500 8.00673650 1.89337345
10.80817500 8.03921350 6.94827345
--------------------------------------------------------------------------------------------------------
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 1.1852: real time 1.1861
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 10012 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
First call to EWALD: gamma= 0.161
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0755: real time 0.0755
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.1084: real time 0.1087
SETDIJ: cpu time 0.0793: real time 0.0794
EDDAV: cpu time 34.6843: real time 34.7670
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 1.6412: real time 1.6408
MIXING: cpu time 0.0361: real time 0.0360
--------------------------------------------
LOOP: cpu time 36.5547: real time 36.6372
eigenvalue-minimisations : 10462
total energy-change (2. order) :-0.9533769E+03 (-0.1186772E+03)
number of electron 511.9999999 magnetization
augmentation part -8.0595415 magnetization
Broyden mixing:
rms(total) = 0.21791E+01 rms(broyden)= 0.21789E+01
rms(prec ) = 0.22226E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.26495469
-Hartree energ DENC = -2058.27941485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.02399229
PAW double counting = 85193.91458457 -84115.25067187
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1103.93977268
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.37689432 eV
energy without entropy = -953.37689432 energy(sigma->0) = -953.37689432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
POTLOK: cpu time 0.0933: real time 0.0934
SETDIJ: cpu time 0.0814: real time 0.0815
EDDAV: cpu time 34.8244: real time 34.9002
DOS: cpu time 0.0052: real time 0.0056
CHARGE: cpu time 1.5528: real time 1.5547
MIXING: cpu time 0.0640: real time 0.0641
--------------------------------------------
LOOP: cpu time 36.6210: real time 36.6995
eigenvalue-minimisations : 10654
total energy-change (2. order) :-0.1086588E+02 (-0.1226757E+02)
number of electron 511.9999998 magnetization
augmentation part -7.7956529 magnetization
Broyden mixing:
rms(total) = 0.16371E+01 rms(broyden)= 0.16371E+01
rms(prec ) = 0.16588E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7332
1.7332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.26495469
-Hartree energ DENC = -2039.92007624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.74990531
PAW double counting = 80489.96814646 -79411.17144391
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1075.85584906
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.24277647 eV
energy without entropy = -964.24277647 energy(sigma->0) = -964.24277647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
POTLOK: cpu time 0.0869: real time 0.0869
SETDIJ: cpu time 0.0795: real time 0.0794
EDDAV: cpu time 34.7137: real time 34.7750
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 1.4601: real time 1.4613
MIXING: cpu time 0.0201: real time 0.0202
--------------------------------------------
LOOP: cpu time 36.3656: real time 36.4280
eigenvalue-minimisations : 10543
total energy-change (2. order) : 0.4005279E+00 (-0.3637505E+00)
number of electron 511.9999999 magnetization
augmentation part -7.9003478 magnetization
Broyden mixing:
rms(total) = 0.55034E+00 rms(broyden)= 0.55034E+00
rms(prec ) = 0.55154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7329
0.9832 2.4825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.26495469
-Hartree energ DENC = -2062.08307368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.38773868
PAW double counting = 70739.43686121 -69661.06018491
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1097.20156729
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.84224857 eV
energy without entropy = -963.84224857 energy(sigma->0) = -963.84224857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
POTLOK: cpu time 0.0765: real time 0.0766
SETDIJ: cpu time 0.0804: real time 0.0805
EDDAV: cpu time 35.6628: real time 35.7488
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 1.5695: real time 1.5710
MIXING: cpu time 0.0394: real time 0.0395
--------------------------------------------
LOOP: cpu time 37.4341: real time 37.5219
eigenvalue-minimisations : 10944
total energy-change (2. order) :-0.5987692E-01 (-0.6012247E-01)
number of electron 511.9999999 magnetization
augmentation part -7.9156994 magnetization
Broyden mixing:
rms(total) = 0.10435E+00 rms(broyden)= 0.10435E+00
rms(prec ) = 0.11909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6078
2.4892 0.9975 1.3366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.26495469
-Hartree energ DENC = -2062.70252066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.42924981
PAW double counting = 66202.05314109 -65123.85883338
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1097.90199481
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.90212549 eV
energy without entropy = -963.90212549 energy(sigma->0) = -963.90212549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
POTLOK: cpu time 0.0953: real time 0.0956
SETDIJ: cpu time 0.0813: real time 0.0814
EDDAV: cpu time 34.6467: real time 34.7280
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 1.5780: real time 1.5806
MIXING: cpu time 0.0560: real time 0.0561
--------------------------------------------
LOOP: cpu time 36.4627: real time 36.5471
eigenvalue-minimisations : 10488
total energy-change (2. order) : 0.2311062E-01 (-0.9133081E-02)
number of electron 511.9999999 magnetization
augmentation part -7.8791123 magnetization
Broyden mixing:
rms(total) = 0.38346E-01 rms(broyden)= 0.38338E-01
rms(prec ) = 0.40288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6210
2.6064 0.9713 1.4531 1.4531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.26495469
-Hartree energ DENC = -2057.90558451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.06274477
PAW double counting = 65972.70217772 -64894.49519403
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1093.48199833
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87901487 eV
energy without entropy = -963.87901487 energy(sigma->0) = -963.87901487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0819: real time 0.0821
SETDIJ: cpu time 0.0821: real time 0.0822
EDDAV: cpu time 34.5046: real time 34.5828
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 1.5726: real time 1.5743
MIXING: cpu time 0.0520: real time 0.0521
--------------------------------------------
LOOP: cpu time 36.2987: real time 36.3790
eigenvalue-minimisations : 10415
total energy-change (2. order) :-0.3694012E-03 (-0.1241209E-02)
number of electron 511.9999999 magnetization
augmentation part -7.8839429 magnetization
Broyden mixing:
rms(total) = 0.11926E-01 rms(broyden)= 0.11924E-01
rms(prec ) = 0.12910E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5474
2.5537 1.5411 1.5411 1.0506 1.0506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.26495469
-Hartree energ DENC = -2059.07010930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.14947312
PAW double counting = 65827.71871437 -64749.51607072
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.56376541
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87938427 eV
energy without entropy = -963.87938427 energy(sigma->0) = -963.87938427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0885: real time 0.0886
SETDIJ: cpu time 0.0815: real time 0.0817
EDDAV: cpu time 35.0371: real time 35.1398
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 1.5802: real time 1.5817
MIXING: cpu time 0.0699: real time 0.0705
--------------------------------------------
LOOP: cpu time 36.8627: real time 36.9678
eigenvalue-minimisations : 10664
total energy-change (2. order) : 0.9985686E-04 (-0.1182510E-03)
number of electron 511.9999999 magnetization
augmentation part -7.8827751 magnetization
Broyden mixing:
rms(total) = 0.30117E-02 rms(broyden)= 0.30110E-02
rms(prec ) = 0.32029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4942
2.5710 1.6664 1.6664 0.9183 1.0716 1.0716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.26495469
-Hartree energ DENC = -2058.81356103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13143215
PAW double counting = 65883.99602655 -64805.78749269
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.31946777
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87928441 eV
energy without entropy = -963.87928441 energy(sigma->0) = -963.87928441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0931: real time 0.0932
SETDIJ: cpu time 0.0813: real time 0.0814
EDDAV: cpu time 34.5870: real time 34.6612
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 1.5470: real time 1.5483
MIXING: cpu time 0.0402: real time 0.0402
--------------------------------------------
LOOP: cpu time 36.3538: real time 36.4295
eigenvalue-minimisations : 10480
total energy-change (2. order) :-0.8314780E-05 (-0.1267794E-04)
number of electron 511.9999999 magnetization
augmentation part -7.8827251 magnetization
Broyden mixing:
rms(total) = 0.15331E-02 rms(broyden)= 0.15329E-02
rms(prec ) = 0.16631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4463
2.5489 1.6585 1.6585 0.9892 0.9892 1.1397 1.1397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.26495469
-Hartree energ DENC = -2058.81351591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13184543
PAW double counting = 65885.82162638 -64807.61195540
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.31786393
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87929273 eV
energy without entropy = -963.87929273 energy(sigma->0) = -963.87929273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0927: real time 0.0929
SETDIJ: cpu time 0.0804: real time 0.0804
EDDAV: cpu time 34.3689: real time 34.4330
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 1.5375: real time 1.5391
MIXING: cpu time 0.0595: real time 0.0595
--------------------------------------------
LOOP: cpu time 36.1444: real time 36.2103
eigenvalue-minimisations : 10560
total energy-change (2. order) : 0.7715569E-06 (-0.2122478E-05)
number of electron 511.9999999 magnetization
augmentation part -7.8823075 magnetization
Broyden mixing:
rms(total) = 0.64292E-03 rms(broyden)= 0.64277E-03
rms(prec ) = 0.66905E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
2.5504 1.9050 1.9050 0.9605 1.0280 1.1798 1.1284 1.1284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.26495469
-Hartree energ DENC = -2058.76850531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12881434
PAW double counting = 65894.95921736 -64816.74857600
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.27491480
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87929195 eV
energy without entropy = -963.87929195 energy(sigma->0) = -963.87929195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0916: real time 0.0917
SETDIJ: cpu time 0.0810: real time 0.0811
EDDAV: cpu time 33.8568: real time 33.9292
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 1.5399: real time 1.5411
MIXING: cpu time 0.0650: real time 0.0652
--------------------------------------------
LOOP: cpu time 35.6397: real time 35.7136
eigenvalue-minimisations : 10383
total energy-change (2. order) : 0.3536745E-06 (-0.2961010E-06)
number of electron 511.9999999 magnetization
augmentation part -7.8824236 magnetization
Broyden mixing:
rms(total) = 0.24346E-03 rms(broyden)= 0.24344E-03
rms(prec ) = 0.26176E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
2.5240 2.5240 1.6030 1.6030 1.0604 1.0604 0.9585 0.9585 0.9651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.26495469
-Hartree energ DENC = -2058.77859227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12991053
PAW double counting = 65898.70233233 -64820.49110704
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.28332200
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87929160 eV
energy without entropy = -963.87929160 energy(sigma->0) = -963.87929160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0857: real time 0.0859
SETDIJ: cpu time 0.0811: real time 0.0812
EDDAV: cpu time 33.5559: real time 33.6346
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 1.4972: real time 1.4994
MIXING: cpu time 0.0628: real time 0.0629
--------------------------------------------
LOOP: cpu time 35.2881: real time 35.3693
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.1046519E-06 (-0.4279790E-07)
number of electron 511.9999999 magnetization
augmentation part -7.8823415 magnetization
Broyden mixing:
rms(total) = 0.70727E-04 rms(broyden)= 0.70709E-04
rms(prec ) = 0.75107E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4548
2.6084 2.6084 1.6459 1.6459 1.0559 1.0559 0.9269 0.9269 1.0372 1.0372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.26495469
-Hartree energ DENC = -2058.76333870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12891092
PAW double counting = 65900.47452571 -64822.26302143
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.26878894
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87929171 eV
energy without entropy = -963.87929171 energy(sigma->0) = -963.87929171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0879: real time 0.0879
SETDIJ: cpu time 0.0811: real time 0.0814
EDDAV: cpu time 35.4563: real time 35.5437
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 1.5907: real time 1.5925
MIXING: cpu time 0.0832: real time 0.0833
--------------------------------------------
LOOP: cpu time 37.3046: real time 37.3942
eigenvalue-minimisations : 10839
total energy-change (2. order) : 0.4598337E-07 (-0.4593903E-08)
number of electron 511.9999999 magnetization
augmentation part -7.8823285 magnetization
Broyden mixing:
rms(total) = 0.56213E-04 rms(broyden)= 0.56209E-04
rms(prec ) = 0.60317E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4917
2.7305 2.5547 2.0332 1.5630 1.5630 1.0463 1.0463 1.1496 0.9647 0.9647
0.7930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.26495469
-Hartree energ DENC = -2058.76476360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12905376
PAW double counting = 65900.54257891 -64822.33106892
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.27006535
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87929166 eV
energy without entropy = -963.87929166 energy(sigma->0) = -963.87929166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0893: real time 0.0894
SETDIJ: cpu time 0.0819: real time 0.0819
EDDAV: cpu time 33.9942: real time 34.0806
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 1.5769: real time 1.5785
MIXING: cpu time 0.0675: real time 0.0676
--------------------------------------------
LOOP: cpu time 35.8152: real time 35.9036
eigenvalue-minimisations : 10248
total energy-change (2. order) : 0.8005168E-07 (-0.2844779E-08)
number of electron 511.9999999 magnetization
augmentation part -7.8823592 magnetization
Broyden mixing:
rms(total) = 0.18337E-04 rms(broyden)= 0.18332E-04
rms(prec ) = 0.21253E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4519
2.6289 2.4183 2.2564 1.6980 1.0183 1.0183 1.2601 1.2601 1.0849 0.9654
0.9654 0.8482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.26495469
-Hartree energ DENC = -2058.76891940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12938155
PAW double counting = 65900.40592337 -64822.19445260
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.27393265
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87929158 eV
energy without entropy = -963.87929158 energy(sigma->0) = -963.87929158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.0921: real time 0.0922
SETDIJ: cpu time 0.0817: real time 0.0819
EDDAV: cpu time 31.2013: real time 31.2863
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 1.5592: real time 1.5612
MIXING: cpu time 0.0818: real time 0.0823
--------------------------------------------
LOOP: cpu time 33.0215: real time 33.1093
eigenvalue-minimisations : 9078
total energy-change (2. order) :-0.3300624E-07 (-0.5805877E-09)
number of electron 511.9999999 magnetization
augmentation part -7.8823488 magnetization
Broyden mixing:
rms(total) = 0.48139E-05 rms(broyden)= 0.48126E-05
rms(prec ) = 0.56047E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4916
2.6660 2.6660 2.4614 1.6316 1.6316 1.2565 1.2565 1.0352 1.0352 1.0341
0.9292 0.9292 0.8587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.26495469
-Hartree energ DENC = -2058.76740828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12926397
PAW double counting = 65900.30582033 -64822.09435653
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.27254604
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87929161 eV
energy without entropy = -963.87929161 energy(sigma->0) = -963.87929161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.0864: real time 0.0864
SETDIJ: cpu time 0.0834: real time 0.0835
EDDAV: cpu time 23.0682: real time 23.1174
DOS: cpu time 0.0056: real time 0.0056
CHARGE: cpu time 1.5661: real time 1.5675
MIXING: cpu time 0.0654: real time 0.0655
--------------------------------------------
LOOP: cpu time 24.8751: real time 24.9260
eigenvalue-minimisations : 5784
total energy-change (2. order) : 0.9507630E-08 (-0.4187720E-10)
number of electron 511.9999999 magnetization
augmentation part -7.8823484 magnetization
Broyden mixing:
rms(total) = 0.31266E-05 rms(broyden)= 0.31264E-05
rms(prec ) = 0.37197E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4821
2.7323 2.5486 2.4318 1.7953 1.7953 1.3151 1.3151 1.0352 1.0352 1.0079
0.9658 0.9658 0.9032 0.9032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.26495469
-Hartree energ DENC = -2058.76753739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12927559
PAW double counting = 65900.31943413 -64822.10797218
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.27266540
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87929160 eV
energy without entropy = -963.87929160 energy(sigma->0) = -963.87929160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.0912: real time 0.0914
SETDIJ: cpu time 0.0824: real time 0.0825
EDDAV: cpu time 22.9692: real time 23.0332
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 1.5732: real time 1.5745
MIXING: cpu time 0.0876: real time 0.0878
--------------------------------------------
LOOP: cpu time 24.8091: real time 24.8749
eigenvalue-minimisations : 5744
total energy-change (2. order) : 0.1989065E-08 (-0.1605397E-10)
number of electron 511.9999999 magnetization
augmentation part -7.8823485 magnetization
Broyden mixing:
rms(total) = 0.13469E-05 rms(broyden)= 0.13468E-05
rms(prec ) = 0.15563E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4530
2.6707 2.5595 2.4892 1.6531 1.6531 1.3738 1.3738 1.1485 1.1485 1.0110
1.0110 0.8168 1.0020 0.9424 0.9424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.26495469
-Hartree energ DENC = -2058.76760220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12928075
PAW double counting = 65900.31615209 -64822.10468905
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.27272396
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87929160 eV
energy without entropy = -963.87929160 energy(sigma->0) = -963.87929160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.0951: real time 0.0954
SETDIJ: cpu time 0.0821: real time 0.0822
EDDAV: cpu time 22.8980: real time 22.9569
DOS: cpu time 0.0055: real time 0.0056
--------------------------------------------
LOOP: cpu time 23.0807: real time 23.1399
eigenvalue-minimisations : 5719
total energy-change (2. order) : 0.1484750E-09 (-0.7985568E-11)
number of electron 511.9999999 magnetization
augmentation part -7.8823485 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.26495469
-Hartree energ DENC = -2058.76761840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12928209
PAW double counting = 65900.31641956 -64822.10495619
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.27273848
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87929160 eV
energy without entropy = -963.87929160 energy(sigma->0) = -963.87929160
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991
(the norm of the test charge is 1.0000)
1 -80.5180 2 -80.5179 3 -80.4755 4 -80.4755 5 -80.5179
6 -80.5179 7 -80.4755 8 -80.4755 9 -80.5180 10 -80.5180
11 -80.4755 12 -80.4755 13 -80.5180 14 -80.5180 15 -80.4755
16 -80.4755 17 -80.5180 18 -80.5179 19 -80.4755 20 -80.4755
21 -80.5179 22 -80.5179 23 -80.4755 24 -80.4755 25 -80.5180
26 -80.5180 27 -80.4755 28 -80.4755 29 -80.5180 30 -80.5180
31 -80.4755 32 -80.4755 33 -80.5180 34 -80.5179 35 -80.4755
36 -80.4755 37 -80.5179 38 -80.5179 39 -80.4755 40 -80.4755
41 -80.5180 42 -80.5180 43 -80.4755 44 -80.4755 45 -80.5180
46 -80.5180 47 -80.4755 48 -80.4755 49 -80.5180 50 -80.5179
51 -80.4755 52 -80.4755 53 -80.5179 54 -80.5179 55 -80.4755
56 -80.4755 57 -80.5180 58 -80.5180 59 -80.4755 60 -80.4755
61 -80.5180 62 -80.5180 63 -80.4755 64 -80.4755 65 -44.9024
66 -44.9024 67 -44.9632 68 -44.9632 69 -44.9024 70 -44.9024
71 -44.9632 72 -44.9632 73 -44.9024 74 -44.9024 75 -44.9632
76 -44.9632 77 -44.9024 78 -44.9024 79 -44.9632 80 -44.9632
81 -44.9024 82 -44.9024 83 -44.9632 84 -44.9632 85 -44.9024
86 -44.9024 87 -44.9632 88 -44.9632 89 -44.9024 90 -44.9024
91 -44.9632 92 -44.9632 93 -44.9024 94 -44.9024 95 -44.9632
96 -44.9632 97 -44.9024 98 -44.9024 99 -44.9632 100 -44.9632
101 -44.9024 102 -44.9024 103 -44.9632 104 -44.9632 105 -44.9024
106 -44.9024 107 -44.9632 108 -44.9632 109 -44.9024 110 -44.9024
111 -44.9632 112 -44.9632 113 -44.9024 114 -44.9024 115 -44.9632
116 -44.9632 117 -44.9024 118 -44.9024 119 -44.9632 120 -44.9632
121 -44.9024 122 -44.9024 123 -44.9632 124 -44.9632 125 -44.9024
126 -44.9024 127 -44.9632 128 -44.9632
E-fermi : 8.9924 XC(G=0): -11.3152 alpha+bet :-16.2924
Fermi energy: 8.9923602386
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -7.3381 2.00000
2 -6.5397 2.00000
3 -6.5397 2.00000
4 -6.2808 2.00000
5 -6.2808 2.00000
6 -6.1697 2.00000
7 -6.1338 2.00000
8 -5.5222 2.00000
9 -5.5222 2.00000
10 -5.5222 2.00000
11 -5.5222 2.00000
12 -5.4044 2.00000
13 -5.4044 2.00000
14 -5.3602 2.00000
15 -5.3602 2.00000
16 -5.1537 2.00000
17 -5.1537 2.00000
18 -5.1174 2.00000
19 -5.1174 2.00000
20 -4.4504 2.00000
21 -4.4504 2.00000
22 -4.4504 2.00000
23 -4.4504 2.00000
24 -4.4002 2.00000
25 -4.4002 2.00000
26 -4.4002 2.00000
27 -4.4002 2.00000
28 -4.3533 2.00000
29 -4.3533 2.00000
30 -3.9686 2.00000
31 -3.9457 2.00000
32 -3.9457 2.00000
33 -3.8066 2.00000
34 -3.4534 2.00000
35 -3.4534 2.00000
36 -3.4276 2.00000
37 -3.4276 2.00000
38 -3.4151 2.00000
39 -3.3649 2.00000
40 -3.3649 2.00000
41 -3.3043 2.00000
42 -3.3043 2.00000
43 -3.1798 2.00000
44 -3.1644 2.00000
45 -3.1644 2.00000
46 -3.1570 2.00000
47 -3.1570 2.00000
48 -2.9601 2.00000
49 -2.9601 2.00000
50 -2.9008 2.00000
51 -2.9008 2.00000
52 -2.7457 2.00000
53 -2.7457 2.00000
54 -2.4732 2.00000
55 -2.4732 2.00000
56 -2.4732 2.00000
57 -2.4732 2.00000
58 -2.4623 2.00000
59 -2.4623 2.00000
60 -2.4132 2.00000
61 -2.4132 2.00000
62 -2.4057 2.00000
63 -2.1504 2.00000
64 -2.1504 2.00000
65 -0.4864 2.00000
66 -0.4278 2.00000
67 -0.4192 2.00000
68 -0.4192 2.00000
69 -0.1636 2.00000
70 -0.1070 2.00000
71 -0.1070 2.00000
72 0.2163 2.00000
73 0.2163 2.00000
74 0.2185 2.00000
75 0.2185 2.00000
76 0.4168 2.00000
77 0.4168 2.00000
78 0.4880 2.00000
79 0.4880 2.00000
80 0.8342 2.00000
81 0.8342 2.00000
82 0.8461 2.00000
83 0.8461 2.00000
84 0.8461 2.00000
85 0.8461 2.00000
86 0.9984 2.00000
87 0.9984 2.00000
88 1.0631 2.00000
89 1.0631 2.00000
90 1.1000 2.00000
91 1.2448 2.00000
92 1.2448 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 2.5767: real time 2.5794
FORLOC: cpu time 0.0263: real time 0.0263
FORNL : cpu time 16.2403: real time 16.2380
STRESS: cpu time 27.7240: real time 27.7785
FORCOR: cpu time 0.0692: real time 0.0693
FORHAR: cpu time 0.0204: real time 0.0205
MIXING: cpu time 0.1060: real time 0.1060
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 710.18971 710.18971 710.18971
Ewald -6064.04984 -6093.64881 -6001.73429 0.00000 0.00213 -0.00000
Hartree 677.14492 666.44786 715.17499 0.00000 0.00019 -0.00000
E(xc) -1819.63225 -1819.54306 -1817.95643 -0.00000 -0.00001 0.00000
Local -1311.80212 -1271.15811 -1403.36689 -0.00000 -0.00219 0.00000
n-local 2164.15646 2162.60276 2149.94016 -0.00000 0.00033 0.00000
augment -367.38249 -367.21991 -366.67394 -0.00000 -0.00002 0.00000
Kinetic 6014.85454 6011.65687 6015.23513 0.00000 -0.00026 -0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.47895 -0.67269 0.80843 -0.00000 0.00017 0.00000
in kB 4.17251 -0.80680 0.96959 -0.00000 0.00020 0.00000
external pressure = 1.45 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1335.86
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.54402 0.89889 2.52656 0.000000 -0.469797 0.006708
1.54402 4.44976 7.58146 -0.000000 0.469882 0.006701
0.00000 10.69020 10.10832 0.000000 0.414737 0.009827
0.00000 0.00710 5.05342 0.000000 -0.414685 0.009839
0.00000 3.57322 2.52656 -0.000000 -0.469898 0.006699
0.00000 1.77543 7.58146 0.000000 0.469926 0.006710
1.54402 2.66722 10.10832 -0.000000 0.414732 0.009841
1.54402 2.68143 5.05342 0.000000 -0.414747 0.009830
1.54402 6.24754 2.52656 0.000000 -0.469890 0.006701
1.54402 9.79841 7.58146 0.000000 0.469921 0.006695
0.00000 5.34155 10.10832 0.000000 0.414730 0.009835
0.00000 5.35575 5.05342 0.000000 -0.414738 0.009834
0.00000 8.92187 2.52656 -0.000000 -0.469893 0.006696
0.00000 7.12408 7.58146 -0.000000 0.469881 0.006705
1.54402 8.01587 10.10832 -0.000000 0.414734 0.009833
1.54402 8.03008 5.05342 0.000000 -0.414742 0.009833
4.63208 0.89889 2.52656 0.000000 -0.469797 0.006708
4.63208 4.44976 7.58146 0.000000 0.469882 0.006701
3.08805 10.69020 10.10832 -0.000000 0.414737 0.009827
3.08805 0.00710 5.05342 0.000000 -0.414685 0.009839
3.08805 3.57322 2.52656 0.000000 -0.469898 0.006699
3.08805 1.77543 7.58146 -0.000000 0.469926 0.006710
4.63208 2.66722 10.10832 0.000000 0.414732 0.009841
4.63208 2.68143 5.05342 -0.000000 -0.414747 0.009830
4.63208 6.24754 2.52656 0.000000 -0.469890 0.006701
4.63208 9.79841 7.58146 -0.000000 0.469921 0.006695
3.08805 5.34155 10.10832 -0.000000 0.414730 0.009835
3.08805 5.35575 5.05342 -0.000000 -0.414738 0.009834
3.08805 8.92187 2.52656 0.000000 -0.469893 0.006696
3.08805 7.12408 7.58146 0.000000 0.469881 0.006705
4.63208 8.01587 10.10832 0.000000 0.414734 0.009833
4.63208 8.03008 5.05342 0.000000 -0.414742 0.009833
7.72012 0.89889 2.52656 -0.000000 -0.469797 0.006708
7.72012 4.44976 7.58146 -0.000000 0.469882 0.006701
6.17610 10.69020 10.10832 0.000000 0.414737 0.009827
6.17610 0.00710 5.05342 0.000000 -0.414685 0.009839
6.17610 3.57322 2.52656 -0.000000 -0.469898 0.006699
6.17610 1.77543 7.58146 0.000000 0.469926 0.006710
7.72012 2.66722 10.10832 -0.000000 0.414732 0.009841
7.72012 2.68143 5.05342 0.000000 -0.414747 0.009830
7.72012 6.24754 2.52656 0.000000 -0.469890 0.006701
7.72012 9.79841 7.58146 0.000000 0.469921 0.006695
6.17610 5.34155 10.10832 0.000000 0.414730 0.009835
6.17610 5.35575 5.05342 0.000000 -0.414738 0.009834
6.17610 8.92187 2.52656 -0.000000 -0.469893 0.006696
6.17610 7.12408 7.58146 -0.000000 0.469881 0.006705
7.72012 8.01587 10.10832 -0.000000 0.414734 0.009833
7.72012 8.03008 5.05342 -0.000000 -0.414742 0.009833
10.80818 0.89889 2.52656 0.000000 -0.469797 0.006708
10.80818 4.44976 7.58146 0.000000 0.469882 0.006701
9.26415 10.69020 10.10832 -0.000000 0.414737 0.009827
9.26415 0.00710 5.05342 -0.000000 -0.414685 0.009839
9.26415 3.57322 2.52656 0.000000 -0.469898 0.006699
9.26415 1.77543 7.58146 -0.000000 0.469926 0.006710
10.80818 2.66722 10.10832 0.000000 0.414732 0.009841
10.80818 2.68143 5.05342 -0.000000 -0.414747 0.009830
10.80818 6.24754 2.52656 0.000000 -0.469890 0.006701
10.80818 9.79841 7.58146 -0.000000 0.469921 0.006695
9.26415 5.34155 10.10832 -0.000000 0.414730 0.009835
9.26415 5.35575 5.05342 -0.000000 -0.414738 0.009834
9.26415 8.92187 2.52656 0.000000 -0.469893 0.006696
9.26415 7.12408 7.58146 0.000000 0.469881 0.006705
10.80818 8.01587 10.10832 0.000000 0.414734 0.009833
10.80818 8.03008 5.05342 0.000000 -0.414742 0.009833
1.54402 0.87144 4.42733 -0.000000 0.503266 -0.011686
1.54402 4.47721 9.48223 0.000000 -0.503267 -0.011685
0.00000 10.68106 1.89337 0.000000 0.439060 -0.004863
0.00000 0.01624 6.94827 -0.000000 -0.439194 -0.004854
0.00000 3.54577 4.42733 -0.000000 0.503270 -0.011683
0.00000 1.80288 9.48223 0.000000 -0.503272 -0.011683
1.54402 2.65809 1.89337 0.000000 0.439057 -0.004842
1.54402 2.69056 6.94827 0.000000 -0.439083 -0.004851
1.54402 6.22009 4.42733 -0.000000 0.503273 -0.011683
1.54402 9.82586 9.48223 -0.000000 -0.503272 -0.011681
0.00000 5.33241 1.89337 0.000000 0.439095 -0.004852
0.00000 5.36489 6.94827 -0.000000 -0.439085 -0.004853
0.00000 8.89442 4.42733 -0.000000 0.503254 -0.011682
0.00000 7.15153 9.48223 -0.000000 -0.503267 -0.011684
1.54402 8.00674 1.89337 -0.000000 0.439093 -0.004849
1.54402 8.03921 6.94827 0.000000 -0.439082 -0.004856
4.63208 0.87144 4.42733 -0.000000 0.503266 -0.011686
4.63208 4.47721 9.48223 0.000000 -0.503267 -0.011685
3.08805 10.68106 1.89337 -0.000000 0.439060 -0.004863
3.08805 0.01624 6.94827 0.000000 -0.439194 -0.004854
3.08805 3.54577 4.42733 -0.000000 0.503270 -0.011683
3.08805 1.80288 9.48223 0.000000 -0.503272 -0.011683
4.63208 2.65809 1.89337 -0.000000 0.439057 -0.004842
4.63208 2.69056 6.94827 -0.000000 -0.439083 -0.004851
4.63208 6.22009 4.42733 -0.000000 0.503273 -0.011683
4.63208 9.82586 9.48223 -0.000000 -0.503272 -0.011681
3.08805 5.33241 1.89337 -0.000000 0.439095 -0.004852
3.08805 5.36489 6.94827 0.000000 -0.439085 -0.004853
3.08805 8.89442 4.42733 -0.000000 0.503254 -0.011682
3.08805 7.15153 9.48223 0.000000 -0.503267 -0.011684
4.63208 8.00674 1.89337 0.000000 0.439093 -0.004849
4.63208 8.03921 6.94827 -0.000000 -0.439082 -0.004856
7.72012 0.87144 4.42733 -0.000000 0.503266 -0.011686
7.72012 4.47721 9.48223 0.000000 -0.503267 -0.011685
6.17610 10.68106 1.89337 -0.000000 0.439060 -0.004863
6.17610 0.01624 6.94827 -0.000000 -0.439194 -0.004854
6.17610 3.54577 4.42733 -0.000000 0.503270 -0.011683
6.17610 1.80288 9.48223 0.000000 -0.503272 -0.011683
7.72012 2.65809 1.89337 -0.000000 0.439057 -0.004842
7.72012 2.69056 6.94827 0.000000 -0.439083 -0.004851
7.72012 6.22009 4.42733 -0.000000 0.503273 -0.011683
7.72012 9.82586 9.48223 0.000000 -0.503272 -0.011681
6.17610 5.33241 1.89337 -0.000000 0.439095 -0.004852
6.17610 5.36489 6.94827 -0.000000 -0.439085 -0.004853
6.17610 8.89442 4.42733 -0.000000 0.503254 -0.011682
6.17610 7.15153 9.48223 0.000000 -0.503267 -0.011684
7.72012 8.00674 1.89337 -0.000000 0.439093 -0.004849
7.72012 8.03921 6.94827 0.000000 -0.439082 -0.004856
10.80818 0.87144 4.42733 -0.000000 0.503266 -0.011686
10.80818 4.47721 9.48223 0.000000 -0.503267 -0.011685
9.26415 10.68106 1.89337 0.000000 0.439060 -0.004863
9.26415 0.01624 6.94827 0.000000 -0.439194 -0.004854
9.26415 3.54577 4.42733 -0.000000 0.503270 -0.011683
9.26415 1.80288 9.48223 0.000000 -0.503272 -0.011683
10.80818 2.65809 1.89337 0.000000 0.439057 -0.004842
10.80818 2.69056 6.94827 -0.000000 -0.439083 -0.004851
10.80818 6.22009 4.42733 -0.000000 0.503273 -0.011683
10.80818 9.82586 9.48223 -0.000000 -0.503272 -0.011681
9.26415 5.33241 1.89337 -0.000000 0.439095 -0.004852
9.26415 5.36489 6.94827 0.000000 -0.439085 -0.004853
9.26415 8.89442 4.42733 -0.000000 0.503254 -0.011682
9.26415 7.15153 9.48223 -0.000000 -0.503267 -0.011684
10.80818 8.00674 1.89337 -0.000000 0.439093 -0.004849
10.80818 8.03921 6.94827 -0.000000 -0.439082 -0.004856
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 0.007474
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -963.87929160 eV
energy without entropy= -963.87929160 energy(sigma->0) = -963.87929160
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2548: real time 0.2550
--------------------------------------------------------------------------------------------------------
stress matrix after NEB project (eV)
3.47895 -0.00000 0.00000
-0.00000 -0.67269 0.00017
0.00000 0.00017 0.80843
FORCES: max atom, RMS 0.503408 0.458033
FORCE total and by dimension 5.182054 0.503273
Stress total and by dimension 3.634436 3.478945
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
HAMIL1: cpu time 592.1864: real time 592.8918
LRDIAG: cpu time 7.6670: real time 7.6719
LRDIIS: cpu time 43.0165: real time 43.0643
--------------------------------------------
LOOP: cpu time 642.8701: real time 643.6281
free energy TOTEN = -2843.23824754 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
HAMIL1: cpu time 536.7854: real time 537.2765
LRDIAG: cpu time 8.9754: real time 8.9885
LRDIIS: cpu time 28.0501: real time 28.1138
--------------------------------------------
LOOP: cpu time 573.8110: real time 574.3789
free energy TOTEN = -1861.10792006 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
HAMIL1: cpu time 569.6928: real time 570.7276
LRDIAG: cpu time 5.4194: real time 5.4246
LRDIIS: cpu time 28.0810: real time 28.1408
--------------------------------------------
LOOP: cpu time 603.1931: real time 604.2928
free energy TOTEN = -1865.23939780 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
LRDIAG: cpu time 5.4708: real time 5.4763
LRDIIS: cpu time 29.5344: real time 29.5975
--------------------------------------------
LOOP: cpu time 35.0052: real time 35.0738
free energy TOTEN = -1865.44446262 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
LRDIAG: cpu time 5.7076: real time 5.7146
LRDIIS: cpu time 30.7163: real time 30.8206
--------------------------------------------
LOOP: cpu time 36.4240: real time 36.5353
free energy TOTEN = -1865.45489209 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
LRDIAG: cpu time 5.7580: real time 5.7647
LRDIIS: cpu time 32.4367: real time 32.5119
--------------------------------------------
LOOP: cpu time 38.1948: real time 38.2766
free energy TOTEN = -1865.45541913 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
LRDIAG: cpu time 5.6708: real time 5.6778
LRDIIS: cpu time 34.2864: real time 34.3567
--------------------------------------------
LOOP: cpu time 39.9572: real time 40.0345
free energy TOTEN = -1865.45541956 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
LRDIAG: cpu time 5.7531: real time 5.7586
LRDIIS: cpu time 35.6313: real time 35.7121
--------------------------------------------
LOOP: cpu time 41.3844: real time 41.4707
free energy TOTEN = -1865.45683500 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
LRDIAG: cpu time 5.7761: real time 5.7854
LRDIIS: cpu time 36.8884: real time 36.9659
--------------------------------------------
LOOP: cpu time 42.6643: real time 42.7512
free energy TOTEN = -1865.45411084 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
HAMIL1: cpu time 588.5282: real time 589.1820
LRDIAG: cpu time 8.3399: real time 8.3391
LRDIIS: cpu time 44.1467: real time 44.1815
--------------------------------------------
LOOP: cpu time 641.0150: real time 641.7028
free energy TOTEN = -2782.73698420 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
HAMIL1: cpu time 604.9361: real time 605.4575
LRDIAG: cpu time 9.4548: real time 9.4572
LRDIIS: cpu time 27.5585: real time 27.6103
--------------------------------------------
LOOP: cpu time 641.9494: real time 642.5249
free energy TOTEN = -1865.60442350 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
HAMIL1: cpu time 606.0729: real time 606.7233
LRDIAG: cpu time 5.4084: real time 5.4131
LRDIIS: cpu time 28.2394: real time 28.2883
--------------------------------------------
LOOP: cpu time 639.7206: real time 640.4246
free energy TOTEN = -1869.49548833 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
LRDIAG: cpu time 5.4048: real time 5.4079
LRDIIS: cpu time 29.4163: real time 29.4694
--------------------------------------------
LOOP: cpu time 34.8212: real time 34.8774
free energy TOTEN = -1870.28687839 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
LRDIAG: cpu time 5.9169: real time 5.9181
LRDIIS: cpu time 30.2645: real time 30.3193
--------------------------------------------
LOOP: cpu time 36.1814: real time 36.2374
free energy TOTEN = -1870.37782682 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
LRDIAG: cpu time 5.5277: real time 5.5320
LRDIIS: cpu time 31.9960: real time 32.0675
--------------------------------------------
LOOP: cpu time 37.5237: real time 37.5995
free energy TOTEN = -1870.17950296 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
LRDIAG: cpu time 5.4377: real time 5.4463
LRDIIS: cpu time 34.3487: real time 34.4255
--------------------------------------------
LOOP: cpu time 39.7865: real time 39.8719
free energy TOTEN = -1870.20292580 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
LRDIAG: cpu time 5.7127: real time 5.7183
LRDIIS: cpu time 35.6585: real time 35.7309
--------------------------------------------
LOOP: cpu time 41.3710: real time 41.4490
free energy TOTEN = -1870.34343896 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
LRDIAG: cpu time 5.5541: real time 5.5611
LRDIIS: cpu time 36.5881: real time 36.6633
--------------------------------------------
LOOP: cpu time 42.1421: real time 42.2244
free energy TOTEN = -1870.40740957 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
HAMIL1: cpu time 574.8955: real time 575.9845
LRDIAG: cpu time 8.8975: real time 8.9064
LRDIIS: cpu time 44.8486: real time 44.9488
--------------------------------------------
LOOP: cpu time 628.6418: real time 629.8398
free energy TOTEN = -2796.39200652 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
HAMIL1: cpu time 594.3912: real time 595.1212
LRDIAG: cpu time 9.1805: real time 9.1881
LRDIIS: cpu time 28.2155: real time 28.2614
--------------------------------------------
LOOP: cpu time 631.7873: real time 632.5708
free energy TOTEN = -1861.51473773 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
HAMIL1: cpu time 587.2319: real time 588.3001
LRDIAG: cpu time 5.8665: real time 5.8725
LRDIIS: cpu time 28.9198: real time 28.9777
--------------------------------------------
LOOP: cpu time 622.0180: real time 623.1502
free energy TOTEN = -1864.95372502 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
LRDIAG: cpu time 5.6255: real time 5.6301
LRDIIS: cpu time 30.3241: real time 30.3837
--------------------------------------------
LOOP: cpu time 35.9495: real time 36.0137
free energy TOTEN = -1865.01208354 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
LRDIAG: cpu time 5.7115: real time 5.7170
LRDIIS: cpu time 31.0888: real time 31.1561
--------------------------------------------
LOOP: cpu time 36.8005: real time 36.8733
free energy TOTEN = -1865.02520572 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
LRDIAG: cpu time 5.7549: real time 5.7606
LRDIIS: cpu time 32.5566: real time 32.6280
--------------------------------------------
LOOP: cpu time 38.3115: real time 38.3886
free energy TOTEN = -1865.03594221 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
LRDIAG: cpu time 5.5968: real time 5.6028
LRDIIS: cpu time 34.4214: real time 34.4928
--------------------------------------------
LOOP: cpu time 40.0181: real time 40.0956
free energy TOTEN = -1865.03902257 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
LRDIAG: cpu time 5.7389: real time 5.7439
LRDIIS: cpu time 35.5862: real time 35.6570
--------------------------------------------
LOOP: cpu time 41.3251: real time 41.4009
free energy TOTEN = -1865.04123232 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
LRDIAG: cpu time 5.7343: real time 5.7397
LRDIIS: cpu time 37.2169: real time 37.2921
--------------------------------------------
LOOP: cpu time 42.9511: real time 43.0317
free energy TOTEN = -1865.04100822 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 5.0509: real time 5.0572
HAMIL1: cpu time 13.0822: real time 13.0989
LRDIAG: cpu time 6.1521: real time 6.1554
LRDIIS: cpu time 32.2051: real time 32.2632
LRDIAG: cpu time 8.8630: real time 8.8690
--------------------------------------------
LOOP: cpu time 65.3535: real time 65.4440
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 = -22.46936818
---------------------------------------------------
free energy TOTEN = -22.46936818 eV
energy without entropy = -22.46936818
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 4.4689: real time 4.4744
HAMIL1: cpu time 12.9960: real time 13.0155
LRDIAG: cpu time 6.0976: real time 6.1039
LRDIIS: cpu time 28.6220: real time 28.6661
LRDIAG: cpu time 8.1698: real time 8.1762
--------------------------------------------
LOOP: cpu time 60.3543: real time 60.4362
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 = -23.06112911
---------------------------------------------------
free energy TOTEN = -23.06112911 eV
energy without entropy = -23.06112911
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 4.0887: real time 4.0941
HAMIL1: cpu time 12.9121: real time 12.9265
LRDIAG: cpu time 6.0288: real time 6.0336
LRDIIS: cpu time 28.7041: real time 28.7351
LRDIAG: cpu time 5.9730: real time 5.9754
--------------------------------------------
LOOP: cpu time 57.7071: real time 57.7650
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 = -23.07031267
---------------------------------------------------
free energy TOTEN = -23.07031267 eV
energy without entropy = -23.07031267
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 4.9137: real time 4.9188
HAMIL1: cpu time 12.6962: real time 12.7097
LRDIAG: cpu time 5.8646: real time 5.8683
LRDIIS: cpu time 29.1565: real time 29.1907
LRDIAG: cpu time 5.5605: real time 5.5622
--------------------------------------------
LOOP: cpu time 58.1918: real time 58.2501
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 = -23.07071790
---------------------------------------------------
free energy TOTEN = -23.07071790 eV
energy without entropy = -23.07071790
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 4.8992: real time 4.9031
HAMIL1: cpu time 12.7271: real time 12.7389
LRDIAG: cpu time 6.6964: real time 6.7002
LRDIIS: cpu time 29.4360: real time 29.4743
LRDIAG: cpu time 6.0557: real time 6.0552
--------------------------------------------
LOOP: cpu time 59.8149: real time 59.8720
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 = -23.07074487
---------------------------------------------------
free energy TOTEN = -23.07074487 eV
energy without entropy = -23.07074487
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 4.4821: real time 4.4853
HAMIL1: cpu time 12.5821: real time 12.5942
LRDIAG: cpu time 6.0250: real time 6.0293
LRDIIS: cpu time 30.6667: real time 30.7011
LRDIAG: cpu time 5.9181: real time 5.9201
--------------------------------------------
LOOP: cpu time 59.6742: real time 59.7301
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 = -23.07074687
---------------------------------------------------
free energy TOTEN = -23.07074687 eV
energy without entropy = -23.07074687
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 4.6649: real time 4.6710
HAMIL1: cpu time 13.1590: real time 13.1718
LRDIAG: cpu time 5.7946: real time 5.8019
LRDIIS: cpu time 31.0035: real time 31.0406
LRDIAG: cpu time 5.4231: real time 5.4262
--------------------------------------------
LOOP: cpu time 60.0453: real time 60.1118
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 = -23.07074790
---------------------------------------------------
free energy TOTEN = -23.07074790 eV
energy without entropy = -23.07074790
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 4.8874: real time 4.8929
HAMIL1: cpu time 12.5066: real time 12.5210
LRDIAG: cpu time 5.9213: real time 5.9262
LRDIIS: cpu time 31.1838: real time 31.2182
LRDIAG: cpu time 5.7680: real time 5.7710
--------------------------------------------
LOOP: cpu time 60.2673: real time 60.3294
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 = -23.07074837
---------------------------------------------------
free energy TOTEN = -23.07074837 eV
energy without entropy = -23.07074837
----------------------------------------- Iteration 1( 9) ---------------------------------------
POT+DIJ: cpu time 4.3305: real time 4.3361
HAMIL1: cpu time 12.3225: real time 12.3355
LRDIAG: cpu time 5.7076: real time 5.7119
LRDIIS: cpu time 31.7555: real time 31.7879
LRDIAG: cpu time 5.4085: real time 5.4106
--------------------------------------------
LOOP: cpu time 59.5248: real time 59.5822
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 = -23.07074852
---------------------------------------------------
free energy TOTEN = -23.07074852 eV
energy without entropy = -23.07074852
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 46.140 0.000 0.000
dielectric tensor component 1 : 7.250 0.000 0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 5.3339: real time 5.3418
HAMIL1: cpu time 12.7027: real time 12.7220
LRDIAG: cpu time 6.2428: real time 6.2484
LRDIIS: cpu time 31.6134: real time 31.6695
LRDIAG: cpu time 8.8815: real time 8.8884
--------------------------------------------
LOOP: cpu time 64.7746: real time 64.8705
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 = -22.51817032
---------------------------------------------------
free energy TOTEN = -22.51817032 eV
energy without entropy = -22.51817032
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 4.0890: real time 4.0970
HAMIL1: cpu time 12.9937: real time 13.0098
LRDIAG: cpu time 6.2458: real time 6.2516
LRDIIS: cpu time 28.0787: real time 28.1272
LRDIAG: cpu time 8.2682: real time 8.2730
--------------------------------------------
LOOP: cpu time 59.6756: real time 59.7588
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 = -23.10744856
---------------------------------------------------
free energy TOTEN = -23.10744856 eV
energy without entropy = -23.10744856
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 4.1774: real time 4.1853
HAMIL1: cpu time 12.2677: real time 12.2886
LRDIAG: cpu time 5.8477: real time 5.8547
LRDIIS: cpu time 28.9876: real time 29.0501
LRDIAG: cpu time 5.6717: real time 5.6790
--------------------------------------------
LOOP: cpu time 56.9524: real time 57.0579
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 = -23.11667895
---------------------------------------------------
free energy TOTEN = -23.11667895 eV
energy without entropy = -23.11667895
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 4.4250: real time 4.4327
HAMIL1: cpu time 13.1210: real time 13.1475
LRDIAG: cpu time 6.1975: real time 6.2182
LRDIIS: cpu time 29.6498: real time 29.7017
LRDIAG: cpu time 5.7464: real time 5.7509
--------------------------------------------
LOOP: cpu time 59.1402: real time 59.2513
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 = -23.11707757
---------------------------------------------------
free energy TOTEN = -23.11707757 eV
energy without entropy = -23.11707757
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 5.4570: real time 5.4674
HAMIL1: cpu time 12.6099: real time 12.6284
LRDIAG: cpu time 5.8829: real time 5.8900
LRDIIS: cpu time 29.5912: real time 29.6482
LRDIAG: cpu time 5.5517: real time 5.5577
--------------------------------------------
LOOP: cpu time 59.0929: real time 59.1918
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 = -23.11710463
---------------------------------------------------
free energy TOTEN = -23.11710463 eV
energy without entropy = -23.11710463
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 4.5648: real time 4.5730
HAMIL1: cpu time 12.0686: real time 12.0891
LRDIAG: cpu time 6.0488: real time 6.0551
LRDIIS: cpu time 31.1518: real time 31.2253
LRDIAG: cpu time 5.5464: real time 5.5529
--------------------------------------------
LOOP: cpu time 59.3808: real time 59.4957
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 = -23.11710644
---------------------------------------------------
free energy TOTEN = -23.11710644 eV
energy without entropy = -23.11710644
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 5.1609: real time 5.1675
HAMIL1: cpu time 12.8857: real time 12.9065
LRDIAG: cpu time 5.8856: real time 5.8917
LRDIIS: cpu time 31.3664: real time 31.4252
LRDIAG: cpu time 5.3962: real time 5.4007
--------------------------------------------
LOOP: cpu time 60.6950: real time 60.7917
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 = -23.11710669
---------------------------------------------------
free energy TOTEN = -23.11710669 eV
energy without entropy = -23.11710669
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 3.6634: real time 3.6711
HAMIL1: cpu time 12.6831: real time 12.7008
LRDIAG: cpu time 6.0661: real time 6.0716
LRDIIS: cpu time 31.8248: real time 31.8876
LRDIAG: cpu time 5.6624: real time 5.6674
--------------------------------------------
LOOP: cpu time 59.9000: real time 59.9987
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 = -23.11710689
---------------------------------------------------
free energy TOTEN = -23.11710689 eV
energy without entropy = -23.11710689
----------------------------------------- Iteration 2( 9) ---------------------------------------
POT+DIJ: cpu time 5.1262: real time 5.1329
HAMIL1: cpu time 12.1096: real time 12.1229
LRDIAG: cpu time 5.8911: real time 5.8974
LRDIIS: cpu time 32.1115: real time 32.1805
LRDIAG: cpu time 5.4224: real time 5.4272
--------------------------------------------
LOOP: cpu time 60.6609: real time 60.7611
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 = -23.11710698
---------------------------------------------------
free energy TOTEN = -23.11710698 eV
energy without entropy = -23.11710698
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.000 46.233 -0.000
dielectric tensor component 2 : 0.000 7.263 -0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 4.4525: real time 4.4602
HAMIL1: cpu time 12.6795: real time 12.6936
LRDIAG: cpu time 6.3765: real time 6.3817
LRDIIS: cpu time 32.3475: real time 32.4026
LRDIAG: cpu time 8.5238: real time 8.5333
--------------------------------------------
LOOP: cpu time 64.3802: real time 64.4718
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 = -23.41678680
---------------------------------------------------
free energy TOTEN = -23.41678680 eV
energy without entropy = -23.41678680
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 4.4637: real time 4.4718
HAMIL1: cpu time 12.5580: real time 12.5750
LRDIAG: cpu time 5.8771: real time 5.8838
LRDIIS: cpu time 28.2836: real time 28.3407
LRDIAG: cpu time 8.4700: real time 8.4792
--------------------------------------------
LOOP: cpu time 59.6526: real time 59.7506
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 = -24.13639174
---------------------------------------------------
free energy TOTEN = -24.13639174 eV
energy without entropy = -24.13639174
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 5.2289: real time 5.2370
HAMIL1: cpu time 12.5592: real time 12.5745
LRDIAG: cpu time 5.8981: real time 5.9029
LRDIIS: cpu time 28.8571: real time 28.9148
LRDIAG: cpu time 5.7510: real time 5.7796
--------------------------------------------
LOOP: cpu time 58.2947: real time 58.4093
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 = -24.14736076
---------------------------------------------------
free energy TOTEN = -24.14736076 eV
energy without entropy = -24.14736076
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 6.2307: real time 6.2558
HAMIL1: cpu time 13.5296: real time 13.5631
LRDIAG: cpu time 5.9615: real time 5.9660
LRDIIS: cpu time 29.1708: real time 29.2348
LRDIAG: cpu time 5.5536: real time 5.5595
--------------------------------------------
LOOP: cpu time 60.4467: real time 60.5795
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 = -24.14777759
---------------------------------------------------
free energy TOTEN = -24.14777759 eV
energy without entropy = -24.14777759
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 5.2069: real time 5.2139
HAMIL1: cpu time 12.6769: real time 12.6923
LRDIAG: cpu time 5.8114: real time 5.8176
LRDIIS: cpu time 29.4383: real time 29.4992
LRDIAG: cpu time 5.4184: real time 5.4257
--------------------------------------------
LOOP: cpu time 58.5522: real time 58.6488
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 = -24.14780533
---------------------------------------------------
free energy TOTEN = -24.14780533 eV
energy without entropy = -24.14780533
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 4.3699: real time 4.3788
HAMIL1: cpu time 12.6223: real time 12.6420
LRDIAG: cpu time 5.8471: real time 5.8517
LRDIIS: cpu time 30.4396: real time 30.4974
LRDIAG: cpu time 5.4057: real time 5.4095
--------------------------------------------
LOOP: cpu time 58.6847: real time 58.7797
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 = -24.14780689
---------------------------------------------------
free energy TOTEN = -24.14780689 eV
energy without entropy = -24.14780689
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 4.4710: real time 4.4764
HAMIL1: cpu time 13.7123: real time 13.7268
LRDIAG: cpu time 6.3098: real time 6.3137
LRDIIS: cpu time 31.6371: real time 31.6947
LRDIAG: cpu time 5.4107: real time 5.4148
--------------------------------------------
LOOP: cpu time 61.5410: real time 61.6267
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 = -24.14780731
---------------------------------------------------
free energy TOTEN = -24.14780731 eV
energy without entropy = -24.14780731
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 4.2160: real time 4.2222
HAMIL1: cpu time 12.5512: real time 12.5685
LRDIAG: cpu time 5.8655: real time 5.8706
LRDIIS: cpu time 31.5587: real time 31.6708
LRDIAG: cpu time 5.8373: real time 5.8388
--------------------------------------------
LOOP: cpu time 60.0290: real time 60.1711
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 = -24.14780783
---------------------------------------------------
free energy TOTEN = -24.14780783 eV
energy without entropy = -24.14780783
----------------------------------------- Iteration 3( 9) ---------------------------------------
POT+DIJ: cpu time 4.9646: real time 4.9710
HAMIL1: cpu time 13.4344: real time 13.4518
LRDIAG: cpu time 6.6706: real time 6.6804
LRDIIS: cpu time 31.8854: real time 31.9388
LRDIAG: cpu time 5.4692: real time 5.4734
--------------------------------------------
LOOP: cpu time 62.4245: real time 62.5158
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 = -24.14780810
---------------------------------------------------
free energy TOTEN = -24.14780810 eV
energy without entropy = -24.14780810
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.000 -0.000 48.294
dielectric tensor component 3 : 0.000 -0.000 7.542
--------------------------------------------------------------------------------------------------------
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
------------------------------------------------------
7.250103 0.000014 0.000014
0.000009 7.262663 -0.000062
0.000007 -0.000048 7.541786
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
POT+DIJ: cpu time 4.1499: real time 4.1569
HAMIL1: cpu time 12.3457: real time 12.3622
LRDIAG: cpu time 5.7338: real time 5.7397
LRDIIS: cpu time 31.2509: real time 31.2998
LRDIAG: cpu time 8.2116: real time 8.2182
--------------------------------------------
LOOP: cpu time 61.6923: real time 61.7771
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 = -22.46936818
---------------------------------------------------
free energy TOTEN = -22.46936818 eV
energy without entropy = -22.46936818
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 4.7865: real time 4.7923
HAMIL1: cpu time 11.9951: real time 12.0109
LRDIAG: cpu time 5.7810: real time 5.7869
LRDIIS: cpu time 28.1755: real time 28.2214
LRDIAG: cpu time 8.1970: real time 8.2045
MIXING: cpu time 0.0569: real time 0.0571
--------------------------------------------
LOOP: cpu time 63.7621: real time 63.8471
Broyden mixing:
rms(total) = 0.69542E+00 rms(broyden)= 0.69531E+00
rms(prec ) = 0.81932E+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 = -23.06112911
---------------------------------------------------
free energy TOTEN = -23.06112911 eV
energy without entropy = -23.06112911
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 4.1187: real time 4.1242
HAMIL1: cpu time 12.3428: real time 12.3619
LRDIAG: cpu time 5.7760: real time 5.7830
LRDIIS: cpu time 27.7791: real time 27.8195
LRDIAG: cpu time 5.4452: real time 5.4504
MIXING: cpu time 0.0617: real time 0.0620
--------------------------------------------
LOOP: cpu time 60.3970: real time 60.4789
Broyden mixing:
rms(total) = 0.41083E+00 rms(broyden)= 0.41082E+00
rms(prec ) = 0.47783E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3608
2.3608
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43648278
-V(xc)+E(xc) XCENC = 0.25197883
PAW double counting = 1.95289230 -1.95071494
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.23560399
---------------------------------------------------
free energy TOTEN = -22.41793059 eV
energy without entropy = -22.41793059
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 5.0868: real time 5.0932
HAMIL1: cpu time 12.5344: real time 12.5556
LRDIAG: cpu time 5.9234: real time 5.9286
LRDIIS: cpu time 28.9790: real time 29.0265
LRDIAG: cpu time 5.8180: real time 5.8219
MIXING: cpu time 0.0437: real time 0.0437
--------------------------------------------
LOOP: cpu time 63.8225: real time 63.9091
Broyden mixing:
rms(total) = 0.63843E-01 rms(broyden)= 0.63841E-01
rms(prec ) = 0.72531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2206
2.0635 2.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.32462115
-V(xc)+E(xc) XCENC = 1.41731273
PAW double counting = 10.46583618 -10.45239807
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.43529663
---------------------------------------------------
free energy TOTEN = -22.32916694 eV
energy without entropy = -22.32916694
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 4.1994: real time 4.2055
HAMIL1: cpu time 12.3517: real time 12.3685
LRDIAG: cpu time 5.8257: real time 5.8337
LRDIIS: cpu time 28.6595: real time 28.7068
LRDIAG: cpu time 5.4884: real time 5.4920
MIXING: cpu time 0.0667: real time 0.0668
--------------------------------------------
LOOP: cpu time 61.7513: real time 61.8352
Broyden mixing:
rms(total) = 0.76408E-02 rms(broyden)= 0.76398E-02
rms(prec ) = 0.83455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0227
1.5016 2.4739 2.0926
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.39942514
-V(xc)+E(xc) XCENC = 1.54753382
PAW double counting = 10.36601281 -10.35042211
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52864520
---------------------------------------------------
free energy TOTEN = -22.36494582 eV
energy without entropy = -22.36494582
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 4.1348: real time 4.1397
HAMIL1: cpu time 12.9538: real time 12.9707
LRDIAG: cpu time 6.0695: real time 6.0759
LRDIIS: cpu time 30.3736: real time 30.4383
LRDIAG: cpu time 5.8394: real time 5.8438
MIXING: cpu time 0.1001: real time 0.1003
--------------------------------------------
LOOP: cpu time 64.4810: real time 64.5839
Broyden mixing:
rms(total) = 0.36973E-02 rms(broyden)= 0.36970E-02
rms(prec ) = 0.39679E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1200
1.0581 3.0507 1.8678 2.5036
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41248749
-V(xc)+E(xc) XCENC = 1.56150073
PAW double counting = 10.16301261 -10.14746320
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53458526
---------------------------------------------------
free energy TOTEN = -22.37002260 eV
energy without entropy = -22.37002260
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 4.7395: real time 4.7464
HAMIL1: cpu time 12.5919: real time 12.6048
LRDIAG: cpu time 5.8982: real time 5.9031
LRDIIS: cpu time 29.5219: real time 29.5749
LRDIAG: cpu time 5.5879: real time 5.5913
MIXING: cpu time 0.0664: real time 0.0666
--------------------------------------------
LOOP: cpu time 63.3409: real time 63.4259
Broyden mixing:
rms(total) = 0.75840E-03 rms(broyden)= 0.75828E-03
rms(prec ) = 0.88989E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8679
2.8484 2.4404 1.9717 1.1610 0.9180
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41586618
-V(xc)+E(xc) XCENC = 1.56793778
PAW double counting = 9.96150719 -9.94605265
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54098058
---------------------------------------------------
free energy TOTEN = -22.37345445 eV
energy without entropy = -22.37345445
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 4.6239: real time 4.6298
HAMIL1: cpu time 13.7032: real time 13.7164
LRDIAG: cpu time 6.3439: real time 6.3486
LRDIIS: cpu time 30.6920: real time 30.7410
LRDIAG: cpu time 5.8016: real time 5.8056
MIXING: cpu time 0.0452: real time 0.0453
--------------------------------------------
LOOP: cpu time 66.1486: real time 66.2300
Broyden mixing:
rms(total) = 0.20086E-03 rms(broyden)= 0.20082E-03
rms(prec ) = 0.23461E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8911
2.9082 2.4524 2.0170 2.0170 0.9762 0.9762
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41844794
-V(xc)+E(xc) XCENC = 1.56860693
PAW double counting = 9.98695208 -9.97148886
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53891577
---------------------------------------------------
free energy TOTEN = -22.37329357 eV
energy without entropy = -22.37329357
----------------------------------------- Iteration 1( 9) ---------------------------------------
POT+DIJ: cpu time 4.1484: real time 4.1534
HAMIL1: cpu time 12.1045: real time 12.1162
LRDIAG: cpu time 5.8983: real time 5.9024
LRDIIS: cpu time 30.8404: real time 30.8939
LRDIAG: cpu time 5.8465: real time 5.8508
MIXING: cpu time 0.0496: real time 0.0498
--------------------------------------------
LOOP: cpu time 64.1521: real time 64.2346
Broyden mixing:
rms(total) = 0.41556E-04 rms(broyden)= 0.41545E-04
rms(prec ) = 0.47236E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8248
2.8883 2.5067 2.3302 1.9176 1.1855 1.0189 0.9267
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41803286
-V(xc)+E(xc) XCENC = 1.56857831
PAW double counting = 9.98948758 -9.97401409
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53937285
---------------------------------------------------
free energy TOTEN = -22.37335390 eV
energy without entropy = -22.37335390
----------------------------------------- Iteration 1( 10) ---------------------------------------
POT+DIJ: cpu time 4.4636: real time 4.4693
HAMIL1: cpu time 13.1262: real time 13.1398
LRDIAG: cpu time 5.7965: real time 5.7993
LRDIIS: cpu time 32.7065: real time 32.7671
LRDIAG: cpu time 5.5513: real time 5.5567
MIXING: cpu time 0.0553: real time 0.0554
--------------------------------------------
LOOP: cpu time 66.5686: real time 66.6615
Broyden mixing:
rms(total) = 0.18970E-04 rms(broyden)= 0.18968E-04
rms(prec ) = 0.20388E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8832
2.9391 2.7059 2.4601 2.1697 1.8786 1.0086 0.9518 0.9518
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41803444
-V(xc)+E(xc) XCENC = 1.56855450
PAW double counting = 9.98943634 -9.97396369
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53935018
---------------------------------------------------
free energy TOTEN = -22.37335747 eV
energy without entropy = -22.37335747
----------------------------------------- Iteration 1( 11) ---------------------------------------
POT+DIJ: cpu time 4.5077: real time 4.5156
HAMIL1: cpu time 12.6214: real time 12.6418
LRDIAG: cpu time 5.9059: real time 5.9141
LRDIIS: cpu time 34.2580: real time 34.3416
LRDIAG: cpu time 6.0955: real time 6.1030
MIXING: cpu time 0.0505: real time 0.0505
--------------------------------------------
LOOP: cpu time 68.4056: real time 68.5391
Broyden mixing:
rms(total) = 0.62509E-05 rms(broyden)= 0.62504E-05
rms(prec ) = 0.75207E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7828
2.9243 2.7341 2.4483 2.1672 1.9146 1.0271 1.0271 0.9512 0.8510
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41802085
-V(xc)+E(xc) XCENC = 1.56856087
PAW double counting = 9.99051918 -9.97504538
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53937389
---------------------------------------------------
free energy TOTEN = -22.37336006 eV
energy without entropy = -22.37336006
----------------------------------------- Iteration 1( 12) ---------------------------------------
POT+DIJ: cpu time 4.5057: real time 4.5129
HAMIL1: cpu time 12.3040: real time 12.3237
LRDIAG: cpu time 6.2817: real time 6.2868
LRDIIS: cpu time 36.1290: real time 36.1949
LRDIAG: cpu time 5.3099: real time 5.3134
MIXING: cpu time 0.0378: real time 0.0378
--------------------------------------------
LOOP: cpu time 69.5298: real time 69.6355
Broyden mixing:
rms(total) = 0.14301E-05 rms(broyden)= 0.14298E-05
rms(prec ) = 0.16172E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7168
2.9310 2.7201 2.4435 2.1715 1.9103 1.2103 1.0928 0.9232 0.9232 0.8424
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41802790
-V(xc)+E(xc) XCENC = 1.56856077
PAW double counting = 9.99045399 -9.97498040
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53936639
---------------------------------------------------
free energy TOTEN = -22.37335993 eV
energy without entropy = -22.37335993
----------------------------------------- Iteration 1( 13) ---------------------------------------
POT+DIJ: cpu time 4.5015: real time 4.5097
HAMIL1: cpu time 12.6246: real time 12.6430
LRDIAG: cpu time 5.8889: real time 5.8955
LRDIIS: cpu time 36.9124: real time 36.9915
LRDIAG: cpu time 5.6926: real time 5.7125
MIXING: cpu time 0.0946: real time 0.0953
--------------------------------------------
LOOP: cpu time 71.1749: real time 71.3302
Broyden mixing:
rms(total) = 0.10882E-05 rms(broyden)= 0.10881E-05
rms(prec ) = 0.12501E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6701
2.9371 2.7400 2.4424 2.1957 1.9168 1.5898 1.0572 0.9178 0.9019 0.9019
0.7711
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41802922
-V(xc)+E(xc) XCENC = 1.56856123
PAW double counting = 9.99044161 -9.97496806
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53936557
---------------------------------------------------
free energy TOTEN = -22.37336001 eV
energy without entropy = -22.37336001
----------------------------------------- Iteration 1( 14) ---------------------------------------
POT+DIJ: cpu time 7.3709: real time 7.4050
HAMIL1: cpu time 14.5562: real time 14.6376
LRDIAG: cpu time 6.1989: real time 6.2271
LRDIIS: cpu time 49.1875: real time 49.4668
LRDIAG: cpu time 5.8097: real time 5.8318
MIXING: cpu time 0.1099: real time 0.1105
--------------------------------------------
LOOP: cpu time 88.2528: real time 88.7130
Broyden mixing:
rms(total) = 0.40290E-06 rms(broyden)= 0.40284E-06
rms(prec ) = 0.44143E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6445
2.9497 2.7416 2.4508 2.2904 1.9377 1.9377 1.0626 0.9930 0.9930 0.9322
0.7496 0.6956
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41803033
-V(xc)+E(xc) XCENC = 1.56856136
PAW double counting = 9.99044443 -9.97497090
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53936454
---------------------------------------------------
free energy TOTEN = -22.37335997 eV
energy without entropy = -22.37335997
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 44.348 0.000 0.000
dielectric tensor component 1 : 7.007 0.000 0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0303: real time 0.0304
FORNL : cpu time 15.5786: real time 15.6851
STRESS: cpu time 25.5592: real time 25.6193
FORCOR: cpu time 0.0690: real time 0.0691
OFIELD: cpu time 0.0103: real time 0.0103
FORLOC: cpu time 0.0304: real time 0.0305
FORNL : cpu time 15.6344: real time 15.6412
STRESS: cpu time 25.0981: real time 25.1494
FORCOR: cpu time 0.0706: real time 0.0707
OFIELD: cpu time 0.0128: real time 0.0128
FORNLD: cpu time 858.9326: real time 860.3897
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
-0.00087 0.00035 48.82405 ( -0.00002 0.00000 1.91986)
0.00037 0.00096 0.00020 ( 0.00000 -0.00002 -0.00000)
48.82410 0.00018 0.00006 ( 1.91986 -0.00000 -0.00002)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.00001 0.00000 0.58558
0.00000 0.00001 0.00000
0.58558 0.00000 0.00000
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.89889 2.52656 2.66483 0.00003 -0.00005 ( 0.21286 4.00000)
1.54402 4.44976 7.58146 2.66486 -0.00004 0.00004 ( 0.21286 4.00000)
0.00000 10.69020 10.10832 2.68327 -0.00003 -0.00002 ( 0.21280 4.00000)
0.00000 0.00710 5.05342 2.68316 0.00001 0.00000 ( 0.21280 4.00000)
0.00000 3.57322 2.52656 2.66492 -0.00001 0.00004 ( 0.21286 4.00000)
0.00000 1.77543 7.58146 2.66493 0.00001 0.00001 ( 0.21286 4.00000)
1.54402 2.66722 10.10832 2.68319 0.00003 0.00004 ( 0.21280 4.00000)
1.54402 2.68143 5.05342 2.68333 -0.00000 0.00004 ( 0.21280 4.00000)
1.54402 6.24754 2.52656 2.66490 0.00002 0.00001 ( 0.21286 4.00000)
1.54402 9.79841 7.58146 2.66491 -0.00005 0.00003 ( 0.21286 4.00000)
0.00000 5.34155 10.10832 2.68321 -0.00001 -0.00000 ( 0.21280 4.00000)
0.00000 5.35575 5.05342 2.68324 -0.00006 0.00006 ( 0.21280 4.00000)
0.00000 8.92187 2.52656 2.66488 0.00008 0.00003 ( 0.21286 4.00000)
0.00000 7.12408 7.58146 2.66488 0.00001 -0.00002 ( 0.21286 4.00000)
1.54402 8.01587 10.10832 2.68321 -0.00004 -0.00006 ( 0.21280 4.00000)
1.54402 8.03008 5.05342 2.68315 -0.00002 0.00000 ( 0.21280 4.00000)
4.63208 0.89889 2.52656 2.66493 0.00000 0.00002 ( 0.21286 4.00000)
4.63208 4.44976 7.58146 2.66496 -0.00007 -0.00000 ( 0.21286 4.00000)
3.08805 10.69020 10.10832 2.68322 0.00001 0.00002 ( 0.21280 4.00000)
3.08805 0.00710 5.05342 2.68329 0.00001 0.00000 ( 0.21280 4.00000)
3.08805 3.57322 2.52656 2.66482 -0.00001 -0.00006 ( 0.21286 4.00000)
3.08805 1.77543 7.58146 2.66487 0.00001 -0.00004 ( 0.21286 4.00000)
4.63208 2.66722 10.10832 2.68325 -0.00001 0.00000 ( 0.21280 4.00000)
4.63208 2.68143 5.05342 2.68318 0.00004 -0.00000 ( 0.21280 4.00000)
4.63208 6.24754 2.52656 2.66486 -0.00003 -0.00003 ( 0.21286 4.00000)
4.63208 9.79841 7.58146 2.66490 0.00001 -0.00008 ( 0.21286 4.00000)
3.08805 5.34155 10.10832 2.68323 -0.00004 -0.00001 ( 0.21280 4.00000)
3.08805 5.35575 5.05342 2.68319 -0.00004 -0.00002 ( 0.21280 4.00000)
3.08805 8.92187 2.52656 2.66496 -0.00002 0.00002 ( 0.21286 4.00000)
3.08805 7.12408 7.58146 2.66492 -0.00003 0.00003 ( 0.21286 4.00000)
4.63208 8.01587 10.10832 2.68320 0.00007 -0.00001 ( 0.21280 4.00000)
4.63208 8.03008 5.05342 2.68324 0.00003 0.00004 ( 0.21280 4.00000)
7.72012 0.89889 2.52656 2.66495 -0.00001 -0.00000 ( 0.21286 4.00000)
7.72012 4.44976 7.58146 2.66488 -0.00002 -0.00002 ( 0.21286 4.00000)
6.17610 10.69020 10.10832 2.68325 0.00002 -0.00001 ( 0.21280 4.00000)
6.17610 0.00710 5.05342 2.68314 -0.00002 0.00002 ( 0.21280 4.00000)
6.17610 3.57322 2.52656 2.66485 0.00000 0.00004 ( 0.21286 4.00000)
6.17610 1.77543 7.58146 2.66494 -0.00000 0.00003 ( 0.21286 4.00000)
7.72012 2.66722 10.10832 2.68316 -0.00001 -0.00002 ( 0.21280 4.00000)
7.72012 2.68143 5.05342 2.68327 -0.00005 0.00003 ( 0.21280 4.00000)
7.72012 6.24754 2.52656 2.66480 0.00005 -0.00004 ( 0.21286 4.00000)
7.72012 9.79841 7.58146 2.66492 0.00002 0.00002 ( 0.21286 4.00000)
6.17610 5.34155 10.10832 2.68321 -0.00001 0.00001 ( 0.21280 4.00000)
6.17610 5.35575 5.05342 2.68328 -0.00001 0.00002 ( 0.21280 4.00000)
6.17610 8.92187 2.52656 2.66488 0.00003 0.00003 ( 0.21286 4.00000)
6.17610 7.12408 7.58146 2.66487 0.00002 0.00001 ( 0.21286 4.00000)
7.72012 8.01587 10.10832 2.68321 -0.00003 -0.00002 ( 0.21280 4.00000)
7.72012 8.03008 5.05342 2.68317 -0.00003 -0.00001 ( 0.21280 4.00000)
10.80818 0.89889 2.52656 2.66487 -0.00002 -0.00001 ( 0.21286 4.00000)
10.80818 4.44976 7.58146 2.66496 -0.00003 0.00002 ( 0.21286 4.00000)
9.26415 10.69020 10.10832 2.68323 0.00005 0.00005 ( 0.21280 4.00000)
9.26415 0.00710 5.05342 2.68329 0.00004 0.00005 ( 0.21280 4.00000)
9.26415 3.57322 2.52656 2.66494 -0.00000 0.00004 ( 0.21286 4.00000)
9.26415 1.77543 7.58146 2.66488 -0.00000 -0.00003 ( 0.21286 4.00000)
10.80818 2.66722 10.10832 2.68325 0.00002 -0.00002 ( 0.21280 4.00000)
10.80818 2.68143 5.05342 2.68318 0.00006 0.00002 ( 0.21280 4.00000)
10.80818 6.24754 2.52656 2.66492 -0.00004 0.00006 ( 0.21286 4.00000)
10.80818 9.79841 7.58146 2.66488 0.00001 -0.00004 ( 0.21286 4.00000)
9.26415 5.34155 10.10832 2.68327 -0.00006 -0.00005 ( 0.21280 4.00000)
9.26415 5.35575 5.05342 2.68316 0.00000 0.00000 ( 0.21280 4.00000)
9.26415 8.92187 2.52656 2.66483 0.00002 -0.00007 ( 0.21286 4.00000)
9.26415 7.12408 7.58146 2.66491 -0.00007 -0.00002 ( 0.21286 4.00000)
10.80818 8.01587 10.10832 2.68319 -0.00001 -0.00001 ( 0.21280 4.00000)
10.80818 8.03008 5.05342 2.68326 0.00002 -0.00002 ( 0.21280 4.00000)
1.54402 0.87144 4.42733 -2.69631 0.00016 -0.00011 ( -0.08975 4.00000)
1.54402 4.47721 9.48223 -2.69630 -0.00006 0.00001 ( -0.08975 4.00000)
0.00000 10.68106 1.89337 -2.64887 -0.00005 0.00001 ( -0.08959 4.00000)
0.00000 0.01624 6.94827 -2.64879 0.00002 -0.00004 ( -0.08959 4.00000)
0.00000 3.54577 4.42733 -2.69630 0.00010 0.00001 ( -0.08975 4.00000)
0.00000 1.80288 9.48223 -2.69629 0.00000 -0.00002 ( -0.08975 4.00000)
1.54402 2.65809 1.89337 -2.64890 0.00002 -0.00011 ( -0.08959 4.00000)
1.54402 2.69056 6.94827 -2.64871 -0.00003 0.00003 ( -0.08959 4.00000)
1.54402 6.22009 4.42733 -2.69626 0.00001 0.00008 ( -0.08975 4.00000)
1.54402 9.82586 9.48223 -2.69629 0.00004 0.00003 ( -0.08975 4.00000)
0.00000 5.33241 1.89337 -2.64898 -0.00005 -0.00001 ( -0.08959 4.00000)
0.00000 5.36489 6.94827 -2.64877 -0.00009 0.00007 ( -0.08959 4.00000)
0.00000 8.89442 4.42733 -2.69621 -0.00014 0.00005 ( -0.08975 4.00000)
0.00000 7.15153 9.48223 -2.69625 -0.00002 0.00000 ( -0.08975 4.00000)
1.54402 8.00674 1.89337 -2.64889 -0.00008 0.00004 ( -0.08959 4.00000)
1.54402 8.03921 6.94827 -2.64880 0.00005 -0.00000 ( -0.08959 4.00000)
4.63208 0.87144 4.42733 -2.69624 -0.00012 0.00005 ( -0.08975 4.00000)
4.63208 4.47721 9.48223 -2.69639 -0.00000 0.00001 ( -0.08975 4.00000)
3.08805 10.68106 1.89337 -2.64886 0.00000 -0.00004 ( -0.08959 4.00000)
3.08805 0.01624 6.94827 -2.64871 -0.00002 -0.00007 ( -0.08959 4.00000)
3.08805 3.54577 4.42733 -2.69634 -0.00004 0.00004 ( -0.08975 4.00000)
3.08805 1.80288 9.48223 -2.69628 -0.00003 -0.00011 ( -0.08975 4.00000)
4.63208 2.65809 1.89337 -2.64887 -0.00010 0.00006 ( -0.08959 4.00000)
4.63208 2.69056 6.94827 -2.64875 0.00010 -0.00004 ( -0.08959 4.00000)
4.63208 6.22009 4.42733 -2.69630 0.00014 -0.00009 ( -0.08975 4.00000)
4.63208 9.82586 9.48223 -2.69632 -0.00005 -0.00000 ( -0.08975 4.00000)
3.08805 5.33241 1.89337 -2.64887 0.00007 -0.00002 ( -0.08959 4.00000)
3.08805 5.36489 6.94827 -2.64874 0.00008 -0.00000 ( -0.08959 4.00000)
3.08805 8.89442 4.42733 -2.69627 0.00008 -0.00010 ( -0.08975 4.00000)
3.08805 7.15153 9.48223 -2.69632 -0.00005 0.00000 ( -0.08975 4.00000)
4.63208 8.00674 1.89337 -2.64884 0.00009 -0.00002 ( -0.08959 4.00000)
4.63208 8.03921 6.94827 -2.64879 0.00002 0.00003 ( -0.08959 4.00000)
7.72012 0.87144 4.42733 -2.69625 0.00015 -0.00006 ( -0.08975 4.00000)
7.72012 4.47721 9.48223 -2.69631 -0.00005 -0.00004 ( -0.08975 4.00000)
6.17610 10.68106 1.89337 -2.64891 -0.00003 -0.00001 ( -0.08959 4.00000)
6.17610 0.01624 6.94827 -2.64876 -0.00005 -0.00003 ( -0.08959 4.00000)
6.17610 3.54577 4.42733 -2.69638 0.00007 -0.00005 ( -0.08975 4.00000)
6.17610 1.80288 9.48223 -2.69626 -0.00003 0.00006 ( -0.08975 4.00000)
7.72012 2.65809 1.89337 -2.64898 -0.00005 -0.00000 ( -0.08959 4.00000)
7.72012 2.69056 6.94827 -2.64874 -0.00010 0.00005 ( -0.08959 4.00000)
7.72012 6.22009 4.42733 -2.69629 -0.00004 0.00002 ( -0.08975 4.00000)
7.72012 9.82586 9.48223 -2.69631 0.00001 -0.00002 ( -0.08975 4.00000)
6.17610 5.33241 1.89337 -2.64892 -0.00001 0.00002 ( -0.08959 4.00000)
6.17610 5.36489 6.94827 -2.64875 -0.00009 -0.00001 ( -0.08959 4.00000)
6.17610 8.89442 4.42733 -2.69626 -0.00006 0.00010 ( -0.08975 4.00000)
6.17610 7.15153 9.48223 -2.69625 -0.00005 -0.00005 ( -0.08975 4.00000)
7.72012 8.00674 1.89337 -2.64880 -0.00005 -0.00001 ( -0.08959 4.00000)
7.72012 8.03921 6.94827 -2.64876 0.00002 0.00001 ( -0.08959 4.00000)
10.80818 0.87144 4.42733 -2.69622 -0.00009 0.00006 ( -0.08975 4.00000)
10.80818 4.47721 9.48223 -2.69641 0.00002 0.00002 ( -0.08975 4.00000)
9.26415 10.68106 1.89337 -2.64886 0.00013 -0.00009 ( -0.08959 4.00000)
9.26415 0.01624 6.94827 -2.64875 -0.00003 -0.00001 ( -0.08959 4.00000)
9.26415 3.54577 4.42733 -2.69624 -0.00012 0.00009 ( -0.08975 4.00000)
9.26415 1.80288 9.48223 -2.69628 -0.00007 -0.00004 ( -0.08975 4.00000)
10.80818 2.65809 1.89337 -2.64888 0.00007 0.00005 ( -0.08959 4.00000)
10.80818 2.69056 6.94827 -2.64874 0.00004 -0.00001 ( -0.08959 4.00000)
10.80818 6.22009 4.42733 -2.69630 0.00002 -0.00005 ( -0.08975 4.00000)
10.80818 9.82586 9.48223 -2.69629 -0.00004 -0.00006 ( -0.08975 4.00000)
9.26415 5.33241 1.89337 -2.64892 -0.00009 0.00008 ( -0.08959 4.00000)
9.26415 5.36489 6.94827 -2.64872 0.00008 -0.00008 ( -0.08959 4.00000)
9.26415 8.89442 4.42733 -2.69630 0.00012 -0.00020 ( -0.08975 4.00000)
9.26415 7.15153 9.48223 -2.69630 -0.00000 -0.00003 ( -0.08975 4.00000)
10.80818 8.00674 1.89337 -2.64886 0.00001 0.00002 ( -0.08959 4.00000)
10.80818 8.03921 6.94827 -2.64876 -0.00002 -0.00004 ( -0.08959 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.09619 -0.00046 -0.00047
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 4.5654: real time 4.5725
HAMIL1: cpu time 12.5145: real time 12.5223
LRDIAG: cpu time 5.8818: real time 5.8872
LRDIIS: cpu time 31.8880: real time 31.9328
LRDIAG: cpu time 9.0208: real time 9.0217
--------------------------------------------
LOOP: cpu time 63.8708: real time 63.9368
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 = -22.51817032
---------------------------------------------------
free energy TOTEN = -22.51817032 eV
energy without entropy = -22.51817032
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 4.4136: real time 4.4166
HAMIL1: cpu time 12.5411: real time 12.5503
LRDIAG: cpu time 5.8565: real time 5.8613
LRDIIS: cpu time 28.0622: real time 28.0983
LRDIAG: cpu time 8.4345: real time 8.4384
MIXING: cpu time 0.0598: real time 0.0600
--------------------------------------------
LOOP: cpu time 64.2481: real time 64.3105
Broyden mixing:
rms(total) = 0.69739E+00 rms(broyden)= 0.69709E+00
rms(prec ) = 0.82255E+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 = -23.10744856
---------------------------------------------------
free energy TOTEN = -23.10744856 eV
energy without entropy = -23.10744856
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 4.4063: real time 4.4153
HAMIL1: cpu time 12.6365: real time 12.6579
LRDIAG: cpu time 6.4372: real time 6.4806
LRDIIS: cpu time 28.6362: real time 28.6672
LRDIAG: cpu time 5.6664: real time 5.6895
MIXING: cpu time 0.0948: real time 0.0950
--------------------------------------------
LOOP: cpu time 63.5929: real time 63.7244
Broyden mixing:
rms(total) = 0.41130E+00 rms(broyden)= 0.41128E+00
rms(prec ) = 0.47875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3489
2.3489
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.44211916
-V(xc)+E(xc) XCENC = 0.25374336
PAW double counting = 1.97559352 -1.97345953
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.26002058
---------------------------------------------------
free energy TOTEN = -22.44626239 eV
energy without entropy = -22.44626239
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 5.0541: real time 5.0589
HAMIL1: cpu time 12.6209: real time 12.6430
LRDIAG: cpu time 6.0420: real time 6.0513
LRDIIS: cpu time 28.3364: real time 28.3824
LRDIAG: cpu time 5.5869: real time 5.5936
MIXING: cpu time 0.0961: real time 0.0963
--------------------------------------------
LOOP: cpu time 62.9936: real time 63.0849
Broyden mixing:
rms(total) = 0.65221E-01 rms(broyden)= 0.65215E-01
rms(prec ) = 0.74051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1740
1.9544 2.3936
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.32992767
-V(xc)+E(xc) XCENC = 1.41305568
PAW double counting = 10.58232652 -10.56918392
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.44956351
---------------------------------------------------
free energy TOTEN = -22.35329291 eV
energy without entropy = -22.35329291
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 3.9557: real time 3.9613
HAMIL1: cpu time 12.5552: real time 12.5748
LRDIAG: cpu time 6.9496: real time 6.9549
LRDIIS: cpu time 28.8939: real time 28.9355
LRDIAG: cpu time 5.4970: real time 5.5005
MIXING: cpu time 0.0996: real time 0.0998
--------------------------------------------
LOOP: cpu time 62.8225: real time 62.9034
Broyden mixing:
rms(total) = 0.98426E-02 rms(broyden)= 0.98407E-02
rms(prec ) = 0.10884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0020
1.4353 2.4584 2.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41703211
-V(xc)+E(xc) XCENC = 1.54822432
PAW double counting = 10.65261100 -10.63729562
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53540479
---------------------------------------------------
free energy TOTEN = -22.38889720 eV
energy without entropy = -22.38889720
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 4.3868: real time 4.3925
HAMIL1: cpu time 12.5333: real time 12.5531
LRDIAG: cpu time 5.8236: real time 5.8304
LRDIIS: cpu time 29.5578: real time 29.6187
LRDIAG: cpu time 5.5202: real time 5.5246
MIXING: cpu time 0.0705: real time 0.0707
--------------------------------------------
LOOP: cpu time 62.7721: real time 62.8768
Broyden mixing:
rms(total) = 0.36460E-02 rms(broyden)= 0.36453E-02
rms(prec ) = 0.39332E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8770
1.0040 2.4304 2.4304 1.6433
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42862639
-V(xc)+E(xc) XCENC = 1.56509324
PAW double counting = 10.42741364 -10.41207052
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54700231
---------------------------------------------------
free energy TOTEN = -22.39519234 eV
energy without entropy = -22.39519234
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 4.0287: real time 4.0353
HAMIL1: cpu time 12.8548: real time 12.8737
LRDIAG: cpu time 6.0711: real time 6.0770
LRDIIS: cpu time 30.3686: real time 30.4295
LRDIAG: cpu time 5.5680: real time 5.5714
MIXING: cpu time 0.1012: real time 0.1014
--------------------------------------------
LOOP: cpu time 63.9830: real time 64.0849
Broyden mixing:
rms(total) = 0.13782E-02 rms(broyden)= 0.13780E-02
rms(prec ) = 0.15655E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8959
2.7941 2.4217 1.9651 0.9648 1.3340
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43098352
-V(xc)+E(xc) XCENC = 1.56909138
PAW double counting = 10.30219434 -10.28690988
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55067413
---------------------------------------------------
free energy TOTEN = -22.39728181 eV
energy without entropy = -22.39728181
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 4.6987: real time 4.7054
HAMIL1: cpu time 12.8465: real time 12.8649
LRDIAG: cpu time 5.8724: real time 5.8796
LRDIIS: cpu time 30.2262: real time 30.2870
LRDIAG: cpu time 5.5509: real time 5.5574
MIXING: cpu time 0.0439: real time 0.0439
--------------------------------------------
LOOP: cpu time 64.1411: real time 64.2456
Broyden mixing:
rms(total) = 0.15031E-03 rms(broyden)= 0.15014E-03
rms(prec ) = 0.17153E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7597
2.8495 2.4426 1.9515 1.3619 0.9764 0.9764
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43526174
-V(xc)+E(xc) XCENC = 1.57250997
PAW double counting = 10.24928592 -10.23403118
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55098577
---------------------------------------------------
free energy TOTEN = -22.39848279 eV
energy without entropy = -22.39848279
----------------------------------------- Iteration 2( 9) ---------------------------------------
POT+DIJ: cpu time 4.4879: real time 4.4963
HAMIL1: cpu time 12.5840: real time 12.6025
LRDIAG: cpu time 6.0377: real time 6.0440
LRDIIS: cpu time 31.9524: real time 32.0170
LRDIAG: cpu time 5.5796: real time 5.5859
MIXING: cpu time 0.0480: real time 0.0480
--------------------------------------------
LOOP: cpu time 65.8766: real time 65.9855
Broyden mixing:
rms(total) = 0.85191E-04 rms(broyden)= 0.85171E-04
rms(prec ) = 0.93024E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8182
2.8253 2.3230 2.3230 1.8566 0.9598 1.0899 1.3498
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43502503
-V(xc)+E(xc) XCENC = 1.57249390
PAW double counting = 10.24616028 -10.23090480
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55126563
---------------------------------------------------
free energy TOTEN = -22.39854128 eV
energy without entropy = -22.39854128
----------------------------------------- Iteration 2( 10) ---------------------------------------
POT+DIJ: cpu time 4.2851: real time 4.2925
HAMIL1: cpu time 12.7273: real time 12.7484
LRDIAG: cpu time 5.8778: real time 5.8853
LRDIIS: cpu time 32.6977: real time 32.7677
LRDIAG: cpu time 5.5358: real time 5.5408
MIXING: cpu time 0.0426: real time 0.0426
--------------------------------------------
LOOP: cpu time 66.0170: real time 66.1335
Broyden mixing:
rms(total) = 0.28786E-04 rms(broyden)= 0.28780E-04
rms(prec ) = 0.35247E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7675
2.8817 2.4919 2.3539 1.9783 1.0023 1.0023 1.2146 1.2146
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43511063
-V(xc)+E(xc) XCENC = 1.57254108
PAW double counting = 10.24922071 -10.23396105
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55124350
---------------------------------------------------
free energy TOTEN = -22.39855339 eV
energy without entropy = -22.39855339
----------------------------------------- Iteration 2( 11) ---------------------------------------
POT+DIJ: cpu time 4.4703: real time 4.4781
HAMIL1: cpu time 12.9100: real time 12.9280
LRDIAG: cpu time 6.5562: real time 6.5628
LRDIIS: cpu time 33.9984: real time 34.0774
LRDIAG: cpu time 5.8060: real time 5.8112
MIXING: cpu time 0.0630: real time 0.0632
--------------------------------------------
LOOP: cpu time 68.8631: real time 68.9839
Broyden mixing:
rms(total) = 0.11182E-04 rms(broyden)= 0.11176E-04
rms(prec ) = 0.13343E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7436
2.8968 2.6253 2.4290 1.9490 1.5595 1.1629 1.1629 0.9534 0.9534
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43503613
-V(xc)+E(xc) XCENC = 1.57252517
PAW double counting = 10.24894192 -10.23368196
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55130990
---------------------------------------------------
free energy TOTEN = -22.39856090 eV
energy without entropy = -22.39856090
----------------------------------------- Iteration 2( 12) ---------------------------------------
POT+DIJ: cpu time 4.4797: real time 4.4875
HAMIL1: cpu time 12.6369: real time 12.6595
LRDIAG: cpu time 5.8024: real time 5.8085
LRDIIS: cpu time 35.6556: real time 35.7257
LRDIAG: cpu time 5.8154: real time 5.8208
MIXING: cpu time 0.0537: real time 0.0539
--------------------------------------------
LOOP: cpu time 69.6246: real time 69.7410
Broyden mixing:
rms(total) = 0.39074E-05 rms(broyden)= 0.39054E-05
rms(prec ) = 0.47185E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7023
2.9013 2.6072 2.4191 2.0517 1.8823 1.3172 1.0695 0.9824 0.8963 0.8963
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43505009
-V(xc)+E(xc) XCENC = 1.57252938
PAW double counting = 10.24918380 -10.23392380
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55130144
---------------------------------------------------
free energy TOTEN = -22.39856215 eV
energy without entropy = -22.39856215
----------------------------------------- Iteration 2( 13) ---------------------------------------
POT+DIJ: cpu time 5.5453: real time 5.5526
HAMIL1: cpu time 12.6584: real time 12.6838
LRDIAG: cpu time 5.6737: real time 5.6803
LRDIIS: cpu time 37.1007: real time 37.1750
LRDIAG: cpu time 5.2929: real time 5.2949
MIXING: cpu time 0.0553: real time 0.0553
--------------------------------------------
LOOP: cpu time 71.2358: real time 71.3546
Broyden mixing:
rms(total) = 0.21334E-05 rms(broyden)= 0.21322E-05
rms(prec ) = 0.26716E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6751
2.9332 2.6734 2.4145 2.1907 1.9111 1.2455 1.2455 0.9714 1.0418 1.0418
0.7576
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43504938
-V(xc)+E(xc) XCENC = 1.57252985
PAW double counting = 10.24924243 -10.23398243
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55130254
---------------------------------------------------
free energy TOTEN = -22.39856206 eV
energy without entropy = -22.39856206
----------------------------------------- Iteration 2( 14) ---------------------------------------
POT+DIJ: cpu time 4.4070: real time 4.4115
HAMIL1: cpu time 12.3664: real time 12.3876
LRDIAG: cpu time 5.8666: real time 5.8730
LRDIIS: cpu time 37.8772: real time 37.9586
LRDIAG: cpu time 6.0366: real time 6.0445
MIXING: cpu time 0.0825: real time 0.0827
--------------------------------------------
LOOP: cpu time 71.8785: real time 72.0061
Broyden mixing:
rms(total) = 0.49678E-06 rms(broyden)= 0.49585E-06
rms(prec ) = 0.56772E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6337
2.9334 2.6959 2.4068 2.2115 1.9272 1.4105 1.3143 1.0870 1.0870 0.9515
0.8886 0.6909
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43505062
-V(xc)+E(xc) XCENC = 1.57253034
PAW double counting = 10.24926628 -10.23400629
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55130229
---------------------------------------------------
free energy TOTEN = -22.39856258 eV
energy without entropy = -22.39856258
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.000 44.397 -0.000
dielectric tensor component 2 : 0.000 7.014 -0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0319: real time 0.0319
FORNL : cpu time 15.6192: real time 15.6187
STRESS: cpu time 24.9644: real time 24.9966
FORCOR: cpu time 0.0663: real time 0.0662
OFIELD: cpu time 0.0076: real time 0.0077
FORLOC: cpu time 0.0304: real time 0.0304
FORNL : cpu time 15.6590: real time 15.6548
STRESS: cpu time 25.1575: real time 25.1915
FORCOR: cpu time 0.0670: real time 0.0671
OFIELD: cpu time 0.0051: real time 0.0051
FORNLD: cpu time 858.7807: real time 860.2099
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
-0.00102 0.00001 -0.00017 ( -0.00000 -0.00000 -0.00000)
0.00001 0.00093 48.44665 ( -0.00000 -0.00001 1.90577)
-0.00018 48.44672 0.00050 ( -0.00000 1.90577 -0.00001)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
-0.00001 0.00000 -0.00000
0.00000 0.00001 0.58105
-0.00000 0.58105 0.00001
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.89889 2.52656 0.00002 2.67985 -0.00033 ( 0.21286 4.00000)
1.54402 4.44976 7.58146 -0.00001 2.67982 0.00045 ( 0.21286 4.00000)
0.00000 10.69020 10.10832 0.00006 2.67776 0.01587 ( 0.21280 4.00000)
0.00000 0.00710 5.05342 -0.00002 2.67778 -0.01594 ( 0.21280 4.00000)
0.00000 3.57322 2.52656 0.00001 2.67974 -0.00039 ( 0.21286 4.00000)
0.00000 1.77543 7.58146 0.00005 2.67982 0.00039 ( 0.21286 4.00000)
1.54402 2.66722 10.10832 -0.00002 2.67772 0.01587 ( 0.21280 4.00000)
1.54402 2.68143 5.05342 -0.00005 2.67774 -0.01587 ( 0.21280 4.00000)
1.54402 6.24754 2.52656 -0.00001 2.67980 -0.00041 ( 0.21286 4.00000)
1.54402 9.79841 7.58146 0.00001 2.67982 0.00045 ( 0.21286 4.00000)
0.00000 5.34155 10.10832 0.00001 2.67774 0.01590 ( 0.21280 4.00000)
0.00000 5.35575 5.05342 0.00002 2.67777 -0.01586 ( 0.21280 4.00000)
0.00000 8.92187 2.52656 0.00001 2.67980 -0.00043 ( 0.21286 4.00000)
0.00000 7.12408 7.58146 0.00001 2.67982 0.00037 ( 0.21286 4.00000)
1.54402 8.01587 10.10832 -0.00000 2.67780 0.01591 ( 0.21280 4.00000)
1.54402 8.03008 5.05342 0.00003 2.67778 -0.01587 ( 0.21280 4.00000)
4.63208 0.89889 2.52656 -0.00007 2.67974 -0.00043 ( 0.21286 4.00000)
4.63208 4.44976 7.58146 -0.00002 2.67984 0.00039 ( 0.21286 4.00000)
3.08805 10.69020 10.10832 -0.00004 2.67776 0.01592 ( 0.21280 4.00000)
3.08805 0.00710 5.05342 0.00000 2.67774 -0.01590 ( 0.21280 4.00000)
3.08805 3.57322 2.52656 0.00004 2.67984 -0.00037 ( 0.21286 4.00000)
3.08805 1.77543 7.58146 -0.00004 2.67979 0.00042 ( 0.21286 4.00000)
4.63208 2.66722 10.10832 -0.00001 2.67775 0.01593 ( 0.21280 4.00000)
4.63208 2.68143 5.05342 0.00000 2.67776 -0.01596 ( 0.21280 4.00000)
4.63208 6.24754 2.52656 0.00005 2.67979 -0.00041 ( 0.21286 4.00000)
4.63208 9.79841 7.58146 -0.00004 2.67984 0.00043 ( 0.21286 4.00000)
3.08805 5.34155 10.10832 -0.00000 2.67772 0.01588 ( 0.21280 4.00000)
3.08805 5.35575 5.05342 0.00001 2.67771 -0.01591 ( 0.21280 4.00000)
3.08805 8.92187 2.52656 -0.00009 2.67976 -0.00038 ( 0.21286 4.00000)
3.08805 7.12408 7.58146 -0.00001 2.67980 0.00043 ( 0.21286 4.00000)
4.63208 8.01587 10.10832 -0.00003 2.67778 0.01591 ( 0.21280 4.00000)
4.63208 8.03008 5.05342 0.00003 2.67781 -0.01591 ( 0.21280 4.00000)
7.72012 0.89889 2.52656 0.00003 2.67975 -0.00039 ( 0.21286 4.00000)
7.72012 4.44976 7.58146 -0.00002 2.67980 0.00040 ( 0.21286 4.00000)
6.17610 10.69020 10.10832 0.00003 2.67776 0.01589 ( 0.21280 4.00000)
6.17610 0.00710 5.05342 0.00003 2.67781 -0.01591 ( 0.21280 4.00000)
6.17610 3.57322 2.52656 -0.00003 2.67976 -0.00038 ( 0.21286 4.00000)
6.17610 1.77543 7.58146 -0.00000 2.67982 0.00041 ( 0.21286 4.00000)
7.72012 2.66722 10.10832 0.00000 2.67774 0.01591 ( 0.21280 4.00000)
7.72012 2.68143 5.05342 0.00000 2.67775 -0.01586 ( 0.21280 4.00000)
7.72012 6.24754 2.52656 0.00005 2.67983 -0.00037 ( 0.21286 4.00000)
7.72012 9.79841 7.58146 0.00005 2.67983 0.00044 ( 0.21286 4.00000)
6.17610 5.34155 10.10832 0.00004 2.67772 0.01584 ( 0.21280 4.00000)
6.17610 5.35575 5.05342 -0.00004 2.67772 -0.01590 ( 0.21280 4.00000)
6.17610 8.92187 2.52656 -0.00001 2.67981 -0.00040 ( 0.21286 4.00000)
6.17610 7.12408 7.58146 0.00001 2.67980 0.00041 ( 0.21286 4.00000)
7.72012 8.01587 10.10832 0.00002 2.67776 0.01585 ( 0.21280 4.00000)
7.72012 8.03008 5.05342 -0.00001 2.67774 -0.01589 ( 0.21280 4.00000)
10.80818 0.89889 2.52656 0.00004 2.67978 -0.00036 ( 0.21286 4.00000)
10.80818 4.44976 7.58146 -0.00001 2.67980 0.00040 ( 0.21286 4.00000)
9.26415 10.69020 10.10832 -0.00003 2.67774 0.01590 ( 0.21280 4.00000)
9.26415 0.00710 5.05342 -0.00005 2.67773 -0.01593 ( 0.21280 4.00000)
9.26415 3.57322 2.52656 -0.00005 2.67976 -0.00041 ( 0.21286 4.00000)
9.26415 1.77543 7.58146 -0.00005 2.67981 0.00042 ( 0.21286 4.00000)
10.80818 2.66722 10.10832 0.00001 2.67772 0.01593 ( 0.21280 4.00000)
10.80818 2.68143 5.05342 0.00003 2.67774 -0.01593 ( 0.21280 4.00000)
10.80818 6.24754 2.52656 -0.00005 2.67973 -0.00044 ( 0.21286 4.00000)
10.80818 9.79841 7.58146 -0.00003 2.67981 0.00046 ( 0.21286 4.00000)
9.26415 5.34155 10.10832 -0.00002 2.67779 0.01591 ( 0.21280 4.00000)
9.26415 5.35575 5.05342 0.00001 2.67777 -0.01588 ( 0.21280 4.00000)
9.26415 8.92187 2.52656 0.00001 2.67984 -0.00034 ( 0.21286 4.00000)
9.26415 7.12408 7.58146 -0.00003 2.67984 0.00042 ( 0.21286 4.00000)
10.80818 8.01587 10.10832 -0.00002 2.67776 0.01588 ( 0.21280 4.00000)
10.80818 8.03008 5.05342 -0.00001 2.67779 -0.01591 ( 0.21280 4.00000)
1.54402 0.87144 4.42733 0.00001 -2.69792 0.00504 ( -0.08975 4.00000)
1.54402 4.47721 9.48223 -0.00002 -2.69798 -0.00499 ( -0.08975 4.00000)
0.00000 10.68106 1.89337 0.00005 -2.65527 0.01063 ( -0.08959 4.00000)
0.00000 0.01624 6.94827 0.00002 -2.65522 -0.01048 ( -0.08959 4.00000)
0.00000 3.54577 4.42733 -0.00002 -2.69812 0.00502 ( -0.08975 4.00000)
0.00000 1.80288 9.48223 -0.00001 -2.69800 -0.00493 ( -0.08975 4.00000)
1.54402 2.65809 1.89337 -0.00014 -2.65524 0.01072 ( -0.08959 4.00000)
1.54402 2.69056 6.94827 -0.00004 -2.65523 -0.01048 ( -0.08959 4.00000)
1.54402 6.22009 4.42733 -0.00011 -2.69802 0.00497 ( -0.08975 4.00000)
1.54402 9.82586 9.48223 -0.00002 -2.69788 -0.00490 ( -0.08975 4.00000)
0.00000 5.33241 1.89337 0.00007 -2.65518 0.01054 ( -0.08959 4.00000)
0.00000 5.36489 6.94827 -0.00003 -2.65523 -0.01046 ( -0.08959 4.00000)
0.00000 8.89442 4.42733 0.00007 -2.69805 0.00506 ( -0.08975 4.00000)
0.00000 7.15153 9.48223 -0.00005 -2.69794 -0.00493 ( -0.08975 4.00000)
1.54402 8.00674 1.89337 0.00018 -2.65516 0.01047 ( -0.08959 4.00000)
1.54402 8.03921 6.94827 -0.00001 -2.65528 -0.01048 ( -0.08959 4.00000)
4.63208 0.87144 4.42733 0.00002 -2.69804 0.00509 ( -0.08975 4.00000)
4.63208 4.47721 9.48223 -0.00004 -2.69799 -0.00487 ( -0.08975 4.00000)
3.08805 10.68106 1.89337 0.00014 -2.65503 0.01050 ( -0.08959 4.00000)
3.08805 0.01624 6.94827 -0.00004 -2.65526 -0.01046 ( -0.08959 4.00000)
3.08805 3.54577 4.42733 0.00009 -2.69794 0.00501 ( -0.08975 4.00000)
3.08805 1.80288 9.48223 -0.00000 -2.69806 -0.00498 ( -0.08975 4.00000)
4.63208 2.65809 1.89337 0.00001 -2.65510 0.01049 ( -0.08959 4.00000)
4.63208 2.69056 6.94827 -0.00001 -2.65521 -0.01052 ( -0.08959 4.00000)
4.63208 6.22009 4.42733 -0.00001 -2.69807 0.00495 ( -0.08975 4.00000)
4.63208 9.82586 9.48223 -0.00003 -2.69800 -0.00491 ( -0.08975 4.00000)
3.08805 5.33241 1.89337 -0.00021 -2.65528 0.01052 ( -0.08959 4.00000)
3.08805 5.36489 6.94827 -0.00001 -2.65523 -0.01046 ( -0.08959 4.00000)
3.08805 8.89442 4.42733 0.00000 -2.69802 0.00503 ( -0.08975 4.00000)
3.08805 7.15153 9.48223 -0.00004 -2.69798 -0.00501 ( -0.08975 4.00000)
4.63208 8.00674 1.89337 -0.00010 -2.65517 0.01052 ( -0.08959 4.00000)
4.63208 8.03921 6.94827 -0.00003 -2.65526 -0.01049 ( -0.08959 4.00000)
7.72012 0.87144 4.42733 -0.00003 -2.69806 0.00502 ( -0.08975 4.00000)
7.72012 4.47721 9.48223 -0.00007 -2.69791 -0.00499 ( -0.08975 4.00000)
6.17610 10.68106 1.89337 0.00010 -2.65519 0.01057 ( -0.08959 4.00000)
6.17610 0.01624 6.94827 0.00001 -2.65519 -0.01042 ( -0.08959 4.00000)
6.17610 3.54577 4.42733 0.00000 -2.69807 0.00503 ( -0.08975 4.00000)
6.17610 1.80288 9.48223 -0.00003 -2.69798 -0.00492 ( -0.08975 4.00000)
7.72012 2.65809 1.89337 0.00016 -2.65514 0.01049 ( -0.08959 4.00000)
7.72012 2.69056 6.94827 0.00000 -2.65523 -0.01045 ( -0.08959 4.00000)
7.72012 6.22009 4.42733 0.00005 -2.69793 0.00505 ( -0.08975 4.00000)
7.72012 9.82586 9.48223 0.00002 -2.69791 -0.00497 ( -0.08975 4.00000)
6.17610 5.33241 1.89337 -0.00002 -2.65518 0.01068 ( -0.08959 4.00000)
6.17610 5.36489 6.94827 -0.00002 -2.65529 -0.01051 ( -0.08959 4.00000)
6.17610 8.89442 4.42733 -0.00006 -2.69811 0.00500 ( -0.08975 4.00000)
6.17610 7.15153 9.48223 -0.00001 -2.69803 -0.00491 ( -0.08975 4.00000)
7.72012 8.00674 1.89337 -0.00007 -2.65527 0.01058 ( -0.08959 4.00000)
7.72012 8.03921 6.94827 -0.00004 -2.65522 -0.01048 ( -0.08959 4.00000)
10.80818 0.87144 4.42733 -0.00002 -2.69806 0.00501 ( -0.08975 4.00000)
10.80818 4.47721 9.48223 0.00003 -2.69800 -0.00493 ( -0.08975 4.00000)
9.26415 10.68106 1.89337 -0.00020 -2.65523 0.01065 ( -0.08959 4.00000)
9.26415 0.01624 6.94827 -0.00012 -2.65525 -0.01043 ( -0.08959 4.00000)
9.26415 3.54577 4.42733 0.00002 -2.69806 0.00501 ( -0.08975 4.00000)
9.26415 1.80288 9.48223 -0.00007 -2.69800 -0.00495 ( -0.08975 4.00000)
10.80818 2.65809 1.89337 -0.00008 -2.65517 0.01051 ( -0.08959 4.00000)
10.80818 2.69056 6.94827 0.00003 -2.65523 -0.01045 ( -0.08959 4.00000)
10.80818 6.22009 4.42733 -0.00003 -2.69801 0.00506 ( -0.08975 4.00000)
10.80818 9.82586 9.48223 -0.00004 -2.69799 -0.00496 ( -0.08975 4.00000)
9.26415 5.33241 1.89337 0.00009 -2.65512 0.01047 ( -0.08959 4.00000)
9.26415 5.36489 6.94827 -0.00004 -2.65527 -0.01053 ( -0.08959 4.00000)
9.26415 8.89442 4.42733 0.00003 -2.69789 0.00500 ( -0.08975 4.00000)
9.26415 7.15153 9.48223 -0.00005 -2.69798 -0.00493 ( -0.08975 4.00000)
10.80818 8.00674 1.89337 0.00003 -2.65514 0.01046 ( -0.08959 4.00000)
10.80818 8.03921 6.94827 -0.00000 -2.65531 -0.01052 ( -0.08959 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00094 0.13902 0.00273
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 4.5629: real time 4.5732
HAMIL1: cpu time 12.3417: real time 12.3653
LRDIAG: cpu time 5.9158: real time 5.9230
LRDIIS: cpu time 31.8048: real time 31.8606
LRDIAG: cpu time 9.0364: real time 9.0408
--------------------------------------------
LOOP: cpu time 63.6618: real time 63.7632
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 = -23.41678680
---------------------------------------------------
free energy TOTEN = -23.41678680 eV
energy without entropy = -23.41678680
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 4.6166: real time 4.6213
HAMIL1: cpu time 12.9010: real time 12.9168
LRDIAG: cpu time 5.8918: real time 5.8988
LRDIIS: cpu time 28.1302: real time 28.2051
LRDIAG: cpu time 8.0482: real time 8.0604
MIXING: cpu time 0.0636: real time 0.0638
--------------------------------------------
LOOP: cpu time 64.4777: real time 64.5959
Broyden mixing:
rms(total) = 0.70081E+00 rms(broyden)= 0.70041E+00
rms(prec ) = 0.82267E+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 = -24.13639174
---------------------------------------------------
free energy TOTEN = -24.13639174 eV
energy without entropy = -24.13639174
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 4.5702: real time 4.5776
HAMIL1: cpu time 12.5909: real time 12.6074
LRDIAG: cpu time 5.6378: real time 5.6410
LRDIIS: cpu time 28.3220: real time 28.3569
LRDIAG: cpu time 5.5405: real time 5.5390
MIXING: cpu time 0.0617: real time 0.0617
--------------------------------------------
LOOP: cpu time 61.6363: real time 61.6984
Broyden mixing:
rms(total) = 0.41484E+00 rms(broyden)= 0.41482E+00
rms(prec ) = 0.48109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3719
2.3719
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43525103
-V(xc)+E(xc) XCENC = 0.25512040
PAW double counting = 1.95410532 -1.95173157
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.33567134
---------------------------------------------------
free energy TOTEN = -23.51342823 eV
energy without entropy = -23.51342823
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 4.4407: real time 4.4442
HAMIL1: cpu time 13.1194: real time 13.1287
LRDIAG: cpu time 6.0005: real time 6.0046
LRDIIS: cpu time 29.0532: real time 29.0953
LRDIAG: cpu time 5.3586: real time 5.3568
MIXING: cpu time 0.0469: real time 0.0471
--------------------------------------------
LOOP: cpu time 63.2455: real time 63.3022
Broyden mixing:
rms(total) = 0.62772E-01 rms(broyden)= 0.62767E-01
rms(prec ) = 0.71426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1971
1.9978 2.3964
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33655185
-V(xc)+E(xc) XCENC = 1.44155936
PAW double counting = 10.67548892 -10.66086410
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.55117870
---------------------------------------------------
free energy TOTEN = -23.43154637 eV
energy without entropy = -23.43154637
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 4.0638: real time 4.0664
HAMIL1: cpu time 12.5993: real time 12.6020
LRDIAG: cpu time 5.7493: real time 5.7504
LRDIIS: cpu time 28.7668: real time 28.8043
LRDIAG: cpu time 5.5520: real time 5.5517
MIXING: cpu time 0.0297: real time 0.0298
--------------------------------------------
LOOP: cpu time 61.6204: real time 61.6642
Broyden mixing:
rms(total) = 0.92095E-02 rms(broyden)= 0.92073E-02
rms(prec ) = 0.10203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0015
1.4491 2.4399 2.1155
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41211998
-V(xc)+E(xc) XCENC = 1.56746975
PAW double counting = 10.74635793 -10.72960551
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.63652380
---------------------------------------------------
free energy TOTEN = -23.46442160 eV
energy without entropy = -23.46442160
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 4.2044: real time 4.2085
HAMIL1: cpu time 12.4951: real time 12.5061
LRDIAG: cpu time 5.8647: real time 5.8755
LRDIIS: cpu time 29.1532: real time 29.1790
LRDIAG: cpu time 5.4392: real time 5.4482
MIXING: cpu time 0.0327: real time 0.0328
--------------------------------------------
LOOP: cpu time 62.0701: real time 62.1328
Broyden mixing:
rms(total) = 0.37665E-02 rms(broyden)= 0.37657E-02
rms(prec ) = 0.40934E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8910
0.9825 2.4472 2.4472 1.6872
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42210338
-V(xc)+E(xc) XCENC = 1.58144128
PAW double counting = 10.53852433 -10.52178539
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64594043
---------------------------------------------------
free energy TOTEN = -23.46986359 eV
energy without entropy = -23.46986359
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 4.5288: real time 4.5344
HAMIL1: cpu time 12.5248: real time 12.5379
LRDIAG: cpu time 5.9102: real time 5.9119
LRDIIS: cpu time 30.0634: real time 30.1174
LRDIAG: cpu time 5.4618: real time 5.4625
MIXING: cpu time 0.0295: real time 0.0295
--------------------------------------------
LOOP: cpu time 63.4096: real time 63.4880
Broyden mixing:
rms(total) = 0.13248E-02 rms(broyden)= 0.13246E-02
rms(prec ) = 0.15238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8908
2.7842 2.4170 1.9811 0.9682 1.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42521058
-V(xc)+E(xc) XCENC = 1.58607402
PAW double counting = 10.41689657 -10.40021634
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64965049
---------------------------------------------------
free energy TOTEN = -23.47210683 eV
energy without entropy = -23.47210683
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 4.9954: real time 5.0022
HAMIL1: cpu time 12.7994: real time 12.8189
LRDIAG: cpu time 5.9770: real time 5.9832
LRDIIS: cpu time 31.0003: real time 31.0535
LRDIAG: cpu time 5.7495: real time 5.7522
MIXING: cpu time 0.0527: real time 0.0527
--------------------------------------------
LOOP: cpu time 65.6516: real time 65.7457
Broyden mixing:
rms(total) = 0.18831E-03 rms(broyden)= 0.18813E-03
rms(prec ) = 0.21558E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7847
2.8684 2.4542 1.9301 1.3833 1.0362 1.0362
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42960794
-V(xc)+E(xc) XCENC = 1.58945330
PAW double counting = 10.36887308 -10.35221991
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64972958
---------------------------------------------------
free energy TOTEN = -23.47323105 eV
energy without entropy = -23.47323105
----------------------------------------- Iteration 3( 9) ---------------------------------------
POT+DIJ: cpu time 4.7777: real time 4.7833
HAMIL1: cpu time 12.8033: real time 12.8161
LRDIAG: cpu time 5.9971: real time 6.0031
LRDIIS: cpu time 31.9378: real time 31.9894
LRDIAG: cpu time 5.5752: real time 5.5784
MIXING: cpu time 0.0560: real time 0.0561
--------------------------------------------
LOOP: cpu time 66.1184: real time 66.2050
Broyden mixing:
rms(total) = 0.95308E-04 rms(broyden)= 0.95289E-04
rms(prec ) = 0.10334E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8036
2.8519 2.3948 2.2232 1.8476 1.2775 1.0833 0.9467
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42926941
-V(xc)+E(xc) XCENC = 1.58943834
PAW double counting = 10.36484763 -10.34819279
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65013460
---------------------------------------------------
free energy TOTEN = -23.47331084 eV
energy without entropy = -23.47331084
----------------------------------------- Iteration 3( 10) ---------------------------------------
POT+DIJ: cpu time 4.7489: real time 4.7563
HAMIL1: cpu time 12.8147: real time 12.8334
LRDIAG: cpu time 6.1075: real time 6.1142
LRDIIS: cpu time 33.1939: real time 33.2598
LRDIAG: cpu time 5.6148: real time 5.6220
MIXING: cpu time 0.0668: real time 0.0670
--------------------------------------------
LOOP: cpu time 67.5017: real time 67.6159
Broyden mixing:
rms(total) = 0.27474E-04 rms(broyden)= 0.27466E-04
rms(prec ) = 0.32329E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8045
2.9564 2.5448 2.3450 2.0263 1.2899 1.2899 0.9919 0.9919
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42941345
-V(xc)+E(xc) XCENC = 1.58949835
PAW double counting = 10.36785238 -10.35119382
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65006192
---------------------------------------------------
free energy TOTEN = -23.47331847 eV
energy without entropy = -23.47331847
----------------------------------------- Iteration 3( 11) ---------------------------------------
POT+DIJ: cpu time 4.5572: real time 4.5677
HAMIL1: cpu time 12.8930: real time 12.9159
LRDIAG: cpu time 5.8935: real time 5.9011
LRDIIS: cpu time 34.2864: real time 34.3861
LRDIAG: cpu time 5.6014: real time 5.6090
MIXING: cpu time 0.0580: real time 0.0582
--------------------------------------------
LOOP: cpu time 68.2687: real time 68.4248
Broyden mixing:
rms(total) = 0.15859E-04 rms(broyden)= 0.15857E-04
rms(prec ) = 0.19355E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7164
2.9418 2.6499 2.4225 1.9756 1.3738 1.2626 1.0688 0.9785 0.7740
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42933654
-V(xc)+E(xc) XCENC = 1.58948413
PAW double counting = 10.36820445 -10.35154486
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65013397
---------------------------------------------------
free energy TOTEN = -23.47332679 eV
energy without entropy = -23.47332679
----------------------------------------- Iteration 3( 12) ---------------------------------------
POT+DIJ: cpu time 4.6718: real time 4.6810
HAMIL1: cpu time 12.9490: real time 12.9680
LRDIAG: cpu time 6.1049: real time 6.1108
LRDIIS: cpu time 35.9321: real time 36.0184
LRDIAG: cpu time 5.5952: real time 5.6010
MIXING: cpu time 0.0269: real time 0.0270
--------------------------------------------
LOOP: cpu time 70.1658: real time 70.2981
Broyden mixing:
rms(total) = 0.44083E-05 rms(broyden)= 0.44074E-05
rms(prec ) = 0.50818E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7360
2.9756 2.6602 2.4533 2.1292 1.8746 1.3311 0.9871 0.9871 0.9809 0.9809
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42935919
-V(xc)+E(xc) XCENC = 1.58948735
PAW double counting = 10.36845053 -10.35179103
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65011298
---------------------------------------------------
free energy TOTEN = -23.47332532 eV
energy without entropy = -23.47332532
----------------------------------------- Iteration 3( 13) ---------------------------------------
POT+DIJ: cpu time 4.7644: real time 4.7753
HAMIL1: cpu time 13.0573: real time 13.0845
LRDIAG: cpu time 6.1386: real time 6.1501
LRDIIS: cpu time 37.3617: real time 37.4606
LRDIAG: cpu time 5.7456: real time 5.7532
MIXING: cpu time 0.0840: real time 0.0842
--------------------------------------------
LOOP: cpu time 72.2205: real time 72.3844
Broyden mixing:
rms(total) = 0.27915E-05 rms(broyden)= 0.27913E-05
rms(prec ) = 0.35130E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7094
3.0421 2.7633 2.4238 2.2847 1.9436 1.3084 1.3084 1.0078 1.0078 0.9426
0.7712
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42936651
-V(xc)+E(xc) XCENC = 1.58949027
PAW double counting = 10.36859847 -10.35193904
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65010872
---------------------------------------------------
free energy TOTEN = -23.47332553 eV
energy without entropy = -23.47332553
----------------------------------------- Iteration 3( 14) ---------------------------------------
POT+DIJ: cpu time 4.9997: real time 5.0090
HAMIL1: cpu time 13.0424: real time 13.0714
LRDIAG: cpu time 6.1569: real time 6.1642
LRDIIS: cpu time 38.3199: real time 38.4151
LRDIAG: cpu time 5.6222: real time 5.6316
MIXING: cpu time 0.0847: real time 0.0849
--------------------------------------------
LOOP: cpu time 73.3317: real time 73.4926
Broyden mixing:
rms(total) = 0.61231E-06 rms(broyden)= 0.61080E-06
rms(prec ) = 0.71999E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6580
3.0122 2.7766 2.4183 2.3062 1.9712 1.3161 1.3161 1.0842 1.0842 0.9371
0.9371 0.7369
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42936746
-V(xc)+E(xc) XCENC = 1.58948974
PAW double counting = 10.36860171 -10.35194231
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65010711
---------------------------------------------------
free energy TOTEN = -23.47332544 eV
energy without entropy = -23.47332544
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.000 -0.000 46.546
dielectric tensor component 3 : 0.000 -0.000 7.305
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0366: real time 0.0366
FORNL : cpu time 15.6583: real time 15.6684
STRESS: cpu time 25.3867: real time 25.4448
FORCOR: cpu time 0.0667: real time 0.0668
OFIELD: cpu time 0.0085: real time 0.0085
FORLOC: cpu time 0.0398: real time 0.0399
FORNL : cpu time 15.6512: real time 15.6555
STRESS: cpu time 25.2308: real time 25.2818
FORCOR: cpu time 0.0748: real time 0.0748
OFIELD: cpu time 0.0118: real time 0.0119
FORNLD: cpu time 868.4519: real time 869.9801
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
43.80529 0.00006 -0.00016 ( 1.95457 -0.00000 -0.00000)
0.00004 43.11752 -0.00109 ( -0.00000 1.94031 -0.00001)
-0.00014 -0.00116-81.61945 ( -0.00000 -0.00001 -3.82634)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.52538 0.00000 -0.00000
0.00000 0.51713 -0.00001
-0.00000 -0.00001 -0.97891
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.89889 2.52656 -0.00004 -0.00741 2.63002 ( 0.21286 4.00000)
1.54402 4.44976 7.58146 0.00002 0.00752 2.63001 ( 0.21286 4.00000)
0.00000 10.69020 10.10832 -0.00001 -0.01119 2.90873 ( 0.21280 4.00000)
0.00000 0.00710 5.05342 -0.00001 0.01126 2.90873 ( 0.21280 4.00000)
0.00000 3.57322 2.52656 0.00004 -0.00758 2.62997 ( 0.21286 4.00000)
0.00000 1.77543 7.58146 0.00003 0.00750 2.63004 ( 0.21286 4.00000)
1.54402 2.66722 10.10832 0.00001 -0.01121 2.90874 ( 0.21280 4.00000)
1.54402 2.68143 5.05342 -0.00007 0.01121 2.90878 ( 0.21280 4.00000)
1.54402 6.24754 2.52656 0.00002 -0.00752 2.63000 ( 0.21286 4.00000)
1.54402 9.79841 7.58146 -0.00001 0.00747 2.62995 ( 0.21286 4.00000)
0.00000 5.34155 10.10832 0.00003 -0.01123 2.90875 ( 0.21280 4.00000)
0.00000 5.35575 5.05342 0.00001 0.01126 2.90872 ( 0.21280 4.00000)
0.00000 8.92187 2.52656 -0.00001 -0.00747 2.62994 ( 0.21286 4.00000)
0.00000 7.12408 7.58146 0.00000 0.00748 2.62990 ( 0.21286 4.00000)
1.54402 8.01587 10.10832 0.00009 -0.01114 2.90873 ( 0.21280 4.00000)
1.54402 8.03008 5.05342 -0.00005 0.01127 2.90877 ( 0.21280 4.00000)
4.63208 0.89889 2.52656 -0.00001 -0.00758 2.62999 ( 0.21286 4.00000)
4.63208 4.44976 7.58146 -0.00002 0.00753 2.62998 ( 0.21286 4.00000)
3.08805 10.69020 10.10832 -0.00003 -0.01119 2.90882 ( 0.21280 4.00000)
3.08805 0.00710 5.05342 0.00005 0.01122 2.90875 ( 0.21280 4.00000)
3.08805 3.57322 2.52656 -0.00000 -0.00747 2.63006 ( 0.21286 4.00000)
3.08805 1.77543 7.58146 -0.00003 0.00750 2.63002 ( 0.21286 4.00000)
4.63208 2.66722 10.10832 -0.00005 -0.01124 2.90873 ( 0.21280 4.00000)
4.63208 2.68143 5.05342 -0.00001 0.01123 2.90868 ( 0.21280 4.00000)
4.63208 6.24754 2.52656 0.00000 -0.00755 2.63001 ( 0.21286 4.00000)
4.63208 9.79841 7.58146 -0.00006 0.00748 2.62995 ( 0.21286 4.00000)
3.08805 5.34155 10.10832 -0.00006 -0.01121 2.90870 ( 0.21280 4.00000)
3.08805 5.35575 5.05342 -0.00000 0.01122 2.90884 ( 0.21280 4.00000)
3.08805 8.92187 2.52656 0.00002 -0.00749 2.63011 ( 0.21286 4.00000)
3.08805 7.12408 7.58146 0.00002 0.00752 2.62999 ( 0.21286 4.00000)
4.63208 8.01587 10.10832 -0.00003 -0.01127 2.90874 ( 0.21280 4.00000)
4.63208 8.03008 5.05342 0.00004 0.01126 2.90875 ( 0.21280 4.00000)
7.72012 0.89889 2.52656 0.00002 -0.00751 2.63004 ( 0.21286 4.00000)
7.72012 4.44976 7.58146 -0.00004 0.00752 2.62995 ( 0.21286 4.00000)
6.17610 10.69020 10.10832 0.00004 -0.01124 2.90873 ( 0.21280 4.00000)
6.17610 0.00710 5.05342 0.00002 0.01126 2.90874 ( 0.21280 4.00000)
6.17610 3.57322 2.52656 -0.00001 -0.00751 2.62995 ( 0.21286 4.00000)
6.17610 1.77543 7.58146 -0.00001 0.00751 2.62992 ( 0.21286 4.00000)
7.72012 2.66722 10.10832 0.00006 -0.01117 2.90882 ( 0.21280 4.00000)
7.72012 2.68143 5.05342 -0.00000 0.01122 2.90873 ( 0.21280 4.00000)
7.72012 6.24754 2.52656 -0.00003 -0.00737 2.63001 ( 0.21286 4.00000)
7.72012 9.79841 7.58146 0.00003 0.00750 2.63001 ( 0.21286 4.00000)
6.17610 5.34155 10.10832 -0.00001 -0.01121 2.90874 ( 0.21280 4.00000)
6.17610 5.35575 5.05342 -0.00001 0.01125 2.90872 ( 0.21280 4.00000)
6.17610 8.92187 2.52656 0.00004 -0.00752 2.62997 ( 0.21286 4.00000)
6.17610 7.12408 7.58146 -0.00000 0.00749 2.63003 ( 0.21286 4.00000)
7.72012 8.01587 10.10832 0.00001 -0.01119 2.90878 ( 0.21280 4.00000)
7.72012 8.03008 5.05342 -0.00006 0.01124 2.90882 ( 0.21280 4.00000)
10.80818 0.89889 2.52656 0.00003 -0.00755 2.63000 ( 0.21286 4.00000)
10.80818 4.44976 7.58146 0.00003 0.00754 2.62992 ( 0.21286 4.00000)
9.26415 10.69020 10.10832 -0.00002 -0.01123 2.90878 ( 0.21280 4.00000)
9.26415 0.00710 5.05342 -0.00000 0.01122 2.90883 ( 0.21280 4.00000)
9.26415 3.57322 2.52656 0.00002 -0.00759 2.63008 ( 0.21286 4.00000)
9.26415 1.77543 7.58146 -0.00004 0.00751 2.63000 ( 0.21286 4.00000)
10.80818 2.66722 10.10832 -0.00003 -0.01128 2.90873 ( 0.21280 4.00000)
10.80818 2.68143 5.05342 0.00002 0.01125 2.90876 ( 0.21280 4.00000)
10.80818 6.24754 2.52656 0.00000 -0.00756 2.63004 ( 0.21286 4.00000)
10.80818 9.79841 7.58146 -0.00004 0.00748 2.63001 ( 0.21286 4.00000)
9.26415 5.34155 10.10832 0.00003 -0.01118 2.90871 ( 0.21280 4.00000)
9.26415 5.35575 5.05342 -0.00004 0.01129 2.90872 ( 0.21280 4.00000)
9.26415 8.92187 2.52656 -0.00005 -0.00739 2.63003 ( 0.21286 4.00000)
9.26415 7.12408 7.58146 -0.00006 0.00751 2.62997 ( 0.21286 4.00000)
10.80818 8.01587 10.10832 -0.00008 -0.01120 2.90876 ( 0.21280 4.00000)
10.80818 8.03008 5.05342 0.00004 0.01126 2.90871 ( 0.21280 4.00000)
1.54402 0.87144 4.42733 -0.00006 0.00948 -2.73167 ( -0.08975 4.00000)
1.54402 4.47721 9.48223 0.00005 -0.00926 -2.73180 ( -0.08975 4.00000)
0.00000 10.68106 1.89337 -0.00010 0.00590 -2.80382 ( -0.08959 4.00000)
0.00000 0.01624 6.94827 -0.00001 -0.00583 -2.80392 ( -0.08959 4.00000)
0.00000 3.54577 4.42733 0.00001 0.00925 -2.73170 ( -0.08975 4.00000)
0.00000 1.80288 9.48223 -0.00001 -0.00932 -2.73171 ( -0.08975 4.00000)
1.54402 2.65809 1.89337 -0.00006 0.00596 -2.80403 ( -0.08959 4.00000)
1.54402 2.69056 6.94827 -0.00014 -0.00587 -2.80386 ( -0.08959 4.00000)
1.54402 6.22009 4.42733 0.00006 0.00945 -2.73172 ( -0.08975 4.00000)
1.54402 9.82586 9.48223 -0.00002 -0.00940 -2.73170 ( -0.08975 4.00000)
0.00000 5.33241 1.89337 0.00006 0.00604 -2.80387 ( -0.08959 4.00000)
0.00000 5.36489 6.94827 0.00003 -0.00591 -2.80398 ( -0.08959 4.00000)
0.00000 8.89442 4.42733 -0.00005 0.00922 -2.73161 ( -0.08975 4.00000)
0.00000 7.15153 9.48223 0.00002 -0.00932 -2.73166 ( -0.08975 4.00000)
1.54402 8.00674 1.89337 0.00013 0.00607 -2.80397 ( -0.08959 4.00000)
1.54402 8.03921 6.94827 -0.00002 -0.00583 -2.80397 ( -0.08959 4.00000)
4.63208 0.87144 4.42733 0.00000 0.00929 -2.73172 ( -0.08975 4.00000)
4.63208 4.47721 9.48223 0.00006 -0.00937 -2.73170 ( -0.08975 4.00000)
3.08805 10.68106 1.89337 0.00004 0.00599 -2.80396 ( -0.08959 4.00000)
3.08805 0.01624 6.94827 -0.00000 -0.00592 -2.80407 ( -0.08959 4.00000)
3.08805 3.54577 4.42733 0.00003 0.00948 -2.73170 ( -0.08975 4.00000)
3.08805 1.80288 9.48223 0.00003 -0.00934 -2.73170 ( -0.08975 4.00000)
4.63208 2.65809 1.89337 -0.00009 0.00599 -2.80401 ( -0.08959 4.00000)
4.63208 2.69056 6.94827 -0.00008 -0.00585 -2.80402 ( -0.08959 4.00000)
4.63208 6.22009 4.42733 -0.00005 0.00930 -2.73178 ( -0.08975 4.00000)
4.63208 9.82586 9.48223 -0.00000 -0.00927 -2.73164 ( -0.08975 4.00000)
3.08805 5.33241 1.89337 -0.00014 0.00593 -2.80401 ( -0.08959 4.00000)
3.08805 5.36489 6.94827 0.00003 -0.00583 -2.80391 ( -0.08959 4.00000)
3.08805 8.89442 4.42733 0.00009 0.00938 -2.73166 ( -0.08975 4.00000)
3.08805 7.15153 9.48223 0.00002 -0.00929 -2.73165 ( -0.08975 4.00000)
4.63208 8.00674 1.89337 -0.00008 0.00606 -2.80399 ( -0.08959 4.00000)
4.63208 8.03921 6.94827 -0.00007 -0.00596 -2.80395 ( -0.08959 4.00000)
7.72012 0.87144 4.42733 0.00002 0.00936 -2.73170 ( -0.08975 4.00000)
7.72012 4.47721 9.48223 -0.00006 -0.00935 -2.73172 ( -0.08975 4.00000)
6.17610 10.68106 1.89337 0.00012 0.00590 -2.80386 ( -0.08959 4.00000)
6.17610 0.01624 6.94827 0.00000 -0.00583 -2.80399 ( -0.08959 4.00000)
6.17610 3.54577 4.42733 0.00001 0.00933 -2.73172 ( -0.08975 4.00000)
6.17610 1.80288 9.48223 0.00002 -0.00929 -2.73165 ( -0.08975 4.00000)
7.72012 2.65809 1.89337 0.00014 0.00607 -2.80393 ( -0.08959 4.00000)
7.72012 2.69056 6.94827 0.00002 -0.00592 -2.80404 ( -0.08959 4.00000)
7.72012 6.22009 4.42733 0.00005 0.00956 -2.73165 ( -0.08975 4.00000)
7.72012 9.82586 9.48223 -0.00005 -0.00935 -2.73174 ( -0.08975 4.00000)
6.17610 5.33241 1.89337 -0.00010 0.00597 -2.80385 ( -0.08959 4.00000)
6.17610 5.36489 6.94827 -0.00001 -0.00582 -2.80391 ( -0.08959 4.00000)
6.17610 8.89442 4.42733 0.00001 0.00928 -2.73166 ( -0.08975 4.00000)
6.17610 7.15153 9.48223 -0.00005 -0.00927 -2.73169 ( -0.08975 4.00000)
7.72012 8.00674 1.89337 -0.00010 0.00596 -2.80392 ( -0.08959 4.00000)
7.72012 8.03921 6.94827 -0.00005 -0.00584 -2.80380 ( -0.08959 4.00000)
10.80818 0.87144 4.42733 -0.00000 0.00928 -2.73176 ( -0.08975 4.00000)
10.80818 4.47721 9.48223 0.00004 -0.00926 -2.73165 ( -0.08975 4.00000)
9.26415 10.68106 1.89337 -0.00008 0.00588 -2.80398 ( -0.08959 4.00000)
9.26415 0.01624 6.94827 -0.00009 -0.00589 -2.80395 ( -0.08959 4.00000)
9.26415 3.54577 4.42733 0.00010 0.00932 -2.73167 ( -0.08975 4.00000)
9.26415 1.80288 9.48223 0.00002 -0.00931 -2.73164 ( -0.08975 4.00000)
10.80818 2.65809 1.89337 -0.00006 0.00601 -2.80403 ( -0.08959 4.00000)
10.80818 2.69056 6.94827 -0.00003 -0.00590 -2.80404 ( -0.08959 4.00000)
10.80818 6.22009 4.42733 0.00005 0.00926 -2.73172 ( -0.08975 4.00000)
10.80818 9.82586 9.48223 -0.00004 -0.00935 -2.73177 ( -0.08975 4.00000)
9.26415 5.33241 1.89337 0.00008 0.00599 -2.80399 ( -0.08959 4.00000)
9.26415 5.36489 6.94827 0.00003 -0.00579 -2.80404 ( -0.08959 4.00000)
9.26415 8.89442 4.42733 -0.00010 0.00949 -2.73171 ( -0.08975 4.00000)
9.26415 7.15153 9.48223 -0.00002 -0.00939 -2.73167 ( -0.08975 4.00000)
10.80818 8.00674 1.89337 -0.00012 0.00613 -2.80395 ( -0.08959 4.00000)
10.80818 8.03921 6.94827 -0.00006 -0.00592 -2.80398 ( -0.08959 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00090 0.00303 0.09907
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.007262 0.000013 0.000013
0.000009 7.013971 -0.000059
0.000007 -0.000046 7.305084
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.007262 0.000013 0.000013
0.000009 7.013971 -0.000059
0.000007 -0.000046 7.305084
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00087 0.00096 0.00006 0.00037 0.00018 48.82405
y -0.00102 0.00093 0.00050 0.00001 48.44672 -0.00017
z 43.80529 43.11752 -81.61945 0.00004 -0.00116 -0.00016
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00001 0.00001 0.00000 0.00000 0.00000 0.58558
y -0.00001 0.00001 0.00001 0.00000 0.58105 -0.00000
z 0.52538 0.51713 -0.97891 0.00000 -0.00001 -0.00000
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 2.66408 0.00003 -0.00004
2 0.00003 2.67877 -0.00036
3 -0.00003 -0.00744 2.62924
ion 2
1 2.66411 -0.00004 0.00004
2 0.00000 2.67873 0.00043
3 0.00002 0.00750 2.62924
ion 3
1 2.68252 -0.00002 -0.00002
2 0.00007 2.67667 0.01585
3 -0.00000 -0.01122 2.90796
ion 4
1 2.68241 0.00001 0.00001
2 -0.00002 2.67670 -0.01596
3 -0.00000 0.01123 2.90796
ion 5
1 2.66417 -0.00001 0.00004
2 0.00001 2.67865 -0.00041
3 0.00005 -0.00760 2.62920
ion 6
1 2.66418 0.00001 0.00001
2 0.00006 2.67874 0.00037
3 0.00004 0.00748 2.62927
ion 7
1 2.68244 0.00004 0.00004
2 -0.00002 2.67664 0.01585
3 0.00002 -0.01124 2.90797
ion 8
1 2.68258 0.00000 0.00005
2 -0.00005 2.67665 -0.01590
3 -0.00006 0.01118 2.90801
ion 9
1 2.66415 0.00002 0.00001
2 0.00000 2.67871 -0.00044
3 0.00003 -0.00754 2.62923
ion 10
1 2.66416 -0.00005 0.00003
2 0.00001 2.67874 0.00043
3 -0.00001 0.00745 2.62918
ion 11
1 2.68246 -0.00000 -0.00000
2 0.00002 2.67665 0.01588
3 0.00004 -0.01126 2.90797
ion 12
1 2.68249 -0.00005 0.00007
2 0.00003 2.67668 -0.01588
3 0.00001 0.01123 2.90794
ion 13
1 2.66413 0.00008 0.00003
2 0.00002 2.67871 -0.00045
3 -0.00000 -0.00750 2.62916
ion 14
1 2.66413 0.00001 -0.00002
2 0.00002 2.67874 0.00035
3 0.00001 0.00746 2.62913
ion 15
1 2.68246 -0.00004 -0.00006
2 0.00000 2.67672 0.01588
3 0.00010 -0.01117 2.90796
ion 16
1 2.68240 -0.00002 0.00000
2 0.00004 2.67670 -0.01589
3 -0.00004 0.01124 2.90800
ion 17
1 2.66418 0.00000 0.00003
2 -0.00006 2.67865 -0.00045
3 -0.00001 -0.00761 2.62921
ion 18
1 2.66421 -0.00007 0.00000
2 -0.00001 2.67875 0.00036
3 -0.00001 0.00750 2.62920
ion 19
1 2.68247 0.00002 0.00002
2 -0.00003 2.67668 0.01590
3 -0.00002 -0.01121 2.90805
ion 20
1 2.68254 0.00001 0.00001
2 0.00001 2.67665 -0.01592
3 0.00006 0.01120 2.90797
ion 21
1 2.66407 -0.00001 -0.00005
2 0.00005 2.67875 -0.00039
3 0.00000 -0.00749 2.62929
ion 22
1 2.66412 0.00002 -0.00004
2 -0.00003 2.67871 0.00040
3 -0.00003 0.00748 2.62925
ion 23
1 2.68250 -0.00001 0.00001
2 -0.00000 2.67666 0.01591
3 -0.00004 -0.01126 2.90795
ion 24
1 2.68243 0.00005 0.00000
2 0.00001 2.67667 -0.01598
3 0.00000 0.01120 2.90790
ion 25
1 2.66411 -0.00003 -0.00003
2 0.00005 2.67870 -0.00043
3 0.00001 -0.00757 2.62924
ion 26
1 2.66415 0.00001 -0.00007
2 -0.00004 2.67875 0.00041
3 -0.00005 0.00746 2.62918
ion 27
1 2.68248 -0.00004 -0.00001
2 0.00000 2.67664 0.01586
3 -0.00005 -0.01123 2.90793
ion 28
1 2.68244 -0.00004 -0.00001
2 0.00001 2.67663 -0.01593
3 0.00000 0.01120 2.90807
ion 29
1 2.66421 -0.00002 0.00002
2 -0.00008 2.67867 -0.00040
3 0.00003 -0.00752 2.62933
ion 30
1 2.66417 -0.00003 0.00003
2 -0.00001 2.67871 0.00040
3 0.00002 0.00750 2.62922
ion 31
1 2.68245 0.00008 -0.00000
2 -0.00003 2.67670 0.01588
3 -0.00002 -0.01130 2.90797
ion 32
1 2.68249 0.00003 0.00005
2 0.00003 2.67672 -0.01593
3 0.00004 0.01123 2.90798
ion 33
1 2.66420 -0.00001 0.00000
2 0.00003 2.67866 -0.00042
3 0.00003 -0.00754 2.62927
ion 34
1 2.66413 -0.00002 -0.00001
2 -0.00001 2.67872 0.00038
3 -0.00004 0.00749 2.62918
ion 35
1 2.68250 0.00002 -0.00001
2 0.00004 2.67668 0.01587
3 0.00005 -0.01127 2.90796
ion 36
1 2.68239 -0.00002 0.00002
2 0.00004 2.67673 -0.01593
3 0.00003 0.01124 2.90797
ion 37
1 2.66410 0.00001 0.00004
2 -0.00002 2.67867 -0.00041
3 -0.00000 -0.00753 2.62917
ion 38
1 2.66419 0.00000 0.00003
2 0.00000 2.67873 0.00039
3 0.00000 0.00749 2.62915
ion 39
1 2.68241 -0.00001 -0.00001
2 0.00001 2.67666 0.01588
3 0.00007 -0.01119 2.90805
ion 40
1 2.68252 -0.00004 0.00003
2 0.00001 2.67666 -0.01588
3 0.00001 0.01120 2.90796
ion 41
1 2.66405 0.00006 -0.00003
2 0.00006 2.67875 -0.00039
3 -0.00002 -0.00739 2.62923
ion 42
1 2.66416 0.00002 0.00003
2 0.00006 2.67875 0.00042
3 0.00004 0.00748 2.62924
ion 43
1 2.68246 -0.00001 0.00001
2 0.00005 2.67663 0.01582
3 0.00000 -0.01123 2.90797
ion 44
1 2.68253 -0.00000 0.00003
2 -0.00003 2.67664 -0.01592
3 -0.00000 0.01122 2.90794
ion 45
1 2.66413 0.00003 0.00004
2 -0.00001 2.67872 -0.00042
3 0.00004 -0.00755 2.62919
ion 46
1 2.66412 0.00003 0.00001
2 0.00002 2.67872 0.00039
3 0.00001 0.00747 2.62926
ion 47
1 2.68246 -0.00003 -0.00002
2 0.00003 2.67668 0.01583
3 0.00002 -0.01122 2.90800
ion 48
1 2.68241 -0.00003 -0.00001
2 -0.00000 2.67665 -0.01591
3 -0.00005 0.01121 2.90805
ion 49
1 2.66411 -0.00001 -0.00001
2 0.00005 2.67869 -0.00038
3 0.00003 -0.00757 2.62923
ion 50
1 2.66421 -0.00002 0.00003
2 -0.00000 2.67871 0.00038
3 0.00004 0.00751 2.62914
ion 51
1 2.68247 0.00005 0.00005
2 -0.00003 2.67666 0.01588
3 -0.00001 -0.01125 2.90801
ion 52
1 2.68254 0.00004 0.00005
2 -0.00004 2.67664 -0.01595
3 0.00000 0.01120 2.90805
ion 53
1 2.66419 0.00000 0.00004
2 -0.00004 2.67867 -0.00044
3 0.00003 -0.00761 2.62931
ion 54
1 2.66413 -0.00000 -0.00003
2 -0.00005 2.67872 0.00040
3 -0.00003 0.00749 2.62923
ion 55
1 2.68250 0.00003 -0.00001
2 0.00001 2.67663 0.01590
3 -0.00002 -0.01130 2.90795
ion 56
1 2.68243 0.00006 0.00002
2 0.00003 2.67666 -0.01595
3 0.00003 0.01122 2.90799
ion 57
1 2.66417 -0.00003 0.00006
2 -0.00004 2.67865 -0.00046
3 0.00001 -0.00759 2.62927
ion 58
1 2.66413 0.00001 -0.00004
2 -0.00002 2.67872 0.00044
3 -0.00003 0.00746 2.62924
ion 59
1 2.68252 -0.00006 -0.00004
2 -0.00001 2.67670 0.01589
3 0.00003 -0.01121 2.90794
ion 60
1 2.68241 0.00001 0.00001
2 0.00002 2.67668 -0.01590
3 -0.00003 0.01126 2.90795
ion 61
1 2.66408 0.00002 -0.00006
2 0.00002 2.67876 -0.00036
3 -0.00005 -0.00741 2.62925
ion 62
1 2.66416 -0.00006 -0.00002
2 -0.00002 2.67875 0.00040
3 -0.00005 0.00748 2.62920
ion 63
1 2.68244 -0.00000 -0.00001
2 -0.00002 2.67667 0.01586
3 -0.00007 -0.01122 2.90798
ion 64
1 2.68251 0.00003 -0.00002
2 0.00000 2.67670 -0.01593
3 0.00005 0.01124 2.90794
ion 65
1 -2.69706 0.00017 -0.00010
2 0.00001 -2.69900 0.00502
3 -0.00006 0.00946 -2.73244
ion 66
1 -2.69705 -0.00005 0.00002
2 -0.00001 -2.69907 -0.00501
3 0.00005 -0.00928 -2.73257
ion 67
1 -2.64962 -0.00005 0.00002
2 0.00006 -2.65635 0.01060
3 -0.00009 0.00588 -2.80460
ion 68
1 -2.64955 0.00002 -0.00003
2 0.00003 -2.65631 -0.01050
3 -0.00001 -0.00586 -2.80469
ion 69
1 -2.69705 0.00010 0.00001
2 -0.00001 -2.69920 0.00499
3 0.00002 0.00923 -2.73247
ion 70
1 -2.69704 0.00000 -0.00002
2 0.00000 -2.69909 -0.00495
3 -0.00001 -0.00934 -2.73248
ion 71
1 -2.64965 0.00002 -0.00010
2 -0.00013 -2.65633 0.01070
3 -0.00005 0.00594 -2.80481
ion 72
1 -2.64946 -0.00002 0.00003
2 -0.00004 -2.65632 -0.01050
3 -0.00013 -0.00590 -2.80463
ion 73
1 -2.69701 0.00001 0.00008
2 -0.00010 -2.69910 0.00495
3 0.00007 0.00943 -2.73250
ion 74
1 -2.69704 0.00004 0.00003
2 -0.00001 -2.69897 -0.00492
3 -0.00001 -0.00942 -2.73248
ion 75
1 -2.64973 -0.00004 -0.00000
2 0.00007 -2.65626 0.01052
3 0.00007 0.00601 -2.80464
ion 76
1 -2.64952 -0.00009 0.00007
2 -0.00003 -2.65631 -0.01048
3 0.00004 -0.00593 -2.80475
ion 77
1 -2.69697 -0.00014 0.00006
2 0.00007 -2.69914 0.00504
3 -0.00004 0.00920 -2.73239
ion 78
1 -2.69700 -0.00002 0.00000
2 -0.00005 -2.69903 -0.00495
3 0.00003 -0.00934 -2.73243
ion 79
1 -2.64964 -0.00008 0.00004
2 0.00019 -2.65625 0.01045
3 0.00014 0.00605 -2.80474
ion 80
1 -2.64955 0.00005 0.00000
2 0.00000 -2.65637 -0.01050
3 -0.00001 -0.00586 -2.80475
ion 81
1 -2.69699 -0.00012 0.00005
2 0.00003 -2.69913 0.00507
3 0.00001 0.00926 -2.73249
ion 82
1 -2.69714 0.00000 0.00002
2 -0.00003 -2.69908 -0.00489
3 0.00006 -0.00939 -2.73247
ion 83
1 -2.64961 0.00001 -0.00004
2 0.00014 -2.65611 0.01048
3 0.00005 0.00596 -2.80474
ion 84
1 -2.64946 -0.00001 -0.00006
2 -0.00004 -2.65635 -0.01048
3 0.00001 -0.00594 -2.80485
ion 85
1 -2.69709 -0.00003 0.00004
2 0.00010 -2.69902 0.00499
3 0.00003 0.00945 -2.73248
ion 86
1 -2.69703 -0.00003 -0.00010
2 0.00000 -2.69915 -0.00501
3 0.00004 -0.00936 -2.73247
ion 87
1 -2.64962 -0.00009 0.00006
2 0.00002 -2.65618 0.01047
3 -0.00008 0.00596 -2.80478
ion 88
1 -2.64950 0.00010 -0.00004
2 -0.00000 -2.65630 -0.01055
3 -0.00007 -0.00588 -2.80480
ion 89
1 -2.69705 0.00014 -0.00008
2 -0.00001 -2.69916 0.00493
3 -0.00004 0.00927 -2.73256
ion 90
1 -2.69708 -0.00005 0.00000
2 -0.00002 -2.69908 -0.00493
3 0.00000 -0.00930 -2.73241
ion 91
1 -2.64962 0.00007 -0.00002
2 -0.00020 -2.65636 0.01050
3 -0.00014 0.00591 -2.80478
ion 92
1 -2.64949 0.00009 0.00000
2 -0.00001 -2.65632 -0.01048
3 0.00004 -0.00585 -2.80468
ion 93
1 -2.69702 0.00008 -0.00009
2 0.00001 -2.69910 0.00500
3 0.00010 0.00936 -2.73244
ion 94
1 -2.69707 -0.00004 0.00001
2 -0.00003 -2.69906 -0.00503
3 0.00003 -0.00931 -2.73243
ion 95
1 -2.64959 0.00010 -0.00001
2 -0.00010 -2.65625 0.01049
3 -0.00007 0.00604 -2.80476
ion 96
1 -2.64954 0.00002 0.00003
2 -0.00002 -2.65635 -0.01051
3 -0.00007 -0.00599 -2.80473
ion 97
1 -2.69701 0.00015 -0.00006
2 -0.00003 -2.69915 0.00500
3 0.00002 0.00933 -2.73247
ion 98
1 -2.69706 -0.00004 -0.00004
2 -0.00006 -2.69900 -0.00501
3 -0.00005 -0.00938 -2.73249
ion 99
1 -2.64966 -0.00002 -0.00000
2 0.00010 -2.65628 0.01055
3 0.00013 0.00588 -2.80463
ion 100
1 -2.64951 -0.00005 -0.00003
2 0.00002 -2.65628 -0.01045
3 0.00001 -0.00586 -2.80477
ion 101
1 -2.69713 0.00008 -0.00005
2 0.00001 -2.69915 0.00501
3 0.00002 0.00931 -2.73250
ion 102
1 -2.69701 -0.00003 0.00006
2 -0.00002 -2.69907 -0.00494
3 0.00003 -0.00931 -2.73242
ion 103
1 -2.64973 -0.00004 0.00000
2 0.00017 -2.65622 0.01047
3 0.00015 0.00604 -2.80470
ion 104
1 -2.64950 -0.00010 0.00005
2 0.00001 -2.65631 -0.01047
3 0.00003 -0.00595 -2.80481
ion 105
1 -2.69704 -0.00003 0.00003
2 0.00005 -2.69902 0.00503
3 0.00006 0.00953 -2.73242
ion 106
1 -2.69706 0.00001 -0.00001
2 0.00002 -2.69900 -0.00499
3 -0.00005 -0.00938 -2.73251
ion 107
1 -2.64967 -0.00001 0.00002
2 -0.00001 -2.65626 0.01066
3 -0.00009 0.00595 -2.80462
ion 108
1 -2.64950 -0.00009 -0.00001
2 -0.00001 -2.65638 -0.01053
3 -0.00001 -0.00584 -2.80468
ion 109
1 -2.69701 -0.00005 0.00011
2 -0.00006 -2.69920 0.00498
3 0.00001 0.00925 -2.73243
ion 110
1 -2.69700 -0.00005 -0.00005
2 0.00000 -2.69911 -0.00493
3 -0.00005 -0.00930 -2.73246
ion 111
1 -2.64955 -0.00005 -0.00001
2 -0.00006 -2.65636 0.01056
3 -0.00009 0.00594 -2.80470
ion 112
1 -2.64951 0.00002 0.00001
2 -0.00003 -2.65631 -0.01050
3 -0.00005 -0.00587 -2.80457
ion 113
1 -2.69698 -0.00008 0.00007
2 -0.00001 -2.69915 0.00499
3 0.00001 0.00926 -2.73254
ion 114
1 -2.69716 0.00002 0.00003
2 0.00004 -2.69909 -0.00495
3 0.00005 -0.00929 -2.73243
ion 115
1 -2.64961 0.00013 -0.00009
2 -0.00019 -2.65632 0.01063
3 -0.00008 0.00585 -2.80476
ion 116
1 -2.64950 -0.00002 -0.00001
2 -0.00011 -2.65634 -0.01045
3 -0.00008 -0.00592 -2.80473
ion 117
1 -2.69699 -0.00011 0.00010
2 0.00003 -2.69915 0.00499
3 0.00011 0.00930 -2.73245
ion 118
1 -2.69703 -0.00007 -0.00004
2 -0.00006 -2.69909 -0.00497
3 0.00003 -0.00933 -2.73241
ion 119
1 -2.64963 0.00007 0.00005
2 -0.00007 -2.65626 0.01049
3 -0.00006 0.00598 -2.80481
ion 120
1 -2.64949 0.00004 -0.00001
2 0.00004 -2.65632 -0.01048
3 -0.00003 -0.00593 -2.80482
ion 121
1 -2.69705 0.00003 -0.00005
2 -0.00002 -2.69910 0.00504
3 0.00005 0.00923 -2.73250
ion 122
1 -2.69704 -0.00003 -0.00006
2 -0.00003 -2.69907 -0.00498
3 -0.00003 -0.00937 -2.73255
ion 123
1 -2.64967 -0.00009 0.00008
2 0.00010 -2.65621 0.01045
3 0.00008 0.00596 -2.80476
ion 124
1 -2.64947 0.00009 -0.00008
2 -0.00003 -2.65636 -0.01056
3 0.00004 -0.00581 -2.80482
ion 125
1 -2.69705 0.00012 -0.00019
2 0.00003 -2.69898 0.00498
3 -0.00009 0.00946 -2.73249
ion 126
1 -2.69706 -0.00000 -0.00003
2 -0.00005 -2.69906 -0.00495
3 -0.00002 -0.00942 -2.73244
ion 127
1 -2.64961 0.00001 0.00002
2 0.00003 -2.65623 0.01044
3 -0.00011 0.00610 -2.80473
ion 128
1 -2.64951 -0.00002 -0.00004
2 0.00001 -2.65640 -0.01054
3 -0.00006 -0.00594 -2.80476
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 14456.8271: real time 14479.5710
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): 14510.158
User time (sec): 14315.677
System time (sec): 194.481
Elapsed time (sec): 14532.878
Maximum memory used (kb): 11811564.
Average memory used (kb): N/A
Minor page faults: 24851965
Major page faults: 0
Voluntary context switches: 275576
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