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d4578c7991e48140b6f885b2acb110776b56040c
ufo/test/raman-extract/0/251/+/OUTCAR
chn d4578c7991 fix
2024-12-24 17:47:02 +08:00

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vasp.6.4.2 20Jul23 (build Jun 11 2024 05:00:41) complex
executed on LinuxNV date 2024.11.23 11:25:46
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 8 3.08 7 3.08 5 3.09 21 3.09
13 3.09 29 3.09 17 3.09 49 3.09 20 3.10 4 3.10 3 3.10 19 3.10
2 0.125 0.417 0.750- 76 1.88 92 1.88 66 1.90 72 1.92 6 3.09 14 3.09 22 3.09 30 3.09
18 3.09 50 3.09 11 3.09 27 3.09 12 3.09 28 3.09 7 3.10 8 3.10
3 0.000 0.999 1.000- 74 1.88 122 1.88 67 1.90 70 1.92 13 3.08 7 3.09 15 3.09 55 3.09
63 3.09 19 3.09 51 3.09 58 3.09 10 3.09 1 3.10 49 3.10 6 3.10
4 0.000 0.999 0.500- 77 1.86 68 1.90 65 1.90 113 1.90 13 3.08 16 3.09 64 3.09 56 3.09
8 3.09 20 3.09 52 3.09 58 3.09 10 3.09 1 3.10 49 3.10 6 3.10
5 0.000 0.334 0.250- 75 1.87 69 1.90 71 1.90 119 1.90 12 3.08 11 3.08 1 3.09 49 3.09
9 3.09 57 3.09 53 3.09 21 3.09 56 3.10 8 3.10 7 3.10 55 3.10
6 0.000 0.167 0.750- 72 1.88 120 1.88 70 1.90 68 1.92 2 3.09 10 3.09 50 3.09 58 3.09
54 3.09 22 3.09 55 3.09 7 3.09 56 3.09 8 3.09 3 3.10 4 3.10
7 0.125 0.249 1.000- 70 1.88 86 1.88 71 1.90 66 1.92 1 3.08 3 3.09 11 3.09 19 3.09
27 3.09 23 3.09 55 3.09 22 3.09 6 3.09 5 3.10 21 3.10 2 3.10
8 0.125 0.249 0.500- 65 1.86 72 1.90 69 1.90 85 1.90 1 3.08 12 3.09 28 3.09 20 3.09
4 3.09 24 3.09 56 3.09 22 3.09 6 3.09 5 3.10 21 3.10 2 3.10
9 0.125 0.584 0.250- 79 1.87 73 1.90 75 1.90 91 1.90 16 3.08 15 3.08 5 3.09 13 3.09
21 3.09 29 3.09 25 3.09 57 3.09 12 3.10 28 3.10 27 3.10 11 3.10
10 0.125 0.917 0.750- 68 1.88 84 1.88 74 1.90 80 1.92 6 3.09 14 3.09 22 3.09 30 3.09
26 3.09 58 3.09 3 3.09 19 3.09 4 3.09 20 3.09 15 3.10 16 3.10
11 0.000 0.499 1.000- 66 1.88 114 1.88 75 1.90 78 1.92 5 3.08 7 3.09 15 3.09 55 3.09
63 3.09 59 3.09 27 3.09 50 3.09 2 3.09 9 3.10 57 3.10 14 3.10
12 0.000 0.499 0.500- 69 1.86 76 1.90 73 1.90 121 1.90 5 3.08 8 3.09 16 3.09 56 3.09
64 3.09 60 3.09 28 3.09 50 3.09 2 3.09 9 3.10 57 3.10 14 3.10
13 0.000 0.834 0.250- 67 1.87 77 1.90 79 1.90 127 1.90 4 3.08 3 3.08 9 3.09 57 3.09
49 3.09 1 3.09 29 3.09 61 3.09 16 3.10 64 3.10 63 3.10 15 3.10
14 0.000 0.667 0.750- 80 1.88 128 1.88 78 1.90 76 1.92 2 3.09 10 3.09 50 3.09 58 3.09
30 3.09 62 3.09 15 3.09 63 3.09 16 3.09 64 3.09 11 3.10 12 3.10
15 0.125 0.749 1.000- 78 1.88 94 1.88 79 1.90 74 1.92 9 3.08 3 3.09 11 3.09 19 3.09
27 3.09 31 3.09 63 3.09 14 3.09 30 3.09 29 3.10 13 3.10 10 3.10
16 0.125 0.749 0.500- 73 1.86 80 1.90 77 1.90 93 1.90 9 3.08 4 3.09 20 3.09 12 3.09
28 3.09 32 3.09 64 3.09 14 3.09 30 3.09 29 3.10 13 3.10 10 3.10
17 0.375 0.084 0.250- 87 1.87 81 1.90 83 1.90 99 1.90 24 3.08 23 3.08 21 3.09 37 3.09
29 3.09 45 3.09 1 3.09 33 3.09 20 3.10 36 3.10 35 3.10 19 3.10
18 0.375 0.417 0.750- 92 1.88 108 1.88 82 1.90 88 1.92 22 3.09 30 3.09 38 3.09 46 3.09
2 3.09 34 3.09 43 3.09 27 3.09 44 3.09 28 3.09 23 3.10 24 3.10
19 0.250 0.999 1.000- 74 1.88 90 1.88 83 1.90 86 1.92 29 3.08 15 3.09 23 3.09 7 3.09
31 3.09 3 3.09 35 3.09 26 3.09 10 3.09 17 3.10 1 3.10 22 3.10
20 0.250 0.999 0.500- 93 1.86 84 1.90 65 1.90 81 1.90 29 3.08 16 3.09 32 3.09 8 3.09
24 3.09 4 3.09 36 3.09 26 3.09 10 3.09 17 3.10 1 3.10 22 3.10
21 0.250 0.334 0.250- 91 1.87 85 1.90 87 1.90 71 1.90 28 3.08 27 3.08 1 3.09 17 3.09
9 3.09 25 3.09 5 3.09 37 3.09 8 3.10 24 3.10 23 3.10 7 3.10
22 0.250 0.167 0.750- 72 1.88 88 1.88 86 1.90 84 1.92 2 3.09 10 3.09 18 3.09 26 3.09
6 3.09 38 3.09 7 3.09 23 3.09 8 3.09 24 3.09 19 3.10 20 3.10
23 0.375 0.249 1.000- 86 1.88 102 1.88 87 1.90 82 1.92 17 3.08 19 3.09 27 3.09 35 3.09
43 3.09 39 3.09 7 3.09 22 3.09 38 3.09 37 3.10 21 3.10 18 3.10
24 0.375 0.249 0.500- 81 1.86 88 1.90 85 1.90 101 1.90 17 3.08 28 3.09 44 3.09 36 3.09
20 3.09 40 3.09 8 3.09 22 3.09 38 3.09 37 3.10 21 3.10 18 3.10
25 0.375 0.584 0.250- 95 1.87 89 1.90 91 1.90 107 1.90 32 3.08 31 3.08 21 3.09 29 3.09
37 3.09 45 3.09 41 3.09 9 3.09 44 3.10 28 3.10 27 3.10 43 3.10
26 0.375 0.917 0.750- 84 1.88 100 1.88 90 1.90 96 1.92 22 3.09 30 3.09 38 3.09 46 3.09
42 3.09 10 3.09 35 3.09 19 3.09 36 3.09 20 3.09 31 3.10 32 3.10
27 0.250 0.499 1.000- 66 1.88 82 1.88 91 1.90 94 1.92 21 3.08 15 3.09 7 3.09 23 3.09
31 3.09 11 3.09 43 3.09 2 3.09 18 3.09 9 3.10 25 3.10 30 3.10
28 0.250 0.499 0.500- 85 1.86 92 1.90 89 1.90 73 1.90 21 3.08 16 3.09 8 3.09 24 3.09
32 3.09 12 3.09 44 3.09 2 3.09 18 3.09 9 3.10 25 3.10 30 3.10
29 0.250 0.834 0.250- 83 1.87 93 1.90 79 1.90 95 1.90 20 3.08 19 3.08 9 3.09 25 3.09
17 3.09 1 3.09 13 3.09 45 3.09 32 3.10 16 3.10 15 3.10 31 3.10
30 0.250 0.667 0.750- 80 1.88 96 1.88 94 1.90 92 1.92 2 3.09 10 3.09 18 3.09 26 3.09
14 3.09 46 3.09 31 3.09 15 3.09 32 3.09 16 3.09 27 3.10 28 3.10
31 0.375 0.749 1.000- 94 1.88 110 1.88 95 1.90 90 1.92 25 3.08 19 3.09 27 3.09 35 3.09
43 3.09 15 3.09 47 3.09 46 3.09 30 3.09 29 3.10 45 3.10 26 3.10
32 0.375 0.749 0.500- 89 1.86 96 1.90 93 1.90 109 1.90 25 3.08 20 3.09 36 3.09 28 3.09
44 3.09 16 3.09 48 3.09 46 3.09 30 3.09 29 3.10 45 3.10 26 3.10
33 0.625 0.084 0.250- 103 1.87 97 1.90 99 1.90 115 1.90 40 3.08 39 3.08 37 3.09 53 3.09
45 3.09 61 3.09 17 3.09 49 3.09 36 3.10 52 3.10 51 3.10 35 3.10
34 0.625 0.417 0.750- 108 1.88 124 1.88 98 1.90 104 1.92 38 3.09 46 3.09 54 3.09 62 3.09
18 3.09 50 3.09 59 3.09 43 3.09 60 3.09 44 3.09 39 3.10 40 3.10
35 0.500 0.999 1.000- 90 1.88 106 1.88 99 1.90 102 1.92 45 3.08 31 3.09 39 3.09 23 3.09
47 3.09 19 3.09 51 3.09 42 3.09 26 3.09 33 3.10 17 3.10 38 3.10
36 0.500 0.999 0.500- 109 1.86 100 1.90 81 1.90 97 1.90 45 3.08 32 3.09 48 3.09 24 3.09
40 3.09 20 3.09 52 3.09 42 3.09 26 3.09 33 3.10 17 3.10 38 3.10
37 0.500 0.334 0.250- 107 1.87 101 1.90 103 1.90 87 1.90 44 3.08 43 3.08 17 3.09 33 3.09
25 3.09 41 3.09 21 3.09 53 3.09 24 3.10 40 3.10 39 3.10 23 3.10
38 0.500 0.167 0.750- 88 1.88 104 1.88 102 1.90 100 1.92 18 3.09 26 3.09 34 3.09 42 3.09
22 3.09 54 3.09 23 3.09 39 3.09 24 3.09 40 3.09 35 3.10 36 3.10
39 0.625 0.249 1.000- 102 1.88 118 1.88 103 1.90 98 1.92 33 3.08 35 3.09 43 3.09 51 3.09
59 3.09 55 3.09 23 3.09 38 3.09 54 3.09 53 3.10 37 3.10 34 3.10
40 0.625 0.249 0.500- 97 1.86 104 1.90 101 1.90 117 1.90 33 3.08 44 3.09 60 3.09 52 3.09
36 3.09 56 3.09 24 3.09 38 3.09 54 3.09 53 3.10 37 3.10 34 3.10
41 0.625 0.584 0.250- 111 1.87 105 1.90 107 1.90 123 1.90 48 3.08 47 3.08 37 3.09 45 3.09
53 3.09 61 3.09 57 3.09 25 3.09 60 3.10 44 3.10 43 3.10 59 3.10
42 0.625 0.917 0.750- 100 1.88 116 1.88 106 1.90 112 1.92 38 3.09 46 3.09 54 3.09 62 3.09
58 3.09 26 3.09 51 3.09 35 3.09 52 3.09 36 3.09 47 3.10 48 3.10
43 0.500 0.499 1.000- 82 1.88 98 1.88 107 1.90 110 1.92 37 3.08 31 3.09 23 3.09 39 3.09
47 3.09 27 3.09 59 3.09 18 3.09 34 3.09 25 3.10 41 3.10 46 3.10
44 0.500 0.499 0.500- 101 1.86 108 1.90 105 1.90 89 1.90 37 3.08 32 3.09 24 3.09 40 3.09
48 3.09 28 3.09 60 3.09 18 3.09 34 3.09 25 3.10 41 3.10 46 3.10
45 0.500 0.834 0.250- 99 1.87 109 1.90 95 1.90 111 1.90 36 3.08 35 3.08 25 3.09 41 3.09
33 3.09 17 3.09 29 3.09 61 3.09 48 3.10 32 3.10 31 3.10 47 3.10
46 0.500 0.667 0.750- 96 1.88 112 1.88 110 1.90 108 1.92 18 3.09 26 3.09 34 3.09 42 3.09
30 3.09 62 3.09 47 3.09 31 3.09 48 3.09 32 3.09 43 3.10 44 3.10
47 0.625 0.749 1.000- 110 1.88 126 1.88 111 1.90 106 1.92 41 3.08 35 3.09 43 3.09 51 3.09
59 3.09 31 3.09 63 3.09 62 3.09 46 3.09 45 3.10 61 3.10 42 3.10
48 0.625 0.749 0.500- 105 1.86 112 1.90 109 1.90 125 1.90 41 3.08 36 3.09 52 3.09 44 3.09
60 3.09 32 3.09 64 3.09 62 3.09 46 3.09 45 3.10 61 3.10 42 3.10
49 0.875 0.084 0.250- 119 1.87 113 1.90 115 1.90 67 1.90 56 3.08 55 3.08 5 3.09 53 3.09
13 3.09 61 3.09 1 3.09 33 3.09 4 3.10 52 3.10 51 3.10 3 3.10
50 0.875 0.417 0.750- 76 1.88 124 1.88 114 1.90 120 1.92 6 3.09 14 3.09 54 3.09 62 3.09
2 3.09 34 3.09 59 3.09 11 3.09 60 3.09 12 3.09 55 3.10 56 3.10
51 0.750 0.999 1.000- 106 1.88 122 1.88 115 1.90 118 1.92 61 3.08 47 3.09 55 3.09 39 3.09
63 3.09 35 3.09 3 3.09 42 3.09 58 3.09 33 3.10 49 3.10 54 3.10
52 0.750 0.999 0.500- 125 1.86 116 1.90 97 1.90 113 1.90 61 3.08 48 3.09 64 3.09 40 3.09
56 3.09 36 3.09 4 3.09 42 3.09 58 3.09 33 3.10 49 3.10 54 3.10
53 0.750 0.334 0.250- 123 1.87 117 1.90 119 1.90 103 1.90 60 3.08 59 3.08 33 3.09 49 3.09
41 3.09 57 3.09 37 3.09 5 3.09 56 3.10 40 3.10 39 3.10 55 3.10
54 0.750 0.167 0.750- 104 1.88 120 1.88 118 1.90 116 1.92 34 3.09 42 3.09 50 3.09 58 3.09
38 3.09 6 3.09 55 3.09 39 3.09 56 3.09 40 3.09 51 3.10 52 3.10
55 0.875 0.249 1.000- 70 1.88 118 1.88 119 1.90 114 1.92 49 3.08 11 3.09 3 3.09 51 3.09
59 3.09 39 3.09 7 3.09 54 3.09 6 3.09 5 3.10 53 3.10 50 3.10
56 0.875 0.249 0.500- 113 1.86 120 1.90 117 1.90 69 1.90 49 3.08 12 3.09 60 3.09 52 3.09
4 3.09 40 3.09 8 3.09 54 3.09 6 3.09 5 3.10 53 3.10 50 3.10
57 0.875 0.584 0.250- 127 1.87 121 1.90 123 1.90 75 1.90 64 3.08 63 3.08 53 3.09 61 3.09
5 3.09 13 3.09 9 3.09 41 3.09 60 3.10 12 3.10 11 3.10 59 3.10
58 0.875 0.917 0.750- 68 1.88 116 1.88 122 1.90 128 1.92 6 3.09 14 3.09 54 3.09 62 3.09
10 3.09 42 3.09 3 3.09 51 3.09 4 3.09 52 3.09 63 3.10 64 3.10
59 0.750 0.499 1.000- 98 1.88 114 1.88 123 1.90 126 1.92 53 3.08 47 3.09 39 3.09 55 3.09
63 3.09 11 3.09 43 3.09 50 3.09 34 3.09 57 3.10 41 3.10 62 3.10
60 0.750 0.499 0.500- 117 1.86 124 1.90 121 1.90 105 1.90 53 3.08 48 3.09 40 3.09 56 3.09
64 3.09 12 3.09 44 3.09 50 3.09 34 3.09 57 3.10 41 3.10 62 3.10
61 0.750 0.834 0.250- 115 1.87 125 1.90 111 1.90 127 1.90 52 3.08 51 3.08 41 3.09 57 3.09
49 3.09 33 3.09 13 3.09 45 3.09 48 3.10 64 3.10 63 3.10 47 3.10
62 0.750 0.667 0.750- 112 1.88 128 1.88 126 1.90 124 1.92 34 3.09 42 3.09 50 3.09 58 3.09
14 3.09 46 3.09 47 3.09 63 3.09 48 3.09 64 3.09 59 3.10 60 3.10
63 0.875 0.749 1.000- 78 1.88 126 1.88 127 1.90 122 1.92 57 3.08 11 3.09 51 3.09 3 3.09
59 3.09 47 3.09 15 3.09 14 3.09 62 3.09 61 3.10 13 3.10 58 3.10
64 0.875 0.749 0.500- 121 1.86 128 1.90 125 1.90 77 1.90 57 3.08 52 3.09 4 3.09 12 3.09
60 3.09 48 3.09 16 3.09 14 3.09 62 3.09 61 3.10 13 3.10 58 3.10
65 0.125 0.085 0.438- 8 1.86 1 1.90 4 1.90 20 1.90
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 1.90 1 1.90 49 1.90
68 0.000 0.998 0.687- 10 1.88 58 1.88 4 1.90 6 1.92
69 0.000 0.335 0.438- 12 1.86 5 1.90 8 1.90 56 1.90
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 1.90 5 1.90 21 1.90
72 0.125 0.248 0.687- 6 1.88 22 1.88 8 1.90 2 1.92
73 0.125 0.585 0.438- 16 1.86 9 1.90 12 1.90 28 1.90
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 1.90 9 1.90 57 1.90
76 0.000 0.498 0.687- 2 1.88 50 1.88 12 1.90 14 1.92
77 0.000 0.835 0.438- 4 1.86 13 1.90 16 1.90 64 1.90
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 1.90 13 1.90 29 1.90
80 0.125 0.748 0.687- 14 1.88 30 1.88 16 1.90 10 1.92
81 0.375 0.085 0.438- 24 1.86 17 1.90 20 1.90 36 1.90
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 1.90 1 1.90 17 1.90
84 0.250 0.998 0.687- 10 1.88 26 1.88 20 1.90 22 1.92
85 0.250 0.335 0.438- 28 1.86 21 1.90 24 1.90 8 1.90
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 1.90 21 1.90 37 1.90
88 0.375 0.248 0.687- 22 1.88 38 1.88 24 1.90 18 1.92
89 0.375 0.585 0.438- 32 1.86 25 1.90 28 1.90 44 1.90
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 1.90 25 1.90 9 1.90
92 0.250 0.498 0.687- 2 1.88 18 1.88 28 1.90 30 1.92
93 0.250 0.835 0.438- 20 1.86 29 1.90 16 1.90 32 1.90
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 1.90 29 1.90 45 1.90
96 0.375 0.748 0.687- 30 1.88 46 1.88 32 1.90 26 1.92
97 0.625 0.085 0.438- 40 1.86 33 1.90 36 1.90 52 1.90
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 1.90 17 1.90 33 1.90
100 0.500 0.998 0.687- 26 1.88 42 1.88 36 1.90 38 1.92
101 0.500 0.335 0.438- 44 1.86 37 1.90 40 1.90 24 1.90
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 1.90 37 1.90 53 1.90
104 0.625 0.248 0.687- 38 1.88 54 1.88 40 1.90 34 1.92
105 0.625 0.585 0.438- 48 1.86 41 1.90 44 1.90 60 1.90
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 1.90 41 1.90 25 1.90
108 0.500 0.498 0.687- 18 1.88 34 1.88 44 1.90 46 1.92
109 0.500 0.835 0.438- 36 1.86 45 1.90 32 1.90 48 1.90
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 1.90 45 1.90 61 1.90
112 0.625 0.748 0.687- 46 1.88 62 1.88 48 1.90 42 1.92
113 0.875 0.085 0.438- 56 1.86 49 1.90 52 1.90 4 1.90
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 1.90 33 1.90 49 1.90
116 0.750 0.998 0.687- 42 1.88 58 1.88 52 1.90 54 1.92
117 0.750 0.335 0.438- 60 1.86 53 1.90 56 1.90 40 1.90
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 1.90 53 1.90 5 1.90
120 0.875 0.248 0.687- 6 1.88 54 1.88 56 1.90 50 1.92
121 0.875 0.585 0.438- 64 1.86 57 1.90 60 1.90 12 1.90
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 1.90 57 1.90 41 1.90
124 0.750 0.498 0.687- 34 1.88 50 1.88 60 1.90 62 1.92
125 0.750 0.835 0.438- 52 1.86 61 1.90 48 1.90 64 1.90
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 1.90 61 1.90 13 1.90
128 0.875 0.748 0.687- 14 1.88 62 1.88 64 1.90 58 1.92
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1335.8603
direct lattice vectors reciprocal lattice vectors
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
length of vectors
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
position of ions in fractional coordinates (direct lattice)
0.125000000 0.084025200 0.249905000
0.125000000 0.417358000 0.749905000
0.000000000 0.999277000 0.999848000
0.000000000 0.999276927 0.499848000
0.000000000 0.334025000 0.249905000
0.000000000 0.167358000 0.749905000
0.125000000 0.249277000 0.999848000
0.125000000 0.249277000 0.499848000
0.125000000 0.584025000 0.249905000
0.125000000 0.917358000 0.749905000
0.000000000 0.499277000 0.999848000
0.000000000 0.499277000 0.499848000
0.000000000 0.834025000 0.249905000
0.000000000 0.667358000 0.749905000
0.125000000 0.749277000 0.999848000
0.125000000 0.749277000 0.499848000
0.375000000 0.084025200 0.249905000
0.375000000 0.417358000 0.749905000
0.250000000 0.999277000 0.999848000
0.250000000 0.999276927 0.499848000
0.250000000 0.334025000 0.249905000
0.250000000 0.167358000 0.749905000
0.375000000 0.249277000 0.999848000
0.375000000 0.249277000 0.499848000
0.375000000 0.584025000 0.249905000
0.375000000 0.917358000 0.749905000
0.250000000 0.499277000 0.999848000
0.250000000 0.499277000 0.499848000
0.250000000 0.834025000 0.249905000
0.250000000 0.667358000 0.749905000
0.375000000 0.749277000 0.999848000
0.375000000 0.749277000 0.499848000
0.625000000 0.084025200 0.249905000
0.625000000 0.417358000 0.749905000
0.500000000 0.999277000 0.999848000
0.500000000 0.999276927 0.499848000
0.500000000 0.334025000 0.249905000
0.500000000 0.167358000 0.749905000
0.625000000 0.249277000 0.999848000
0.625000000 0.249277000 0.499848000
0.625000000 0.584025000 0.249905000
0.625000000 0.917358000 0.749905000
0.500000000 0.499277000 0.999848000
0.500000000 0.499277000 0.499848000
0.500000000 0.834025000 0.249905000
0.500000000 0.667358000 0.749905000
0.625000000 0.749277000 0.999848000
0.625000000 0.749277000 0.499848000
0.875000000 0.084025200 0.249905000
0.875000000 0.417358000 0.749905000
0.750000000 0.999277000 0.999848000
0.750000000 0.999276927 0.499848000
0.750000000 0.334025000 0.249905000
0.750000000 0.167358000 0.749905000
0.875000000 0.249277000 0.999848000
0.875000000 0.249277000 0.499848000
0.875000000 0.584025000 0.249905000
0.875000000 0.917358000 0.749905000
0.750000000 0.499277000 0.999848000
0.750000000 0.499277000 0.499848000
0.750000000 0.834025000 0.249905000
0.750000000 0.667358000 0.749905000
0.875000000 0.749277000 0.999848000
0.875000000 0.749277000 0.499848000
0.125000000 0.085203100 0.437941000
0.125000000 0.418536000 0.937941000
0.000000000 0.998204000 0.187296000
0.000000000 0.998203510 0.687296000
0.000000000 0.335203000 0.437941000
0.000000000 0.168536000 0.937941000
0.125000000 0.248204000 0.187296000
0.125000000 0.248204000 0.687296000
0.125000000 0.585203000 0.437941000
0.125000000 0.918536000 0.937941000
0.000000000 0.498204000 0.187296000
0.000000000 0.498204000 0.687296000
0.000000000 0.835203000 0.437941000
0.000000000 0.668536000 0.937941000
0.125000000 0.748204000 0.187296000
0.125000000 0.748204000 0.687296000
0.375000000 0.085203100 0.437941000
0.375000000 0.418536000 0.937941000
0.250000000 0.998204000 0.187296000
0.250000000 0.998203510 0.687296000
0.250000000 0.335203000 0.437941000
0.250000000 0.168536000 0.937941000
0.375000000 0.248204000 0.187296000
0.375000000 0.248204000 0.687296000
0.375000000 0.585203000 0.437941000
0.375000000 0.918536000 0.937941000
0.250000000 0.498204000 0.187296000
0.250000000 0.498204000 0.687296000
0.250000000 0.835203000 0.437941000
0.250000000 0.668536000 0.937941000
0.375000000 0.748204000 0.187296000
0.375000000 0.748204000 0.687296000
0.625000000 0.085203100 0.437941000
0.625000000 0.418536000 0.937941000
0.500000000 0.998204000 0.187296000
0.500000000 0.998203510 0.687296000
0.500000000 0.335203000 0.437941000
0.500000000 0.168536000 0.937941000
0.625000000 0.248204000 0.187296000
0.625000000 0.248204000 0.687296000
0.625000000 0.585203000 0.437941000
0.625000000 0.918536000 0.937941000
0.500000000 0.498204000 0.187296000
0.500000000 0.498204000 0.687296000
0.500000000 0.835203000 0.437941000
0.500000000 0.668536000 0.937941000
0.625000000 0.748204000 0.187296000
0.625000000 0.748204000 0.687296000
0.875000000 0.085203100 0.437941000
0.875000000 0.418536000 0.937941000
0.750000000 0.998204000 0.187296000
0.750000000 0.998203510 0.687296000
0.750000000 0.335203000 0.437941000
0.750000000 0.168536000 0.937941000
0.875000000 0.248204000 0.187296000
0.875000000 0.248204000 0.687296000
0.875000000 0.585203000 0.437941000
0.875000000 0.918536000 0.937941000
0.750000000 0.498204000 0.187296000
0.750000000 0.498204000 0.687296000
0.750000000 0.835203000 0.437941000
0.750000000 0.668536000 0.937941000
0.875000000 0.748204000 0.187296000
0.875000000 0.748204000 0.687296000
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
----------------------------------------------------------------------------------------
KPOINTS: some comment make VASP happy
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.026985746 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.031160511 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.032971308 0.000000000 0.000000000 0.333333333
Length of vectors
0.026985746 0.031160511 0.032971308
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 14 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
0.000000 0.000000 0.333333 2.000000
0.333333 0.000000 0.333333 2.000000
-0.333333 0.000000 0.333333 2.000000
0.000000 0.333333 0.333333 2.000000
0.000000 -0.333333 0.333333 2.000000
0.333333 0.333333 0.333333 2.000000
-0.333333 -0.333333 0.333333 2.000000
-0.333333 0.333333 -0.333333 2.000000
0.333333 -0.333333 -0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.026986 0.000000 0.000000 2.000000
0.000000 0.031161 0.000000 2.000000
0.026986 0.031161 0.000000 2.000000
-0.026986 0.031161 0.000000 2.000000
0.000000 0.000000 0.032971 2.000000
0.026986 0.000000 0.032971 2.000000
-0.026986 0.000000 0.032971 2.000000
0.000000 0.031161 0.032971 2.000000
0.000000 -0.031161 0.032971 2.000000
0.026986 0.031161 0.032971 2.000000
-0.026986 -0.031161 0.032971 2.000000
-0.026986 0.031161 -0.032971 2.000000
0.026986 -0.031161 -0.032971 2.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 27 k-points in 1st BZ
the following 27 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.03703704 1 t-inv F
0.333333 0.000000 0.000000 0.03703704 2 t-inv F
0.000000 0.333333 0.000000 0.03703704 3 t-inv F
0.333333 0.333333 0.000000 0.03703704 4 t-inv F
-0.333333 0.333333 0.000000 0.03703704 5 t-inv F
0.000000 0.000000 0.333333 0.03703704 6 t-inv F
0.333333 0.000000 0.333333 0.03703704 7 t-inv F
-0.333333 0.000000 0.333333 0.03703704 8 t-inv F
0.000000 0.333333 0.333333 0.03703704 9 t-inv F
0.000000 -0.333333 0.333333 0.03703704 10 t-inv F
0.333333 0.333333 0.333333 0.03703704 11 t-inv F
-0.333333 -0.333333 0.333333 0.03703704 12 t-inv F
-0.333333 0.333333 -0.333333 0.03703704 13 t-inv F
0.333333 -0.333333 -0.333333 0.03703704 14 t-inv F
-0.333333 -0.000000 -0.000000 0.03703704 2 t-inv T
-0.000000 -0.333333 -0.000000 0.03703704 3 t-inv T
-0.333333 -0.333333 -0.000000 0.03703704 4 t-inv T
0.333333 -0.333333 -0.000000 0.03703704 5 t-inv T
-0.000000 -0.000000 -0.333333 0.03703704 6 t-inv T
-0.333333 -0.000000 -0.333333 0.03703704 7 t-inv T
0.333333 -0.000000 -0.333333 0.03703704 8 t-inv T
-0.000000 -0.333333 -0.333333 0.03703704 9 t-inv T
-0.000000 0.333333 -0.333333 0.03703704 10 t-inv T
-0.333333 -0.333333 -0.333333 0.03703704 11 t-inv T
0.333333 0.333333 -0.333333 0.03703704 12 t-inv T
0.333333 -0.333333 0.333333 0.03703704 13 t-inv T
-0.333333 0.333333 0.333333 0.03703704 14 t-inv T
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 321
number of dos NEDOS = 301 number of ions NIONS = 128
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 411600
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 10500
dimension x,y,z NGX = 84 NGY = 70 NGZ = 70
dimension x,y,z NGXF= 168 NGYF= 140 NGZF= 140
support grid NGXF= 168 NGYF= 140 NGZF= 140
ions per type = 64 64
NGX,Y,Z is equivalent to a cutoff of 11.31, 10.88, 11.51 a.u.
NGXF,Y,Z is equivalent to a cutoff of 22.61, 21.76, 23.02 a.u.
SYSTEM = unknown system
POSCAR = some random comment to make VASP happy
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 0 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 20.14 17.44 16.49*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-08 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000
Ionic relaxation
EDIFFG = 0.1E-07 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.349E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 12.01
Ionic Valenz
ZVAL = 4.00 4.00
Atomic Wigner-Seitz radii
RWIGS = -1.00 -1.00
virtual crystal weights
VCA = 1.00 1.00
NELECT = 512.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 0; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.78E-12 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 10.44 70.43
Fermi-wavevector in a.u.,A,eV,Ry = 1.189171 2.247208 19.240389 1.414129
Thomas-Fermi vector in A = 2.325285
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= T determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 65
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1335.86
direct lattice vectors reciprocal lattice vectors
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
length of vectors
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
old parameters found on file WAVECAR:
energy-cutoff : 400.00
volume of cell : 1325.19
direct lattice vectors reciprocal lattice vectors
12.319600105 0.000000000 0.000000000 0.081171466 0.000000000 0.000000000
0.000000000 10.669086456 0.000000000 0.000000000 0.093728737 0.000000000
0.000000000 0.000000000 10.082200050 0.000000000 0.000000000 0.099184701
length of vectors
k-points in units of 2pi/SCALE and weight: some comment make VASP happy
0.00000000 0.00000000 0.00000000 0.037
0.02698575 0.00000000 0.00000000 0.074
0.00000000 0.03116051 0.00000000 0.074
0.02698575 0.03116051 0.00000000 0.074
-0.02698575 0.03116051 0.00000000 0.074
0.00000000 0.00000000 0.03297131 0.074
0.02698575 0.00000000 0.03297131 0.074
-0.02698575 0.00000000 0.03297131 0.074
0.00000000 0.03116051 0.03297131 0.074
0.00000000 -0.03116051 0.03297131 0.074
0.02698575 0.03116051 0.03297131 0.074
-0.02698575 -0.03116051 0.03297131 0.074
-0.02698575 0.03116051 -0.03297131 0.074
0.02698575 -0.03116051 -0.03297131 0.074
k-points in reciprocal lattice and weights: some comment make VASP happy
0.00000000 0.00000000 0.00000000 0.037
0.33333333 0.00000000 0.00000000 0.074
0.00000000 0.33333333 0.00000000 0.074
0.33333333 0.33333333 0.00000000 0.074
-0.33333333 0.33333333 0.00000000 0.074
0.00000000 0.00000000 0.33333333 0.074
0.33333333 0.00000000 0.33333333 0.074
-0.33333333 0.00000000 0.33333333 0.074
0.00000000 0.33333333 0.33333333 0.074
0.00000000 -0.33333333 0.33333333 0.074
0.33333333 0.33333333 0.33333333 0.074
-0.33333333 -0.33333333 0.33333333 0.074
-0.33333333 0.33333333 -0.33333333 0.074
0.33333333 -0.33333333 -0.33333333 0.074
position of ions in fractional coordinates (direct lattice)
0.12500000 0.08402520 0.24990500
0.12500000 0.41735800 0.74990500
0.00000000 0.99927700 0.99984800
0.00000000 0.99927693 0.49984800
0.00000000 0.33402500 0.24990500
0.00000000 0.16735800 0.74990500
0.12500000 0.24927700 0.99984800
0.12500000 0.24927700 0.49984800
0.12500000 0.58402500 0.24990500
0.12500000 0.91735800 0.74990500
0.00000000 0.49927700 0.99984800
0.00000000 0.49927700 0.49984800
0.00000000 0.83402500 0.24990500
0.00000000 0.66735800 0.74990500
0.12500000 0.74927700 0.99984800
0.12500000 0.74927700 0.49984800
0.37500000 0.08402520 0.24990500
0.37500000 0.41735800 0.74990500
0.25000000 0.99927700 0.99984800
0.25000000 0.99927693 0.49984800
0.25000000 0.33402500 0.24990500
0.25000000 0.16735800 0.74990500
0.37500000 0.24927700 0.99984800
0.37500000 0.24927700 0.49984800
0.37500000 0.58402500 0.24990500
0.37500000 0.91735800 0.74990500
0.25000000 0.49927700 0.99984800
0.25000000 0.49927700 0.49984800
0.25000000 0.83402500 0.24990500
0.25000000 0.66735800 0.74990500
0.37500000 0.74927700 0.99984800
0.37500000 0.74927700 0.49984800
0.62500000 0.08402520 0.24990500
0.62500000 0.41735800 0.74990500
0.50000000 0.99927700 0.99984800
0.50000000 0.99927693 0.49984800
0.50000000 0.33402500 0.24990500
0.50000000 0.16735800 0.74990500
0.62500000 0.24927700 0.99984800
0.62500000 0.24927700 0.49984800
0.62500000 0.58402500 0.24990500
0.62500000 0.91735800 0.74990500
0.50000000 0.49927700 0.99984800
0.50000000 0.49927700 0.49984800
0.50000000 0.83402500 0.24990500
0.50000000 0.66735800 0.74990500
0.62500000 0.74927700 0.99984800
0.62500000 0.74927700 0.49984800
0.87500000 0.08402520 0.24990500
0.87500000 0.41735800 0.74990500
0.75000000 0.99927700 0.99984800
0.75000000 0.99927693 0.49984800
0.75000000 0.33402500 0.24990500
0.75000000 0.16735800 0.74990500
0.87500000 0.24927700 0.99984800
0.87500000 0.24927700 0.49984800
0.87500000 0.58402500 0.24990500
0.87500000 0.91735800 0.74990500
0.75000000 0.49927700 0.99984800
0.75000000 0.49927700 0.49984800
0.75000000 0.83402500 0.24990500
0.75000000 0.66735800 0.74990500
0.87500000 0.74927700 0.99984800
0.87500000 0.74927700 0.49984800
0.12500000 0.08520310 0.43794100
0.12500000 0.41853600 0.93794100
0.00000000 0.99820400 0.18729600
0.00000000 0.99820351 0.68729600
0.00000000 0.33520300 0.43794100
0.00000000 0.16853600 0.93794100
0.12500000 0.24820400 0.18729600
0.12500000 0.24820400 0.68729600
0.12500000 0.58520300 0.43794100
0.12500000 0.91853600 0.93794100
0.00000000 0.49820400 0.18729600
0.00000000 0.49820400 0.68729600
0.00000000 0.83520300 0.43794100
0.00000000 0.66853600 0.93794100
0.12500000 0.74820400 0.18729600
0.12500000 0.74820400 0.68729600
0.37500000 0.08520310 0.43794100
0.37500000 0.41853600 0.93794100
0.25000000 0.99820400 0.18729600
0.25000000 0.99820351 0.68729600
0.25000000 0.33520300 0.43794100
0.25000000 0.16853600 0.93794100
0.37500000 0.24820400 0.18729600
0.37500000 0.24820400 0.68729600
0.37500000 0.58520300 0.43794100
0.37500000 0.91853600 0.93794100
0.25000000 0.49820400 0.18729600
0.25000000 0.49820400 0.68729600
0.25000000 0.83520300 0.43794100
0.25000000 0.66853600 0.93794100
0.37500000 0.74820400 0.18729600
0.37500000 0.74820400 0.68729600
0.62500000 0.08520310 0.43794100
0.62500000 0.41853600 0.93794100
0.50000000 0.99820400 0.18729600
0.50000000 0.99820351 0.68729600
0.50000000 0.33520300 0.43794100
0.50000000 0.16853600 0.93794100
0.62500000 0.24820400 0.18729600
0.62500000 0.24820400 0.68729600
0.62500000 0.58520300 0.43794100
0.62500000 0.91853600 0.93794100
0.50000000 0.49820400 0.18729600
0.50000000 0.49820400 0.68729600
0.50000000 0.83520300 0.43794100
0.50000000 0.66853600 0.93794100
0.62500000 0.74820400 0.18729600
0.62500000 0.74820400 0.68729600
0.87500000 0.08520310 0.43794100
0.87500000 0.41853600 0.93794100
0.75000000 0.99820400 0.18729600
0.75000000 0.99820351 0.68729600
0.75000000 0.33520300 0.43794100
0.75000000 0.16853600 0.93794100
0.87500000 0.24820400 0.18729600
0.87500000 0.24820400 0.68729600
0.87500000 0.58520300 0.43794100
0.87500000 0.91853600 0.93794100
0.75000000 0.49820400 0.18729600
0.75000000 0.49820400 0.68729600
0.75000000 0.83520300 0.43794100
0.75000000 0.66853600 0.93794100
0.87500000 0.74820400 0.18729600
0.87500000 0.74820400 0.68729600
position of ions in cartesian coordinates (Angst):
1.54402500 0.89884277 2.52648957
1.54402500 4.46460373 7.58138957
0.00000000 10.68956585 10.10826331
0.00000000 10.68956507 5.05336331
0.00000000 3.57316563 2.52648957
0.00000000 1.79027873 7.58138957
1.54402500 2.66659085 10.10826331
1.54402500 2.66659085 5.05336331
1.54402500 6.24749063 2.52648957
1.54402500 9.81325373 7.58138957
0.00000000 5.34091585 10.10826331
0.00000000 5.34091585 5.05336331
0.00000000 8.92181563 2.52648957
0.00000000 7.13892873 7.58138957
1.54402500 8.01524085 10.10826331
1.54402500 8.01524085 5.05336331
4.63207500 0.89884277 2.52648957
4.63207500 4.46460373 7.58138957
3.08805000 10.68956585 10.10826331
3.08805000 10.68956507 5.05336331
3.08805000 3.57316563 2.52648957
3.08805000 1.79027873 7.58138957
4.63207500 2.66659085 10.10826331
4.63207500 2.66659085 5.05336331
4.63207500 6.24749063 2.52648957
4.63207500 9.81325373 7.58138957
3.08805000 5.34091585 10.10826331
3.08805000 5.34091585 5.05336331
3.08805000 8.92181563 2.52648957
3.08805000 7.13892873 7.58138957
4.63207500 8.01524085 10.10826331
4.63207500 8.01524085 5.05336331
7.72012500 0.89884277 2.52648957
7.72012500 4.46460373 7.58138957
6.17610000 10.68956585 10.10826331
6.17610000 10.68956507 5.05336331
6.17610000 3.57316563 2.52648957
6.17610000 1.79027873 7.58138957
7.72012500 2.66659085 10.10826331
7.72012500 2.66659085 5.05336331
7.72012500 6.24749063 2.52648957
7.72012500 9.81325373 7.58138957
6.17610000 5.34091585 10.10826331
6.17610000 5.34091585 5.05336331
6.17610000 8.92181563 2.52648957
6.17610000 7.13892873 7.58138957
7.72012500 8.01524085 10.10826331
7.72012500 8.01524085 5.05336331
10.80817500 0.89884277 2.52648957
10.80817500 4.46460373 7.58138957
9.26415000 10.68956585 10.10826331
9.26415000 10.68956507 5.05336331
9.26415000 3.57316563 2.52648957
9.26415000 1.79027873 7.58138957
10.80817500 2.66659085 10.10826331
10.80817500 2.66659085 5.05336331
10.80817500 6.24749063 2.52648957
10.80817500 9.81325373 7.58138957
9.26415000 5.34091585 10.10826331
9.26415000 5.34091585 5.05336331
9.26415000 8.92181563 2.52648957
9.26415000 7.13892873 7.58138957
10.80817500 8.01524085 10.10826331
10.80817500 8.01524085 5.05336331
1.54402500 0.91144312 4.42749592
1.54402500 4.47720515 9.48239592
0.00000000 10.67808765 1.89352510
0.00000000 10.67808241 6.94842510
0.00000000 3.58576705 4.42749592
0.00000000 1.80288015 9.48239592
1.54402500 2.65511265 1.89352510
1.54402500 2.65511265 6.94842510
1.54402500 6.26009205 4.42749592
1.54402500 9.82585515 9.48239592
0.00000000 5.32943765 1.89352510
0.00000000 5.32943765 6.94842510
0.00000000 8.93441705 4.42749592
0.00000000 7.15153015 9.48239592
1.54402500 8.00376265 1.89352510
1.54402500 8.00376265 6.94842510
4.63207500 0.91144312 4.42749592
4.63207500 4.47720515 9.48239592
3.08805000 10.67808765 1.89352510
3.08805000 10.67808241 6.94842510
3.08805000 3.58576705 4.42749592
3.08805000 1.80288015 9.48239592
4.63207500 2.65511265 1.89352510
4.63207500 2.65511265 6.94842510
4.63207500 6.26009205 4.42749592
4.63207500 9.82585515 9.48239592
3.08805000 5.32943765 1.89352510
3.08805000 5.32943765 6.94842510
3.08805000 8.93441705 4.42749592
3.08805000 7.15153015 9.48239592
4.63207500 8.00376265 1.89352510
4.63207500 8.00376265 6.94842510
7.72012500 0.91144312 4.42749592
7.72012500 4.47720515 9.48239592
6.17610000 10.67808765 1.89352510
6.17610000 10.67808241 6.94842510
6.17610000 3.58576705 4.42749592
6.17610000 1.80288015 9.48239592
7.72012500 2.65511265 1.89352510
7.72012500 2.65511265 6.94842510
7.72012500 6.26009205 4.42749592
7.72012500 9.82585515 9.48239592
6.17610000 5.32943765 1.89352510
6.17610000 5.32943765 6.94842510
6.17610000 8.93441705 4.42749592
6.17610000 7.15153015 9.48239592
7.72012500 8.00376265 1.89352510
7.72012500 8.00376265 6.94842510
10.80817500 0.91144312 4.42749592
10.80817500 4.47720515 9.48239592
9.26415000 10.67808765 1.89352510
9.26415000 10.67808241 6.94842510
9.26415000 3.58576705 4.42749592
9.26415000 1.80288015 9.48239592
10.80817500 2.65511265 1.89352510
10.80817500 2.65511265 6.94842510
10.80817500 6.26009205 4.42749592
10.80817500 9.82585515 9.48239592
9.26415000 5.32943765 1.89352510
9.26415000 5.32943765 6.94842510
9.26415000 8.93441705 4.42749592
9.26415000 7.15153015 9.48239592
10.80817500 8.00376265 1.89352510
10.80817500 8.00376265 6.94842510
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 24247
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 24248
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 24261
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 24297
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 24297
k-point 6 : 0.0000 0.0000 0.3333 plane waves: 24299
k-point 7 : 0.3333 0.0000 0.3333 plane waves: 24272
k-point 8 : -0.3333 0.0000 0.3333 plane waves: 24272
k-point 9 : 0.0000 0.3333 0.3333 plane waves: 24251
k-point 10 : 0.0000-0.3333 0.3333 plane waves: 24251
k-point 11 : 0.3333 0.3333 0.3333 plane waves: 24258
k-point 12 : -0.3333-0.3333 0.3333 plane waves: 24258
k-point 13 : -0.3333 0.3333-0.3333 plane waves: 24258
k-point 14 : 0.3333-0.3333-0.3333 plane waves: 24258
maximum and minimum number of plane-waves per node : 24299 24247
maximum number of plane-waves: 24299
maximum index in each direction:
IXMAX= 20 IYMAX= 17 IZMAX= 16
IXMIN= -20 IYMIN= -17 IZMIN= -16
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 2261005. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 93308. kBytes
fftplans : 113644. kBytes
grid : 202836. kBytes
one-center: 393. kBytes
wavefun : 1820824. kBytes
INWAV: cpu time 1.0867: real time 1.1919
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 10036 (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 0.0753: real time 0.0753
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.1626: real time 0.1628
SETDIJ: cpu time 0.0816: real time 0.0816
EDDAV: cpu time 86.7682: real time 86.8274
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 2.2984: real time 2.3009
MIXING: cpu time 0.0694: real time 0.0694
--------------------------------------------
LOOP: cpu time 89.3854: real time 89.4475
eigenvalue-minimisations : 10501
total energy-change (2. order) :-0.9537841E+03 (-0.1200800E+03)
number of electron 512.0000012 magnetization
augmentation part -8.0570195 magnetization
Broyden mixing:
rms(total) = 0.22895E+01 rms(broyden)= 0.22892E+01
rms(prec ) = 0.23420E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.87532204
-Hartree energ DENC = -2058.13175485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.01457792
PAW double counting = 85660.79899225 -84582.11597684
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1102.98556852
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.78411749 eV
energy without entropy = -953.78411749 energy(sigma->0) = -953.78411749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
POTLOK: cpu time 0.1261: real time 0.1262
SETDIJ: cpu time 0.0872: real time 0.0875
EDDAV: cpu time 91.2973: real time 91.3787
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 2.2338: real time 2.2354
MIXING: cpu time 0.0321: real time 0.0322
--------------------------------------------
LOOP: cpu time 93.7818: real time 93.8653
eigenvalue-minimisations : 10622
total energy-change (2. order) :-0.1053058E+02 (-0.1232549E+02)
number of electron 512.0000012 magnetization
augmentation part -7.7922069 magnetization
Broyden mixing:
rms(total) = 0.16863E+01 rms(broyden)= 0.16863E+01
rms(prec ) = 0.17119E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7493
1.7493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.87532204
-Hartree energ DENC = -2039.87113681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.74599173
PAW double counting = 80800.19672827 -79721.38614922
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1075.33539299
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.31469754 eV
energy without entropy = -964.31469754 energy(sigma->0) = -964.31469754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
POTLOK: cpu time 0.1215: real time 0.1214
SETDIJ: cpu time 0.0819: real time 0.0821
EDDAV: cpu time 92.7931: real time 92.8937
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 2.3668: real time 2.3695
MIXING: cpu time 0.0539: real time 0.0542
--------------------------------------------
LOOP: cpu time 95.4228: real time 95.5264
eigenvalue-minimisations : 10630
total energy-change (2. order) : 0.5223521E+00 (-0.4157468E+00)
number of electron 512.0000012 magnetization
augmentation part -7.9010744 magnetization
Broyden mixing:
rms(total) = 0.54904E+00 rms(broyden)= 0.54904E+00
rms(prec ) = 0.55021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7301
0.9869 2.4733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.87532204
-Hartree energ DENC = -2062.69112012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.42844899
PAW double counting = 70719.46557668 -69641.09733677
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1097.43761029
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.79234542 eV
energy without entropy = -963.79234542 energy(sigma->0) = -963.79234542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
POTLOK: cpu time 0.1499: real time 0.1500
SETDIJ: cpu time 0.0830: real time 0.0832
EDDAV: cpu time 95.2938: real time 95.3823
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 2.3814: real time 2.3849
MIXING: cpu time 0.0574: real time 0.0576
--------------------------------------------
LOOP: cpu time 97.9710: real time 98.0635
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.7771223E-01 (-0.7459699E-01)
number of electron 512.0000012 magnetization
augmentation part -7.9157870 magnetization
Broyden mixing:
rms(total) = 0.11825E+00 rms(broyden)= 0.11825E+00
rms(prec ) = 0.13344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5720
2.5147 1.0486 1.1526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.87532204
-Hartree energ DENC = -2062.94585304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.44253559
PAW double counting = 66325.47440041 -65247.28239128
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1097.77677515
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87005766 eV
energy without entropy = -963.87005766 energy(sigma->0) = -963.87005766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
POTLOK: cpu time 0.1369: real time 0.1371
SETDIJ: cpu time 0.0828: real time 0.0830
EDDAV: cpu time 91.4146: real time 91.5089
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 2.2692: real time 2.2723
MIXING: cpu time 0.0710: real time 0.0712
--------------------------------------------
LOOP: cpu time 93.9801: real time 94.0780
eigenvalue-minimisations : 10432
total energy-change (2. order) : 0.2657843E-01 (-0.8692433E-02)
number of electron 512.0000012 magnetization
augmentation part -7.8822584 magnetization
Broyden mixing:
rms(total) = 0.45536E-01 rms(broyden)= 0.45531E-01
rms(prec ) = 0.48203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6137
2.5904 0.9734 1.4455 1.4455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.87532204
-Hartree energ DENC = -2058.53431013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10472055
PAW double counting = 65971.22312518 -64893.02377176
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1093.72228143
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.84347922 eV
energy without entropy = -963.84347922 energy(sigma->0) = -963.84347922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.1404: real time 0.1406
SETDIJ: cpu time 0.0824: real time 0.0826
EDDAV: cpu time 93.4536: real time 93.5767
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 2.2849: real time 2.2874
MIXING: cpu time 0.0436: real time 0.0437
--------------------------------------------
LOOP: cpu time 96.0103: real time 96.1364
eigenvalue-minimisations : 10712
total energy-change (2. order) : 0.2082873E-03 (-0.1445454E-02)
number of electron 512.0000012 magnetization
augmentation part -7.8839336 magnetization
Broyden mixing:
rms(total) = 0.11884E-01 rms(broyden)= 0.11882E-01
rms(prec ) = 0.12829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5527
2.5677 1.0275 1.0275 1.5703 1.5703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.87532204
-Hartree energ DENC = -2059.23134563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.15586077
PAW double counting = 65857.61902926 -64779.42040502
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.36911418
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.84327094 eV
energy without entropy = -963.84327094 energy(sigma->0) = -963.84327094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.1498: real time 0.1500
SETDIJ: cpu time 0.0796: real time 0.0797
EDDAV: cpu time 92.6665: real time 92.8213
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 2.2740: real time 2.2784
MIXING: cpu time 0.0556: real time 0.0558
--------------------------------------------
LOOP: cpu time 95.2309: real time 95.3908
eigenvalue-minimisations : 10608
total energy-change (2. order) : 0.6020617E-04 (-0.1328731E-03)
number of electron 512.0000012 magnetization
augmentation part -7.8828485 magnetization
Broyden mixing:
rms(total) = 0.28043E-02 rms(broyden)= 0.28033E-02
rms(prec ) = 0.30435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4789
2.5594 1.6425 1.6425 0.9191 1.0548 1.0548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.87532204
-Hartree energ DENC = -2059.07880831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.14558517
PAW double counting = 65892.93879229 -64814.73458899
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.22133361
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.84321073 eV
energy without entropy = -963.84321073 energy(sigma->0) = -963.84321073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.1378: real time 0.1381
SETDIJ: cpu time 0.0842: real time 0.0845
EDDAV: cpu time 92.2045: real time 92.3152
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 2.3132: real time 2.3151
MIXING: cpu time 0.0432: real time 0.0433
--------------------------------------------
LOOP: cpu time 94.7882: real time 94.9016
eigenvalue-minimisations : 10568
total energy-change (2. order) :-0.2687573E-05 (-0.9989184E-05)
number of electron 512.0000012 magnetization
augmentation part -7.8827324 magnetization
Broyden mixing:
rms(total) = 0.13181E-02 rms(broyden)= 0.13180E-02
rms(prec ) = 0.14341E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4376
2.5527 1.6480 1.6480 1.0111 1.0111 1.0961 1.0961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.87532204
-Hartree energ DENC = -2059.06173887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.14469295
PAW double counting = 65900.06744064 -64821.86198750
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.20390386
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.84321342 eV
energy without entropy = -963.84321342 energy(sigma->0) = -963.84321342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.1442: real time 0.1444
SETDIJ: cpu time 0.0852: real time 0.0853
EDDAV: cpu time 92.2397: real time 92.3271
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 2.3858: real time 2.3880
MIXING: cpu time 0.0353: real time 0.0354
--------------------------------------------
LOOP: cpu time 94.8957: real time 94.9857
eigenvalue-minimisations : 10592
total energy-change (2. order) : 0.2628121E-07 (-0.2045267E-05)
number of electron 512.0000012 magnetization
augmentation part -7.8823967 magnetization
Broyden mixing:
rms(total) = 0.58964E-03 rms(broyden)= 0.58944E-03
rms(prec ) = 0.62254E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4653
2.5244 2.1285 1.5027 1.5027 0.9588 0.9588 1.0733 1.0733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.87532204
-Hartree energ DENC = -2059.02679117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.14245892
PAW double counting = 65906.86558664 -64828.65911636
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.17017308
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.84321339 eV
energy without entropy = -963.84321339 energy(sigma->0) = -963.84321339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.1489: real time 0.1490
SETDIJ: cpu time 0.0785: real time 0.0786
EDDAV: cpu time 94.2455: real time 94.3440
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 2.3318: real time 2.3345
MIXING: cpu time 0.0563: real time 0.0564
--------------------------------------------
LOOP: cpu time 96.8662: real time 96.9678
eigenvalue-minimisations : 10840
total energy-change (2. order) : 0.5250815E-06 (-0.2011778E-06)
number of electron 512.0000012 magnetization
augmentation part -7.8824713 magnetization
Broyden mixing:
rms(total) = 0.20308E-03 rms(broyden)= 0.20306E-03
rms(prec ) = 0.21287E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
2.5306 2.5306 1.6071 1.6071 1.0317 1.0317 0.9607 0.9592 0.9592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.87532204
-Hartree energ DENC = -2059.03155710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.14315136
PAW double counting = 65911.07672025 -64832.86962524
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.17362237
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.84321287 eV
energy without entropy = -963.84321287 energy(sigma->0) = -963.84321287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.1284: real time 0.1284
SETDIJ: cpu time 0.0817: real time 0.0818
EDDAV: cpu time 90.8360: real time 90.9096
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 2.2568: real time 2.2587
MIXING: cpu time 0.0593: real time 0.0595
--------------------------------------------
LOOP: cpu time 93.3675: real time 93.4433
eigenvalue-minimisations : 10359
total energy-change (2. order) :-0.2736465E-07 (-0.3058529E-07)
number of electron 512.0000012 magnetization
augmentation part -7.8824201 magnetization
Broyden mixing:
rms(total) = 0.85832E-04 rms(broyden)= 0.85822E-04
rms(prec ) = 0.92137E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4467
2.5870 2.5870 1.6452 1.6452 1.0025 1.0025 0.9290 0.9290 1.0700 1.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.87532204
-Hartree energ DENC = -2059.02260362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.14263288
PAW double counting = 65912.08849005 -64833.88115780
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.16495010
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.84321289 eV
energy without entropy = -963.84321289 energy(sigma->0) = -963.84321289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.1214: real time 0.1215
SETDIJ: cpu time 0.0799: real time 0.0800
EDDAV: cpu time 92.1321: real time 92.2420
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 2.3141: real time 2.3172
MIXING: cpu time 0.0571: real time 0.0572
--------------------------------------------
LOOP: cpu time 94.7100: real time 94.8234
eigenvalue-minimisations : 10528
total energy-change (2. order) : 0.6857749E-07 (-0.2714325E-08)
number of electron 512.0000012 magnetization
augmentation part -7.8824218 magnetization
Broyden mixing:
rms(total) = 0.46564E-04 rms(broyden)= 0.46563E-04
rms(prec ) = 0.48967E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4570
2.5456 2.5456 1.7535 1.7535 1.3230 1.3230 1.0170 1.0170 0.9497 0.8997
0.8997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.87532204
-Hartree energ DENC = -2059.02489889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.14283807
PAW double counting = 65912.13280787 -64833.92548307
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.16704770
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.84321283 eV
energy without entropy = -963.84321283 energy(sigma->0) = -963.84321283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.1255: real time 0.1257
SETDIJ: cpu time 0.0813: real time 0.0816
EDDAV: cpu time 88.3782: real time 88.4893
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 2.3027: real time 2.3052
MIXING: cpu time 0.0566: real time 0.0568
--------------------------------------------
LOOP: cpu time 90.9497: real time 91.0638
eigenvalue-minimisations : 9998
total energy-change (2. order) : 0.4196863E-07 (-0.9396386E-09)
number of electron 512.0000012 magnetization
augmentation part -7.8824374 magnetization
Broyden mixing:
rms(total) = 0.13069E-04 rms(broyden)= 0.13066E-04
rms(prec ) = 0.13583E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4593
2.6305 2.4489 1.9285 1.9285 1.3432 1.3432 0.9997 0.9997 1.0962 0.9715
0.9715 0.8501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.87532204
-Hartree energ DENC = -2059.02704052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.14300633
PAW double counting = 65912.00052653 -64833.79323779
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.16905717
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.84321278 eV
energy without entropy = -963.84321278 energy(sigma->0) = -963.84321278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.1226: real time 0.1228
SETDIJ: cpu time 0.0841: real time 0.0843
EDDAV: cpu time 59.0612: real time 59.1443
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 2.3474: real time 2.3512
MIXING: cpu time 0.0634: real time 0.0637
--------------------------------------------
LOOP: cpu time 61.6842: real time 61.7717
eigenvalue-minimisations : 5838
total energy-change (2. order) :-0.6732989E-08 (-0.1074533E-09)
number of electron 512.0000012 magnetization
augmentation part -7.8824344 magnetization
Broyden mixing:
rms(total) = 0.55142E-05 rms(broyden)= 0.55140E-05
rms(prec ) = 0.65806E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4896
2.6322 2.6322 2.5072 1.6321 1.6321 1.2731 1.2731 1.0139 1.0139 1.0051
0.9345 0.9345 0.8806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.87532204
-Hartree energ DENC = -2059.02649273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.14296967
PAW double counting = 65911.91918802 -64833.71190441
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.16855115
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.84321279 eV
energy without entropy = -963.84321279 energy(sigma->0) = -963.84321279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.1270: real time 0.1272
SETDIJ: cpu time 0.0800: real time 0.0803
EDDAV: cpu time 58.3749: real time 58.4640
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 2.2995: real time 2.3032
MIXING: cpu time 0.0596: real time 0.0597
--------------------------------------------
LOOP: cpu time 60.9462: real time 61.0396
eigenvalue-minimisations : 5746
total energy-change (2. order) : 0.1006492E-07 (-0.2317408E-10)
number of electron 512.0000012 magnetization
augmentation part -7.8824345 magnetization
Broyden mixing:
rms(total) = 0.31947E-05 rms(broyden)= 0.31946E-05
rms(prec ) = 0.36409E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4816
2.7075 2.5842 2.4486 1.7530 1.7530 1.3378 1.3378 1.0055 1.0055 1.0511
0.9790 0.9182 0.9309 0.9309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.87532204
-Hartree energ DENC = -2059.02682074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.14299697
PAW double counting = 65911.92803312 -64833.72075261
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.16885497
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.84321278 eV
energy without entropy = -963.84321278 energy(sigma->0) = -963.84321278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.1271: real time 0.1274
SETDIJ: cpu time 0.0822: real time 0.0824
EDDAV: cpu time 58.2448: real time 58.3255
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 2.3548: real time 2.3578
MIXING: cpu time 0.0700: real time 0.0700
--------------------------------------------
LOOP: cpu time 60.8843: real time 60.9683
eigenvalue-minimisations : 5727
total energy-change (2. order) : 0.3741661E-08 (-0.2245040E-10)
number of electron 512.0000012 magnetization
augmentation part -7.8824353 magnetization
Broyden mixing:
rms(total) = 0.12518E-05 rms(broyden)= 0.12516E-05
rms(prec ) = 0.14066E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4006
2.7374 2.5745 2.4413 1.7486 1.7486 1.3441 1.3441 1.0061 1.0061 1.0351
0.9552 0.9552 0.9191 0.9191 0.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.87532204
-Hartree energ DENC = -2059.02693736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.14300563
PAW double counting = 65911.92821338 -64833.72093200
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.16896207
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.84321278 eV
energy without entropy = -963.84321278 energy(sigma->0) = -963.84321278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.1323: real time 0.1324
SETDIJ: cpu time 0.0805: real time 0.0806
EDDAV: cpu time 58.2059: real time 58.2759
DOS: cpu time 0.0056: real time 0.0056
--------------------------------------------
LOOP: cpu time 58.4242: real time 58.4945
eigenvalue-minimisations : 5736
total energy-change (2. order) : 0.8321877E-10 (-0.8193385E-11)
number of electron 512.0000012 magnetization
augmentation part -7.8824353 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.87532204
-Hartree energ DENC = -2059.02692373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.14300462
PAW double counting = 65911.92806249 -64833.72078103
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.16894938
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.84321278 eV
energy without entropy = -963.84321278 energy(sigma->0) = -963.84321278
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991
(the norm of the test charge is 1.0000)
1 -80.5177 2 -80.5177 3 -80.4757 4 -80.4757 5 -80.5177
6 -80.5177 7 -80.4757 8 -80.4757 9 -80.5177 10 -80.5177
11 -80.4757 12 -80.4757 13 -80.5177 14 -80.5177 15 -80.4757
16 -80.4757 17 -80.5177 18 -80.5177 19 -80.4757 20 -80.4757
21 -80.5177 22 -80.5177 23 -80.4757 24 -80.4757 25 -80.5177
26 -80.5177 27 -80.4757 28 -80.4757 29 -80.5177 30 -80.5177
31 -80.4757 32 -80.4757 33 -80.5177 34 -80.5177 35 -80.4757
36 -80.4757 37 -80.5177 38 -80.5177 39 -80.4757 40 -80.4757
41 -80.5177 42 -80.5177 43 -80.4757 44 -80.4757 45 -80.5177
46 -80.5177 47 -80.4757 48 -80.4757 49 -80.5177 50 -80.5177
51 -80.4757 52 -80.4757 53 -80.5177 54 -80.5177 55 -80.4757
56 -80.4757 57 -80.5177 58 -80.5177 59 -80.4757 60 -80.4757
61 -80.5177 62 -80.5177 63 -80.4757 64 -80.4757 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 : 9.0172 XC(G=0): -11.3152 alpha+bet :-16.2924
Fermi energy: 9.0171527357
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -7.3384 2.00000
2 -6.5402 2.00000
3 -6.5402 2.00000
4 -6.2807 2.00000
5 -6.2807 2.00000
6 -6.1700 2.00000
7 -6.1341 2.00000
8 -5.5226 2.00000
9 -5.5226 2.00000
10 -5.5226 2.00000
11 -5.5226 2.00000
12 -5.4030 2.00000
13 -5.4030 2.00000
14 -5.3626 2.00000
15 -5.3626 2.00000
16 -5.1569 2.00000
17 -5.1569 2.00000
18 -5.1143 2.00000
19 -5.1143 2.00000
20 -4.4508 2.00000
21 -4.4508 2.00000
22 -4.4508 2.00000
23 -4.4508 2.00000
24 -4.4005 2.00000
25 -4.4005 2.00000
26 -4.4005 2.00000
27 -4.4005 2.00000
28 -4.3571 2.00000
29 -4.3571 2.00000
30 -3.9590 2.00000
31 -3.9554 2.00000
32 -3.9554 2.00000
33 -3.8070 2.00000
34 -3.4426 2.00000
35 -3.4426 2.00000
36 -3.4186 2.00000
37 -3.4186 2.00000
38 -3.4131 2.00000
39 -3.3787 2.00000
40 -3.3787 2.00000
41 -3.2959 2.00000
42 -3.2959 2.00000
43 -3.1746 2.00000
44 -3.1741 2.00000
45 -3.1741 2.00000
46 -3.1562 2.00000
47 -3.1562 2.00000
48 -2.9626 2.00000
49 -2.9626 2.00000
50 -2.8960 2.00000
51 -2.8960 2.00000
52 -2.7455 2.00000
53 -2.7455 2.00000
54 -2.4729 2.00000
55 -2.4729 2.00000
56 -2.4729 2.00000
57 -2.4729 2.00000
58 -2.4466 2.00000
59 -2.4437 2.00000
60 -2.4436 2.00000
61 -2.4375 2.00000
62 -2.4375 2.00000
63 -2.1382 2.00000
64 -2.1382 2.00000
65 -0.4859 2.00000
66 -0.4199 2.00000
67 -0.4199 2.00000
68 -0.4176 2.00000
69 -0.1256 2.00000
70 -0.1256 2.00000
71 -0.1217 2.00000
72 0.2183 2.00000
73 0.2183 2.00000
74 0.2239 2.00000
75 0.2239 2.00000
76 0.4186 2.00000
77 0.4186 2.00000
78 0.5124 2.00000
79 0.5124 2.00000
80 0.8370 2.00000
81 0.8370 2.00000
82 0.8440 2.00000
83 0.8440 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 3.0078: real time 3.0113
FORLOC: cpu time 0.0362: real time 0.0362
FORNL : cpu time 35.8299: real time 35.8419
STRESS: cpu time 71.2944: real time 71.3912
FORCOR: cpu time 0.1391: real time 0.1393
FORHAR: cpu time 0.0502: real time 0.0502
MIXING: cpu time 0.0853: real time 0.0855
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 -6077.57901 -6078.89488 -6002.56929 0.00000 3.68213 -0.00000
Hartree 672.05485 671.60395 715.36806 -0.00000 0.97889 0.00000
E(xc) -1819.61156 -1819.61819 -1817.96877 -0.00000 -0.02283 0.00000
Local -1293.21473 -1290.91092 -1402.89253 0.00000 -4.81888 -0.00000
n-local 2163.57070 2163.56723 2149.78002 -0.00000 0.56802 0.00000
augment -367.32347 -367.30943 -366.67367 0.00000 -0.05182 0.00000
Kinetic 6013.12362 6013.42676 6015.57476 0.00000 0.54033 -0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.21010 2.05423 0.80829 0.00000 0.87585 -0.00000
in kB 1.45135 2.46376 0.96943 0.00000 1.05046 -0.00000
external pressure = 1.63 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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-.514E-06 -.203E+01 -.136E+02 -.583E-13 -.245E-12 -.764E-13 0.317E-06 0.204E+01 0.137E+02 0.987E-07 0.242E-05 -.113E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.54402 0.89884 2.52649 0.000000 -0.451345 0.013918
1.54402 4.46460 7.58139 -0.000000 -0.414925 0.013178
0.00000 10.68957 10.10826 0.000000 0.432692 0.014079
0.00000 10.68957 5.05336 0.000000 0.473230 0.014858
0.00000 3.57317 2.52649 0.000000 -0.451278 0.013921
0.00000 1.79028 7.58139 -0.000000 -0.414971 0.013168
1.54402 2.66659 10.10826 -0.000000 0.432698 0.014069
1.54402 2.66659 5.05336 -0.000000 0.473223 0.014866
1.54402 6.24749 2.52649 0.000000 -0.451284 0.013919
1.54402 9.81325 7.58139 -0.000000 -0.414977 0.013193
0.00000 5.34092 10.10826 0.000000 0.432699 0.014073
0.00000 5.34092 5.05336 -0.000000 0.473217 0.014863
0.00000 8.92182 2.52649 0.000000 -0.451281 0.013919
0.00000 7.13893 7.58139 0.000000 -0.414926 0.013173
1.54402 8.01524 10.10826 -0.000000 0.432697 0.014073
1.54402 8.01524 5.05336 0.000000 0.473214 0.014869
4.63208 0.89884 2.52649 0.000000 -0.451345 0.013918
4.63208 4.46460 7.58139 0.000000 -0.414925 0.013178
3.08805 10.68957 10.10826 -0.000000 0.432692 0.014079
3.08805 10.68957 5.05336 -0.000000 0.473230 0.014858
3.08805 3.57317 2.52649 0.000000 -0.451278 0.013921
3.08805 1.79028 7.58139 0.000000 -0.414971 0.013168
4.63208 2.66659 10.10826 0.000000 0.432698 0.014069
4.63208 2.66659 5.05336 0.000000 0.473223 0.014866
4.63208 6.24749 2.52649 -0.000000 -0.451284 0.013919
4.63208 9.81325 7.58139 0.000000 -0.414977 0.013193
3.08805 5.34092 10.10826 -0.000000 0.432699 0.014073
3.08805 5.34092 5.05336 -0.000000 0.473217 0.014863
3.08805 8.92182 2.52649 -0.000000 -0.451281 0.013919
3.08805 7.13893 7.58139 0.000000 -0.414926 0.013173
4.63208 8.01524 10.10826 0.000000 0.432697 0.014073
4.63208 8.01524 5.05336 -0.000000 0.473214 0.014869
7.72012 0.89884 2.52649 0.000000 -0.451345 0.013918
7.72012 4.46460 7.58139 -0.000000 -0.414925 0.013178
6.17610 10.68957 10.10826 0.000000 0.432692 0.014079
6.17610 10.68957 5.05336 0.000000 0.473230 0.014858
6.17610 3.57317 2.52649 0.000000 -0.451278 0.013921
6.17610 1.79028 7.58139 -0.000000 -0.414971 0.013168
7.72012 2.66659 10.10826 -0.000000 0.432698 0.014069
7.72012 2.66659 5.05336 -0.000000 0.473223 0.014866
7.72012 6.24749 2.52649 0.000000 -0.451284 0.013919
7.72012 9.81325 7.58139 -0.000000 -0.414977 0.013193
6.17610 5.34092 10.10826 0.000000 0.432699 0.014073
6.17610 5.34092 5.05336 0.000000 0.473217 0.014863
6.17610 8.92182 2.52649 0.000000 -0.451281 0.013919
6.17610 7.13893 7.58139 0.000000 -0.414926 0.013173
7.72012 8.01524 10.10826 -0.000000 0.432697 0.014073
7.72012 8.01524 5.05336 0.000000 0.473214 0.014869
10.80818 0.89884 2.52649 0.000000 -0.451345 0.013918
10.80818 4.46460 7.58139 0.000000 -0.414925 0.013178
9.26415 10.68957 10.10826 -0.000000 0.432692 0.014079
9.26415 10.68957 5.05336 -0.000000 0.473230 0.014858
9.26415 3.57317 2.52649 0.000000 -0.451278 0.013921
9.26415 1.79028 7.58139 -0.000000 -0.414971 0.013168
10.80818 2.66659 10.10826 0.000000 0.432698 0.014069
10.80818 2.66659 5.05336 -0.000000 0.473223 0.014866
10.80818 6.24749 2.52649 -0.000000 -0.451284 0.013919
10.80818 9.81325 7.58139 0.000000 -0.414977 0.013193
9.26415 5.34092 10.10826 -0.000000 0.432699 0.014073
9.26415 5.34092 5.05336 -0.000000 0.473217 0.014863
9.26415 8.92182 2.52649 0.000000 -0.451281 0.013919
9.26415 7.13893 7.58139 -0.000000 -0.414926 0.013173
10.80818 8.01524 10.10826 0.000000 0.432697 0.014073
10.80818 8.01524 5.05336 -0.000000 0.473214 0.014869
1.54402 0.91144 4.42750 0.000000 -0.522637 -0.016341
1.54402 4.47721 9.48240 -0.000000 -0.479163 -0.015383
0.00000 10.67809 1.89353 -0.000000 0.499500 -0.012527
0.00000 10.67808 6.94843 -0.000000 0.462716 -0.011771
0.00000 3.58577 4.42750 0.000000 -0.522610 -0.016350
0.00000 1.80288 9.48240 -0.000000 -0.479161 -0.015386
1.54402 2.65511 1.89353 -0.000000 0.499503 -0.012541
1.54402 2.65511 6.94843 -0.000000 0.462586 -0.011767
1.54402 6.26009 4.42750 0.000000 -0.522611 -0.016351
1.54402 9.82586 9.48240 -0.000000 -0.479158 -0.015385
0.00000 5.32944 1.89353 -0.000000 0.499478 -0.012534
0.00000 5.32944 6.94843 -0.000000 0.462590 -0.011765
0.00000 8.93442 4.42750 0.000000 -0.522618 -0.016360
0.00000 7.15153 9.48240 -0.000000 -0.479163 -0.015383
1.54402 8.00376 1.89353 -0.000000 0.499479 -0.012534
1.54402 8.00376 6.94843 -0.000000 0.462585 -0.011763
4.63208 0.91144 4.42750 0.000000 -0.522637 -0.016341
4.63208 4.47721 9.48240 -0.000000 -0.479163 -0.015383
3.08805 10.67809 1.89353 -0.000000 0.499500 -0.012527
3.08805 10.67808 6.94843 -0.000000 0.462716 -0.011771
3.08805 3.58577 4.42750 0.000000 -0.522610 -0.016350
3.08805 1.80288 9.48240 -0.000000 -0.479161 -0.015386
4.63208 2.65511 1.89353 -0.000000 0.499503 -0.012541
4.63208 2.65511 6.94843 -0.000000 0.462586 -0.011767
4.63208 6.26009 4.42750 0.000000 -0.522611 -0.016351
4.63208 9.82586 9.48240 -0.000000 -0.479158 -0.015385
3.08805 5.32944 1.89353 -0.000000 0.499478 -0.012534
3.08805 5.32944 6.94843 -0.000000 0.462590 -0.011765
3.08805 8.93442 4.42750 0.000000 -0.522618 -0.016360
3.08805 7.15153 9.48240 -0.000000 -0.479163 -0.015383
4.63208 8.00376 1.89353 0.000000 0.499479 -0.012534
4.63208 8.00376 6.94843 -0.000000 0.462585 -0.011763
7.72012 0.91144 4.42750 0.000000 -0.522637 -0.016341
7.72012 4.47721 9.48240 -0.000000 -0.479163 -0.015383
6.17610 10.67809 1.89353 -0.000000 0.499500 -0.012527
6.17610 10.67808 6.94843 -0.000000 0.462716 -0.011771
6.17610 3.58577 4.42750 0.000000 -0.522610 -0.016350
6.17610 1.80288 9.48240 -0.000000 -0.479161 -0.015386
7.72012 2.65511 1.89353 -0.000000 0.499503 -0.012541
7.72012 2.65511 6.94843 -0.000000 0.462586 -0.011767
7.72012 6.26009 4.42750 0.000000 -0.522611 -0.016351
7.72012 9.82586 9.48240 -0.000000 -0.479158 -0.015385
6.17610 5.32944 1.89353 -0.000000 0.499478 -0.012534
6.17610 5.32944 6.94843 -0.000000 0.462590 -0.011765
6.17610 8.93442 4.42750 0.000000 -0.522618 -0.016360
6.17610 7.15153 9.48240 -0.000000 -0.479163 -0.015383
7.72012 8.00376 1.89353 -0.000000 0.499479 -0.012534
7.72012 8.00376 6.94843 -0.000000 0.462585 -0.011763
10.80818 0.91144 4.42750 0.000000 -0.522637 -0.016341
10.80818 4.47721 9.48240 -0.000000 -0.479163 -0.015383
9.26415 10.67809 1.89353 0.000000 0.499500 -0.012527
9.26415 10.67808 6.94843 -0.000000 0.462716 -0.011771
9.26415 3.58577 4.42750 0.000000 -0.522610 -0.016350
9.26415 1.80288 9.48240 -0.000000 -0.479161 -0.015386
10.80818 2.65511 1.89353 -0.000000 0.499503 -0.012541
10.80818 2.65511 6.94843 -0.000000 0.462586 -0.011767
10.80818 6.26009 4.42750 0.000000 -0.522611 -0.016351
10.80818 9.82586 9.48240 -0.000000 -0.479158 -0.015385
9.26415 5.32944 1.89353 -0.000000 0.499478 -0.012534
9.26415 5.32944 6.94843 -0.000000 0.462590 -0.011765
9.26415 8.93442 4.42750 0.000000 -0.522618 -0.016360
9.26415 7.15153 9.48240 -0.000000 -0.479163 -0.015383
10.80818 8.00376 1.89353 -0.000000 0.499479 -0.012534
10.80818 8.00376 6.94843 -0.000000 0.462585 -0.011763
-----------------------------------------------------------------------------------
total drift: -0.000000 0.005578 0.006288
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -963.84321278 eV
energy without entropy= -963.84321278 energy(sigma->0) = -963.84321278
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2852: real time 0.2857
--------------------------------------------------------------------------------------------------------
stress matrix after NEB project (eV)
1.21010 0.00000 -0.00000
0.00000 2.05423 0.87585
-0.00000 0.87585 0.80829
FORCES: max atom, RMS 0.522892 0.468353
FORCE total and by dimension 5.298809 0.522637
Stress total and by dimension 2.805667 2.054229
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
HAMIL1: cpu time 587.5527: real time 588.5058
LRDIAG: cpu time 9.4342: real time 9.4436
LRDIIS: cpu time 108.4997: real time 108.5923
--------------------------------------------
LOOP: cpu time 705.4869: real time 706.5419
free energy TOTEN = -2843.04672599 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
HAMIL1: cpu time 593.2688: real time 594.1166
LRDIAG: cpu time 8.8403: real time 8.8493
LRDIIS: cpu time 65.7163: real time 65.7587
--------------------------------------------
LOOP: cpu time 667.8254: real time 668.7246
free energy TOTEN = -1861.54739852 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
HAMIL1: cpu time 703.5617: real time 705.0585
LRDIAG: cpu time 6.7427: real time 6.7633
LRDIIS: cpu time 70.4891: real time 70.6263
--------------------------------------------
LOOP: cpu time 780.7935: real time 782.4482
free energy TOTEN = -1865.60170997 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
LRDIAG: cpu time 7.8571: real time 7.8645
LRDIIS: cpu time 73.8132: real time 73.8610
--------------------------------------------
LOOP: cpu time 81.6703: real time 81.7255
free energy TOTEN = -1865.79778895 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
LRDIAG: cpu time 7.3292: real time 7.3298
LRDIIS: cpu time 75.8027: real time 75.8472
--------------------------------------------
LOOP: cpu time 83.1318: real time 83.1770
free energy TOTEN = -1865.80779559 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
LRDIAG: cpu time 7.4871: real time 7.4935
LRDIIS: cpu time 79.5813: real time 79.6288
--------------------------------------------
LOOP: cpu time 87.0685: real time 87.1223
free energy TOTEN = -1865.81410099 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
LRDIAG: cpu time 7.1081: real time 7.1087
LRDIIS: cpu time 87.5118: real time 87.5703
--------------------------------------------
LOOP: cpu time 94.6198: real time 94.6789
free energy TOTEN = -1865.81292875 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
LRDIAG: cpu time 7.3059: real time 7.3063
LRDIIS: cpu time 89.7411: real time 89.8033
--------------------------------------------
LOOP: cpu time 97.0470: real time 97.1096
free energy TOTEN = -1865.80883325 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
LRDIAG: cpu time 6.4651: real time 6.4656
LRDIIS: cpu time 92.9016: real time 92.9499
--------------------------------------------
LOOP: cpu time 99.3669: real time 99.4157
free energy TOTEN = -1865.80883402 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
HAMIL1: cpu time 572.3261: real time 573.2373
LRDIAG: cpu time 9.1274: real time 9.1341
LRDIIS: cpu time 108.0370: real time 108.1146
--------------------------------------------
LOOP: cpu time 689.4907: real time 690.4862
free energy TOTEN = -2662.24199134 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
HAMIL1: cpu time 570.8979: real time 571.6090
LRDIAG: cpu time 8.9903: real time 8.9932
LRDIIS: cpu time 64.2197: real time 64.2542
--------------------------------------------
LOOP: cpu time 644.1078: real time 644.8564
free energy TOTEN = -1858.47461875 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
HAMIL1: cpu time 690.5393: real time 691.9487
LRDIAG: cpu time 6.8689: real time 6.8887
LRDIIS: cpu time 66.9578: real time 67.0178
--------------------------------------------
LOOP: cpu time 764.3661: real time 765.8553
free energy TOTEN = -1862.38416285 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
LRDIAG: cpu time 7.1194: real time 7.1236
LRDIIS: cpu time 72.9736: real time 73.0141
--------------------------------------------
LOOP: cpu time 80.0930: real time 80.1377
free energy TOTEN = -1862.59755906 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
LRDIAG: cpu time 7.1816: real time 7.1863
LRDIIS: cpu time 75.2996: real time 75.3458
--------------------------------------------
LOOP: cpu time 82.4813: real time 82.5322
free energy TOTEN = -1862.65367429 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
LRDIAG: cpu time 7.4475: real time 7.4493
LRDIIS: cpu time 81.0554: real time 81.1120
--------------------------------------------
LOOP: cpu time 88.5028: real time 88.5612
free energy TOTEN = -1862.74305850 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
LRDIAG: cpu time 6.5898: real time 6.5968
LRDIIS: cpu time 86.4479: real time 86.5168
--------------------------------------------
LOOP: cpu time 93.0378: real time 93.1136
free energy TOTEN = -1862.73510959 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
LRDIAG: cpu time 7.0699: real time 7.0757
LRDIIS: cpu time 89.4345: real time 89.5134
--------------------------------------------
LOOP: cpu time 96.5043: real time 96.5891
free energy TOTEN = -1862.85626313 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
LRDIAG: cpu time 7.5761: real time 7.5825
LRDIIS: cpu time 93.9046: real time 93.9599
--------------------------------------------
LOOP: cpu time 101.4808: real time 101.5424
free energy TOTEN = -1862.65287739 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
HAMIL1: cpu time 591.2407: real time 591.9299
LRDIAG: cpu time 9.6040: real time 9.6121
LRDIIS: cpu time 112.0188: real time 112.0701
--------------------------------------------
LOOP: cpu time 712.8638: real time 713.6124
free energy TOTEN = -2805.09198604 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
HAMIL1: cpu time 578.3289: real time 579.1070
LRDIAG: cpu time 8.7818: real time 8.7854
LRDIIS: cpu time 63.8143: real time 63.8584
--------------------------------------------
LOOP: cpu time 650.9248: real time 651.7507
free energy TOTEN = -1861.40090125 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
HAMIL1: cpu time 576.0470: real time 576.9856
LRDIAG: cpu time 7.2854: real time 7.2920
LRDIIS: cpu time 66.3202: real time 66.3547
--------------------------------------------
LOOP: cpu time 649.6527: real time 650.6324
free energy TOTEN = -1864.97197737 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
LRDIAG: cpu time 6.7575: real time 6.7576
LRDIIS: cpu time 73.8248: real time 73.9040
--------------------------------------------
LOOP: cpu time 80.5822: real time 80.6615
free energy TOTEN = -1865.05463910 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
LRDIAG: cpu time 6.7672: real time 6.7698
LRDIIS: cpu time 74.8455: real time 74.8825
--------------------------------------------
LOOP: cpu time 81.6127: real time 81.6524
free energy TOTEN = -1865.06878110 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
LRDIAG: cpu time 6.9018: real time 6.9048
LRDIIS: cpu time 78.9823: real time 79.0597
--------------------------------------------
LOOP: cpu time 85.8841: real time 85.9646
free energy TOTEN = -1865.08937834 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
LRDIAG: cpu time 6.6731: real time 6.6762
LRDIIS: cpu time 84.6775: real time 84.7398
--------------------------------------------
LOOP: cpu time 91.3506: real time 91.4161
free energy TOTEN = -1865.09606947 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
LRDIAG: cpu time 7.2543: real time 7.2569
LRDIIS: cpu time 88.0828: real time 88.1395
--------------------------------------------
LOOP: cpu time 95.3370: real time 95.3964
free energy TOTEN = -1865.09248583 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
LRDIAG: cpu time 6.5865: real time 6.5879
LRDIIS: cpu time 92.2225: real time 92.2896
--------------------------------------------
LOOP: cpu time 98.8090: real time 98.8775
free energy TOTEN = -1865.09586542 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
POT+DIJ: cpu time 4.6038: real time 4.6119
HAMIL1: cpu time 24.8798: real time 24.8934
LRDIAG: cpu time 7.2590: real time 7.2666
LRDIIS: cpu time 79.8794: real time 79.9566
LRDIAG: cpu time 9.5360: real time 9.5620
--------------------------------------------
LOOP: cpu time 126.1588: real time 126.2913
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 = -22.48498077
---------------------------------------------------
free energy TOTEN = -22.48498077 eV
energy without entropy = -22.48498077
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 6.8603: real time 6.8931
HAMIL1: cpu time 25.9413: real time 25.9644
LRDIAG: cpu time 7.2904: real time 7.2937
LRDIIS: cpu time 68.5927: real time 68.6413
LRDIAG: cpu time 9.6972: real time 9.7031
--------------------------------------------
LOOP: cpu time 118.3822: real time 118.4960
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 = -23.07589513
---------------------------------------------------
free energy TOTEN = -23.07589513 eV
energy without entropy = -23.07589513
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 5.0789: real time 5.0867
HAMIL1: cpu time 26.5484: real time 26.5637
LRDIAG: cpu time 7.8578: real time 7.8623
LRDIIS: cpu time 70.1578: real time 70.2180
LRDIAG: cpu time 7.5366: real time 7.5450
--------------------------------------------
LOOP: cpu time 117.1798: real time 117.2758
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 = -23.08510825
---------------------------------------------------
free energy TOTEN = -23.08510825 eV
energy without entropy = -23.08510825
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 5.0484: real time 5.0613
HAMIL1: cpu time 26.5497: real time 26.5736
LRDIAG: cpu time 7.9894: real time 7.9995
LRDIIS: cpu time 72.0005: real time 72.0608
LRDIAG: cpu time 6.6794: real time 6.6797
--------------------------------------------
LOOP: cpu time 118.2679: real time 118.3754
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 = -23.08551277
---------------------------------------------------
free energy TOTEN = -23.08551277 eV
energy without entropy = -23.08551277
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 4.9912: real time 4.9971
HAMIL1: cpu time 26.5776: real time 26.5811
LRDIAG: cpu time 7.8385: real time 7.8429
LRDIIS: cpu time 73.6600: real time 73.7221
LRDIAG: cpu time 7.6477: real time 7.6557
--------------------------------------------
LOOP: cpu time 120.7154: real time 120.7992
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 = -23.08554176
---------------------------------------------------
free energy TOTEN = -23.08554176 eV
energy without entropy = -23.08554176
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 5.0467: real time 5.0577
HAMIL1: cpu time 26.5498: real time 26.5755
LRDIAG: cpu time 7.7438: real time 7.7523
LRDIIS: cpu time 76.5591: real time 76.6612
LRDIAG: cpu time 7.6277: real time 7.6313
--------------------------------------------
LOOP: cpu time 123.5272: real time 123.6783
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 = -23.08554145
---------------------------------------------------
free energy TOTEN = -23.08554145 eV
energy without entropy = -23.08554145
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 5.1862: real time 5.1958
HAMIL1: cpu time 26.4892: real time 26.5099
LRDIAG: cpu time 7.8714: real time 7.8802
LRDIIS: cpu time 78.3824: real time 78.4312
LRDIAG: cpu time 7.6871: real time 7.6906
--------------------------------------------
LOOP: cpu time 125.6165: real time 125.7079
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 = -23.08554662
---------------------------------------------------
free energy TOTEN = -23.08554662 eV
energy without entropy = -23.08554662
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 4.3349: real time 4.3402
HAMIL1: cpu time 26.2697: real time 26.2761
LRDIAG: cpu time 8.0476: real time 8.0495
LRDIIS: cpu time 79.4774: real time 79.5207
LRDIAG: cpu time 6.5892: real time 6.5892
--------------------------------------------
LOOP: cpu time 124.7193: real time 124.7761
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 = -23.08554761
---------------------------------------------------
free energy TOTEN = -23.08554761 eV
energy without entropy = -23.08554761
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 46.169 0.000 -0.001
dielectric tensor component 1 : 7.254 0.000 -0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 5.3321: real time 5.3382
HAMIL1: cpu time 26.0291: real time 26.0440
LRDIAG: cpu time 7.9616: real time 7.9666
LRDIIS: cpu time 81.1827: real time 81.2348
LRDIAG: cpu time 9.8275: real time 9.8381
--------------------------------------------
LOOP: cpu time 130.3333: real time 130.4221
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 = -22.50024691
---------------------------------------------------
free energy TOTEN = -22.50024691 eV
energy without entropy = -22.50024691
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 5.3207: real time 5.3269
HAMIL1: cpu time 26.1074: real time 26.1203
LRDIAG: cpu time 7.8011: real time 7.8061
LRDIIS: cpu time 68.7871: real time 68.8421
LRDIAG: cpu time 8.8466: real time 8.8535
--------------------------------------------
LOOP: cpu time 116.8631: real time 116.9492
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 = -23.08887219
---------------------------------------------------
free energy TOTEN = -23.08887219 eV
energy without entropy = -23.08887219
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 5.1316: real time 5.1403
HAMIL1: cpu time 26.4384: real time 26.4518
LRDIAG: cpu time 7.1982: real time 7.2029
LRDIIS: cpu time 70.4812: real time 70.5452
LRDIAG: cpu time 7.5895: real time 7.5977
--------------------------------------------
LOOP: cpu time 116.8392: real time 116.9384
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 = -23.09800180
---------------------------------------------------
free energy TOTEN = -23.09800180 eV
energy without entropy = -23.09800180
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 5.1872: real time 5.1996
HAMIL1: cpu time 26.5176: real time 26.5418
LRDIAG: cpu time 7.8611: real time 7.8678
LRDIIS: cpu time 71.8689: real time 71.9322
LRDIAG: cpu time 7.3341: real time 7.3364
--------------------------------------------
LOOP: cpu time 118.7691: real time 118.8783
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 = -23.09840113
---------------------------------------------------
free energy TOTEN = -23.09840113 eV
energy without entropy = -23.09840113
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 5.0918: real time 5.1053
HAMIL1: cpu time 26.5555: real time 26.5804
LRDIAG: cpu time 7.9776: real time 7.9913
LRDIIS: cpu time 74.0768: real time 74.1433
LRDIAG: cpu time 7.7750: real time 7.7813
--------------------------------------------
LOOP: cpu time 121.4769: real time 121.6019
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 = -23.09842950
---------------------------------------------------
free energy TOTEN = -23.09842950 eV
energy without entropy = -23.09842950
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 5.6945: real time 5.7056
HAMIL1: cpu time 26.1490: real time 26.1784
LRDIAG: cpu time 7.9681: real time 7.9777
LRDIIS: cpu time 76.3461: real time 76.4277
LRDIAG: cpu time 7.6037: real time 7.6104
--------------------------------------------
LOOP: cpu time 123.7615: real time 123.8999
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 = -23.09843101
---------------------------------------------------
free energy TOTEN = -23.09843101 eV
energy without entropy = -23.09843101
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 5.1270: real time 5.1384
HAMIL1: cpu time 26.5902: real time 26.6171
LRDIAG: cpu time 7.9667: real time 7.9778
LRDIIS: cpu time 79.1426: real time 79.2208
LRDIAG: cpu time 7.5770: real time 7.5843
--------------------------------------------
LOOP: cpu time 126.4037: real time 126.5387
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 = -23.09843459
---------------------------------------------------
free energy TOTEN = -23.09843459 eV
energy without entropy = -23.09843459
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 5.0856: real time 5.0971
HAMIL1: cpu time 26.3868: real time 26.4188
LRDIAG: cpu time 7.7505: real time 7.7597
LRDIIS: cpu time 80.3224: real time 80.3853
LRDIAG: cpu time 7.6298: real time 7.6406
--------------------------------------------
LOOP: cpu time 127.1755: real time 127.3021
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 = -23.09843562
---------------------------------------------------
free energy TOTEN = -23.09843562 eV
energy without entropy = -23.09843562
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.000 46.194 -0.009
dielectric tensor component 2 : 0.000 7.257 -0.001
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 5.0603: real time 5.0717
HAMIL1: cpu time 25.8694: real time 25.8894
LRDIAG: cpu time 7.4904: real time 7.4959
LRDIIS: cpu time 80.2156: real time 80.2683
LRDIAG: cpu time 9.1318: real time 9.1365
--------------------------------------------
LOOP: cpu time 127.7678: real time 127.8621
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 = -23.41741323
---------------------------------------------------
free energy TOTEN = -23.41741323 eV
energy without entropy = -23.41741323
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 4.2615: real time 4.2673
HAMIL1: cpu time 26.4939: real time 26.5079
LRDIAG: cpu time 7.4094: real time 7.4133
LRDIIS: cpu time 68.4601: real time 68.5008
LRDIAG: cpu time 8.6644: real time 8.6682
--------------------------------------------
LOOP: cpu time 115.2896: real time 115.3579
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 = -24.13725659
---------------------------------------------------
free energy TOTEN = -24.13725659 eV
energy without entropy = -24.13725659
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 5.5718: real time 5.5812
HAMIL1: cpu time 26.0775: real time 26.0891
LRDIAG: cpu time 7.5366: real time 7.5451
LRDIIS: cpu time 69.3260: real time 69.3717
LRDIAG: cpu time 7.6734: real time 7.6785
--------------------------------------------
LOOP: cpu time 116.1857: real time 116.2659
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 = -24.14819178
---------------------------------------------------
free energy TOTEN = -24.14819178 eV
energy without entropy = -24.14819178
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 5.2124: real time 5.2173
HAMIL1: cpu time 26.6270: real time 26.6404
LRDIAG: cpu time 8.0014: real time 8.0083
LRDIIS: cpu time 72.1010: real time 72.1286
LRDIAG: cpu time 7.6118: real time 7.6189
--------------------------------------------
LOOP: cpu time 119.5540: real time 119.6138
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 = -24.14860046
---------------------------------------------------
free energy TOTEN = -24.14860046 eV
energy without entropy = -24.14860046
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 5.0900: real time 5.1011
HAMIL1: cpu time 25.7136: real time 25.7377
LRDIAG: cpu time 7.7406: real time 7.7529
LRDIIS: cpu time 73.8460: real time 73.9099
LRDIAG: cpu time 7.5926: real time 7.5982
--------------------------------------------
LOOP: cpu time 119.9830: real time 120.1001
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 = -24.14862931
---------------------------------------------------
free energy TOTEN = -24.14862931 eV
energy without entropy = -24.14862931
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 4.9704: real time 4.9787
HAMIL1: cpu time 26.5056: real time 26.5263
LRDIAG: cpu time 7.7611: real time 7.7715
LRDIIS: cpu time 75.9860: real time 76.0469
LRDIAG: cpu time 7.6352: real time 7.6410
--------------------------------------------
LOOP: cpu time 122.8586: real time 122.9646
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 = -24.14863552
---------------------------------------------------
free energy TOTEN = -24.14863552 eV
energy without entropy = -24.14863552
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 4.8293: real time 4.8377
HAMIL1: cpu time 25.4063: real time 25.4240
LRDIAG: cpu time 7.7496: real time 7.7562
LRDIIS: cpu time 78.2286: real time 78.2848
LRDIAG: cpu time 7.9866: real time 7.9898
--------------------------------------------
LOOP: cpu time 124.2007: real time 124.2929
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 = -24.14863846
---------------------------------------------------
free energy TOTEN = -24.14863846 eV
energy without entropy = -24.14863846
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 4.5558: real time 4.5625
HAMIL1: cpu time 26.1118: real time 26.1325
LRDIAG: cpu time 8.5051: real time 8.5109
LRDIIS: cpu time 78.2204: real time 78.2701
LRDIAG: cpu time 7.8686: real time 7.8719
--------------------------------------------
LOOP: cpu time 125.2621: real time 125.3481
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 = -24.14863915
---------------------------------------------------
free energy TOTEN = -24.14863915 eV
energy without entropy = -24.14863915
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.001 -0.009 48.294
dielectric tensor component 3 : -0.000 -0.001 7.542
--------------------------------------------------------------------------------------------------------
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
------------------------------------------------------
7.254001 0.000051 -0.000090
0.000049 7.257355 -0.001191
-0.000081 -0.001173 7.541860
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
POT+DIJ: cpu time 4.4210: real time 4.4285
HAMIL1: cpu time 26.5605: real time 26.5835
LRDIAG: cpu time 6.7032: real time 6.7065
LRDIIS: cpu time 81.0491: real time 81.0986
LRDIAG: cpu time 9.6664: real time 9.6733
--------------------------------------------
LOOP: cpu time 128.4006: real time 128.4909
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 = -22.48498077
---------------------------------------------------
free energy TOTEN = -22.48498077 eV
energy without entropy = -22.48498077
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 5.1398: real time 5.1502
HAMIL1: cpu time 26.2304: real time 26.2440
LRDIAG: cpu time 7.5919: real time 7.5995
LRDIIS: cpu time 69.3288: real time 69.3647
LRDIAG: cpu time 9.6103: real time 9.6171
MIXING: cpu time 0.0695: real time 0.0697
--------------------------------------------
LOOP: cpu time 123.8640: real time 123.9468
Broyden mixing:
rms(total) = 0.69591E+00 rms(broyden)= 0.69580E+00
rms(prec ) = 0.82033E+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 = -23.07589513
---------------------------------------------------
free energy TOTEN = -23.07589513 eV
energy without entropy = -23.07589513
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 4.4600: real time 4.4660
HAMIL1: cpu time 26.3038: real time 26.3329
LRDIAG: cpu time 7.7766: real time 7.7798
LRDIIS: cpu time 69.9769: real time 70.0183
LRDIAG: cpu time 7.6188: real time 7.6266
MIXING: cpu time 0.0784: real time 0.0793
--------------------------------------------
LOOP: cpu time 122.9429: real time 123.0361
Broyden mixing:
rms(total) = 0.41097E+00 rms(broyden)= 0.41096E+00
rms(prec ) = 0.47818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3590
2.3590
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43834972
-V(xc)+E(xc) XCENC = 0.25238151
PAW double counting = 1.95233379 -1.95017308
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.24225967
---------------------------------------------------
free energy TOTEN = -22.42606717 eV
energy without entropy = -22.42606717
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 4.9115: real time 4.9169
HAMIL1: cpu time 26.2878: real time 26.2965
LRDIAG: cpu time 7.8085: real time 7.8117
LRDIIS: cpu time 70.5636: real time 70.5935
LRDIAG: cpu time 6.4149: real time 6.4190
MIXING: cpu time 0.0783: real time 0.0783
--------------------------------------------
LOOP: cpu time 122.7376: real time 122.7908
Broyden mixing:
rms(total) = 0.64103E-01 rms(broyden)= 0.64100E-01
rms(prec ) = 0.72829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2201
2.0644 2.3757
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33048391
-V(xc)+E(xc) XCENC = 1.41749566
PAW double counting = 10.44866721 -10.43533501
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.43549886
---------------------------------------------------
free energy TOTEN = -22.33515491 eV
energy without entropy = -22.33515491
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 4.9631: real time 4.9688
HAMIL1: cpu time 26.4051: real time 26.4163
LRDIAG: cpu time 7.9157: real time 7.9184
LRDIIS: cpu time 70.6964: real time 70.7215
LRDIAG: cpu time 6.2818: real time 6.2818
MIXING: cpu time 0.0638: real time 0.0639
--------------------------------------------
LOOP: cpu time 123.1447: real time 123.1900
Broyden mixing:
rms(total) = 0.76457E-02 rms(broyden)= 0.76447E-02
rms(prec ) = 0.83546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0219
1.5024 2.4733 2.0900
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40556792
-V(xc)+E(xc) XCENC = 1.54834495
PAW double counting = 10.35349157 -10.33799971
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52939363
---------------------------------------------------
free energy TOTEN = -22.37112473 eV
energy without entropy = -22.37112473
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 4.9599: real time 4.9722
HAMIL1: cpu time 26.3858: real time 26.3938
LRDIAG: cpu time 7.4671: real time 7.4719
LRDIIS: cpu time 72.7144: real time 72.7590
LRDIAG: cpu time 6.7568: real time 6.7615
MIXING: cpu time 0.0629: real time 0.0629
--------------------------------------------
LOOP: cpu time 124.1095: real time 124.1868
Broyden mixing:
rms(total) = 0.37165E-02 rms(broyden)= 0.37162E-02
rms(prec ) = 0.39874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1194
1.0582 3.0503 1.8656 2.5035
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41881601
-V(xc)+E(xc) XCENC = 1.56239059
PAW double counting = 10.15104773 -10.13559542
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53524689
---------------------------------------------------
free energy TOTEN = -22.37622000 eV
energy without entropy = -22.37622000
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 4.4064: real time 4.4118
HAMIL1: cpu time 25.6537: real time 25.6669
LRDIAG: cpu time 7.1607: real time 7.1644
LRDIIS: cpu time 71.7351: real time 71.7734
LRDIAG: cpu time 6.8411: real time 6.8426
MIXING: cpu time 0.0600: real time 0.0602
--------------------------------------------
LOOP: cpu time 120.9238: real time 120.9866
Broyden mixing:
rms(total) = 0.77479E-03 rms(broyden)= 0.77467E-03
rms(prec ) = 0.91153E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8670
2.8461 2.4394 1.9718 1.1575 0.9199
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42205393
-V(xc)+E(xc) XCENC = 1.56879223
PAW double counting = 9.94832651 -9.93296699
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54176164
---------------------------------------------------
free energy TOTEN = -22.37966382 eV
energy without entropy = -22.37966382
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 4.0773: real time 4.0808
HAMIL1: cpu time 25.4482: real time 25.4679
LRDIAG: cpu time 6.9963: real time 6.9990
LRDIIS: cpu time 73.7584: real time 73.9733
LRDIAG: cpu time 6.8304: real time 6.8319
MIXING: cpu time 0.0618: real time 0.0619
--------------------------------------------
LOOP: cpu time 123.0616: real time 123.3061
Broyden mixing:
rms(total) = 0.20176E-03 rms(broyden)= 0.20172E-03
rms(prec ) = 0.23579E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8917
2.9063 2.4534 2.0188 2.0188 0.9763 0.9763
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42470852
-V(xc)+E(xc) XCENC = 1.56947899
PAW double counting = 9.97386146 -9.95849379
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53964025
---------------------------------------------------
free energy TOTEN = -22.37950211 eV
energy without entropy = -22.37950211
----------------------------------------- Iteration 1( 9) ---------------------------------------
POT+DIJ: cpu time 4.1286: real time 4.1356
HAMIL1: cpu time 25.4486: real time 25.4754
LRDIAG: cpu time 6.6410: real time 6.6452
LRDIIS: cpu time 75.7572: real time 75.8314
LRDIAG: cpu time 6.8720: real time 6.8764
MIXING: cpu time 0.0518: real time 0.0518
--------------------------------------------
LOOP: cpu time 124.7902: real time 124.9083
Broyden mixing:
rms(total) = 0.41693E-04 rms(broyden)= 0.41682E-04
rms(prec ) = 0.47275E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8254
2.8892 2.5059 2.3247 1.9166 1.1964 1.0173 0.9278
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42429052
-V(xc)+E(xc) XCENC = 1.56944808
PAW double counting = 9.97636159 -9.96098374
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54009801
---------------------------------------------------
free energy TOTEN = -22.37956261 eV
energy without entropy = -22.37956261
----------------------------------------- Iteration 1( 10) ---------------------------------------
POT+DIJ: cpu time 4.1084: real time 4.1144
HAMIL1: cpu time 25.4177: real time 25.4383
LRDIAG: cpu time 6.9364: real time 6.9391
LRDIIS: cpu time 80.4372: real time 80.5421
LRDIAG: cpu time 6.5708: real time 6.5716
MIXING: cpu time 0.0441: real time 0.0442
--------------------------------------------
LOOP: cpu time 129.0777: real time 129.2138
Broyden mixing:
rms(total) = 0.19384E-04 rms(broyden)= 0.19383E-04
rms(prec ) = 0.20835E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8777
2.9293 2.6937 2.4628 2.1496 1.8721 1.0107 0.9519 0.9519
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42429372
-V(xc)+E(xc) XCENC = 1.56942712
PAW double counting = 9.97631100 -9.96093393
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54007819
---------------------------------------------------
free energy TOTEN = -22.37956771 eV
energy without entropy = -22.37956771
----------------------------------------- Iteration 1( 11) ---------------------------------------
POT+DIJ: cpu time 3.1680: real time 3.1721
HAMIL1: cpu time 25.2060: real time 25.2217
LRDIAG: cpu time 6.8709: real time 6.8775
LRDIIS: cpu time 84.5236: real time 84.6258
LRDIAG: cpu time 6.7335: real time 6.7432
MIXING: cpu time 0.0464: real time 0.0462
--------------------------------------------
LOOP: cpu time 132.5465: real time 132.6863
Broyden mixing:
rms(total) = 0.61665E-05 rms(broyden)= 0.61659E-05
rms(prec ) = 0.74053E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7820
2.9185 2.7380 2.4467 2.1455 1.9114 1.0348 1.0348 0.9474 0.8605
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42427985
-V(xc)+E(xc) XCENC = 1.56943337
PAW double counting = 9.97741872 -9.96204048
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54010205
---------------------------------------------------
free energy TOTEN = -22.37957029 eV
energy without entropy = -22.37957029
----------------------------------------- Iteration 1( 12) ---------------------------------------
POT+DIJ: cpu time 3.5895: real time 3.5933
HAMIL1: cpu time 24.6585: real time 24.6882
LRDIAG: cpu time 6.9514: real time 6.9571
LRDIIS: cpu time 89.0573: real time 89.1230
LRDIAG: cpu time 7.0965: real time 7.0968
MIXING: cpu time 0.0914: real time 0.0915
--------------------------------------------
LOOP: cpu time 137.7706: real time 137.8817
Broyden mixing:
rms(total) = 0.14216E-05 rms(broyden)= 0.14213E-05
rms(prec ) = 0.15984E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7146
2.9287 2.7175 2.4396 2.1551 1.9033 1.1446 1.1446 0.9170 0.9170 0.8786
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42428637
-V(xc)+E(xc) XCENC = 1.56943302
PAW double counting = 9.97735154 -9.96197351
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54009482
---------------------------------------------------
free energy TOTEN = -22.37957014 eV
energy without entropy = -22.37957014
----------------------------------------- Iteration 1( 13) ---------------------------------------
POT+DIJ: cpu time 5.1035: real time 5.1150
HAMIL1: cpu time 26.2913: real time 26.3026
LRDIAG: cpu time 7.8995: real time 7.9025
LRDIIS: cpu time 91.9064: real time 91.9572
LRDIAG: cpu time 7.6278: real time 7.6277
MIXING: cpu time 0.0875: real time 0.0875
--------------------------------------------
LOOP: cpu time 145.6620: real time 145.7408
Broyden mixing:
rms(total) = 0.10688E-05 rms(broyden)= 0.10687E-05
rms(prec ) = 0.12320E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6711
2.9400 2.7297 2.4385 2.1761 1.8788 1.5806 1.1293 0.9710 0.9710 0.9228
0.6442
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42428752
-V(xc)+E(xc) XCENC = 1.56943347
PAW double counting = 9.97733453 -9.96195655
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54009424
---------------------------------------------------
free energy TOTEN = -22.37957032 eV
energy without entropy = -22.37957032
----------------------------------------- Iteration 1( 14) ---------------------------------------
POT+DIJ: cpu time 5.0223: real time 5.0281
HAMIL1: cpu time 26.3363: real time 26.3469
LRDIAG: cpu time 7.6845: real time 7.6886
LRDIIS: cpu time 95.0643: real time 95.1122
LRDIAG: cpu time 7.0646: real time 7.0635
MIXING: cpu time 0.0956: real time 0.0958
--------------------------------------------
LOOP: cpu time 147.9654: real time 148.0359
Broyden mixing:
rms(total) = 0.52173E-06 rms(broyden)= 0.52167E-06
rms(prec ) = 0.58423E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6251
2.9420 2.7437 2.4395 2.2165 1.8751 1.8751 1.1117 0.9910 0.9910 0.9252
0.7670 0.6233
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42428850
-V(xc)+E(xc) XCENC = 1.56943363
PAW double counting = 9.97733534 -9.96195736
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54009336
---------------------------------------------------
free energy TOTEN = -22.37957024 eV
energy without entropy = -22.37957024
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 44.360 0.000 -0.001
dielectric tensor component 1 : 7.009 0.000 -0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0401: real time 0.0401
FORNL : cpu time 33.6825: real time 33.6886
STRESS: cpu time 70.6492: real time 70.7433
FORCOR: cpu time 0.1346: real time 0.1346
OFIELD: cpu time 0.0103: real time 0.0103
FORLOC: cpu time 0.0411: real time 0.0412
FORNL : cpu time 35.2198: real time 35.2269
STRESS: cpu time 70.5758: real time 70.6361
FORCOR: cpu time 0.1296: real time 0.1296
OFIELD: cpu time 0.0032: real time 0.0032
FORNLD: cpu time 901.8555: real time 903.1601
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
-0.00023 -0.29907 48.57897 ( -0.00003 -0.00176 1.91249)
-0.29904 -0.00149 -0.00024 ( -0.00176 -0.00002 -0.00000)
48.57901 -0.00022 0.00128 ( 1.91249 -0.00000 -0.00002)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.00000 -0.00359 0.58264
-0.00359 -0.00002 -0.00000
0.58264 -0.00000 0.00002
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.89884 2.52649 2.66887 -0.00000 0.00007 ( 0.21286 4.00000)
1.54402 4.46460 7.58139 2.67422 -0.00014 -0.00001 ( 0.21286 4.00000)
0.00000 10.68957 10.10826 2.68251 0.00002 -0.00007 ( 0.21281 4.00000)
0.00000 10.68957 5.05336 2.67566 -0.00002 0.00006 ( 0.21281 4.00000)
0.00000 3.57317 2.52649 2.66878 0.00002 0.00002 ( 0.21286 4.00000)
0.00000 1.79028 7.58139 2.67428 -0.00003 -0.00007 ( 0.21286 4.00000)
1.54402 2.66659 10.10826 2.68254 -0.00003 -0.00002 ( 0.21281 4.00000)
1.54402 2.66659 5.05336 2.67568 -0.00003 -0.00001 ( 0.21281 4.00000)
1.54402 6.24749 2.52649 2.66885 0.00003 -0.00003 ( 0.21286 4.00000)
1.54402 9.81325 7.58139 2.67428 -0.00007 -0.00006 ( 0.21286 4.00000)
0.00000 5.34092 10.10826 2.68250 0.00004 -0.00003 ( 0.21281 4.00000)
0.00000 5.34092 5.05336 2.67564 -0.00005 0.00000 ( 0.21281 4.00000)
0.00000 8.92182 2.52649 2.66889 0.00002 0.00009 ( 0.21286 4.00000)
0.00000 7.13893 7.58139 2.67429 0.00000 -0.00001 ( 0.21286 4.00000)
1.54402 8.01524 10.10826 2.68251 -0.00000 -0.00008 ( 0.21281 4.00000)
1.54402 8.01524 5.05336 2.67559 0.00001 -0.00003 ( 0.21281 4.00000)
4.63208 0.89884 2.52649 2.66890 -0.00004 0.00001 ( 0.21286 4.00000)
4.63208 4.46460 7.58139 2.67426 -0.00014 -0.00001 ( 0.21286 4.00000)
3.08805 10.68957 10.10826 2.68254 0.00003 0.00005 ( 0.21281 4.00000)
3.08805 10.68957 5.05336 2.67561 -0.00006 0.00013 ( 0.21281 4.00000)
3.08805 3.57317 2.52649 2.66875 -0.00005 0.00011 ( 0.21286 4.00000)
3.08805 1.79028 7.58139 2.67421 -0.00002 -0.00000 ( 0.21286 4.00000)
4.63208 2.66659 10.10826 2.68253 -0.00003 -0.00004 ( 0.21281 4.00000)
4.63208 2.66659 5.05336 2.67559 0.00002 0.00004 ( 0.21281 4.00000)
4.63208 6.24749 2.52649 2.66885 -0.00007 0.00007 ( 0.21286 4.00000)
4.63208 9.81325 7.58139 2.67427 -0.00005 -0.00002 ( 0.21286 4.00000)
3.08805 5.34092 10.10826 2.68252 0.00006 -0.00000 ( 0.21281 4.00000)
3.08805 5.34092 5.05336 2.67564 -0.00000 -0.00001 ( 0.21281 4.00000)
3.08805 8.92182 2.52649 2.66886 0.00003 0.00008 ( 0.21286 4.00000)
3.08805 7.13893 7.58139 2.67422 0.00009 -0.00005 ( 0.21286 4.00000)
4.63208 8.01524 10.10826 2.68251 -0.00000 0.00000 ( 0.21281 4.00000)
4.63208 8.01524 5.05336 2.67555 -0.00005 -0.00005 ( 0.21281 4.00000)
7.72012 0.89884 2.52649 2.66885 -0.00004 -0.00004 ( 0.21286 4.00000)
7.72012 4.46460 7.58139 2.67420 0.00002 -0.00000 ( 0.21286 4.00000)
6.17610 10.68957 10.10826 2.68251 0.00001 0.00000 ( 0.21281 4.00000)
6.17610 10.68957 5.05336 2.67565 -0.00007 0.00002 ( 0.21281 4.00000)
6.17610 3.57317 2.52649 2.66876 -0.00003 0.00016 ( 0.21286 4.00000)
6.17610 1.79028 7.58139 2.67426 -0.00003 -0.00004 ( 0.21286 4.00000)
7.72012 2.66659 10.10826 2.68249 -0.00003 0.00000 ( 0.21281 4.00000)
7.72012 2.66659 5.05336 2.67560 -0.00002 0.00004 ( 0.21281 4.00000)
7.72012 6.24749 2.52649 2.66885 -0.00007 0.00005 ( 0.21286 4.00000)
7.72012 9.81325 7.58139 2.67420 0.00000 -0.00004 ( 0.21286 4.00000)
6.17610 5.34092 10.10826 2.68250 0.00003 0.00001 ( 0.21281 4.00000)
6.17610 5.34092 5.05336 2.67560 -0.00001 -0.00005 ( 0.21281 4.00000)
6.17610 8.92182 2.52649 2.66882 0.00007 0.00008 ( 0.21286 4.00000)
6.17610 7.13893 7.58139 2.67418 0.00002 -0.00004 ( 0.21286 4.00000)
7.72012 8.01524 10.10826 2.68257 -0.00001 -0.00002 ( 0.21281 4.00000)
7.72012 8.01524 5.05336 2.67560 -0.00002 0.00002 ( 0.21281 4.00000)
10.80818 0.89884 2.52649 2.66882 -0.00001 0.00006 ( 0.21286 4.00000)
10.80818 4.46460 7.58139 2.67418 -0.00001 -0.00004 ( 0.21286 4.00000)
9.26415 10.68957 10.10826 2.68249 0.00002 0.00000 ( 0.21281 4.00000)
9.26415 10.68957 5.05336 2.67568 0.00001 -0.00005 ( 0.21281 4.00000)
9.26415 3.57317 2.52649 2.66880 0.00007 0.00004 ( 0.21286 4.00000)
9.26415 1.79028 7.58139 2.67428 -0.00008 -0.00001 ( 0.21286 4.00000)
10.80818 2.66659 10.10826 2.68249 -0.00002 -0.00003 ( 0.21281 4.00000)
10.80818 2.66659 5.05336 2.67561 -0.00002 -0.00002 ( 0.21281 4.00000)
10.80818 6.24749 2.52649 2.66883 -0.00001 0.00002 ( 0.21286 4.00000)
10.80818 9.81325 7.58139 2.67422 -0.00004 0.00008 ( 0.21286 4.00000)
9.26415 5.34092 10.10826 2.68248 -0.00000 -0.00002 ( 0.21281 4.00000)
9.26415 5.34092 5.05336 2.67557 0.00001 0.00004 ( 0.21281 4.00000)
9.26415 8.92182 2.52649 2.66891 0.00006 0.00006 ( 0.21286 4.00000)
9.26415 7.13893 7.58139 2.67428 -0.00007 -0.00005 ( 0.21286 4.00000)
10.80818 8.01524 10.10826 2.68257 0.00002 0.00001 ( 0.21281 4.00000)
10.80818 8.01524 5.05336 2.67559 0.00002 0.00004 ( 0.21281 4.00000)
1.54402 0.91144 4.42750 -2.69725 0.00010 0.00024 ( -0.08975 4.00000)
1.54402 4.47721 9.48240 -2.69526 -0.00005 -0.00003 ( -0.08975 4.00000)
0.00000 10.67809 1.89353 -2.64509 -0.00008 0.00015 ( -0.08959 4.00000)
0.00000 10.67808 6.94843 -2.65749 0.00011 0.00006 ( -0.08959 4.00000)
0.00000 3.58577 4.42750 -2.69728 -0.00001 -0.00000 ( -0.08975 4.00000)
0.00000 1.80288 9.48240 -2.69511 -0.00005 0.00013 ( -0.08975 4.00000)
1.54402 2.65511 1.89353 -2.64494 -0.00014 0.00014 ( -0.08959 4.00000)
1.54402 2.65511 6.94843 -2.65737 0.00000 0.00010 ( -0.08959 4.00000)
1.54402 6.26009 4.42750 -2.69719 0.00002 0.00004 ( -0.08975 4.00000)
1.54402 9.82586 9.48240 -2.69521 -0.00013 0.00001 ( -0.08975 4.00000)
0.00000 5.32944 1.89353 -2.64504 -0.00017 -0.00002 ( -0.08959 4.00000)
0.00000 5.32944 6.94843 -2.65746 0.00002 -0.00007 ( -0.08959 4.00000)
0.00000 8.93442 4.42750 -2.69710 -0.00008 0.00018 ( -0.08975 4.00000)
0.00000 7.15153 9.48240 -2.69519 -0.00005 0.00004 ( -0.08975 4.00000)
1.54402 8.00376 1.89353 -2.64510 -0.00016 0.00001 ( -0.08959 4.00000)
1.54402 8.00376 6.94843 -2.65740 0.00000 0.00009 ( -0.08959 4.00000)
4.63208 0.91144 4.42750 -2.69715 0.00001 0.00010 ( -0.08975 4.00000)
4.63208 4.47721 9.48240 -2.69520 0.00000 -0.00004 ( -0.08975 4.00000)
3.08805 10.67809 1.89353 -2.64503 -0.00018 -0.00002 ( -0.08959 4.00000)
3.08805 10.67808 6.94843 -2.65755 -0.00006 0.00002 ( -0.08959 4.00000)
3.08805 3.58577 4.42750 -2.69728 -0.00005 0.00008 ( -0.08975 4.00000)
3.08805 1.80288 9.48240 -2.69515 -0.00002 0.00015 ( -0.08975 4.00000)
4.63208 2.65511 1.89353 -2.64483 -0.00017 0.00022 ( -0.08959 4.00000)
4.63208 2.65511 6.94843 -2.65748 0.00007 0.00004 ( -0.08959 4.00000)
4.63208 6.26009 4.42750 -2.69716 0.00003 0.00013 ( -0.08975 4.00000)
4.63208 9.82586 9.48240 -2.69515 -0.00001 0.00005 ( -0.08975 4.00000)
3.08805 5.32944 1.89353 -2.64513 -0.00006 -0.00002 ( -0.08959 4.00000)
3.08805 5.32944 6.94843 -2.65747 -0.00008 -0.00004 ( -0.08959 4.00000)
3.08805 8.93442 4.42750 -2.69724 -0.00004 0.00005 ( -0.08975 4.00000)
3.08805 7.15153 9.48240 -2.69521 0.00004 0.00007 ( -0.08975 4.00000)
4.63208 8.00376 1.89353 -2.64504 -0.00012 0.00014 ( -0.08959 4.00000)
4.63208 8.00376 6.94843 -2.65740 0.00011 -0.00006 ( -0.08959 4.00000)
7.72012 0.91144 4.42750 -2.69721 0.00005 0.00014 ( -0.08975 4.00000)
7.72012 4.47721 9.48240 -2.69510 0.00003 0.00008 ( -0.08975 4.00000)
6.17610 10.67809 1.89353 -2.64505 -0.00016 -0.00003 ( -0.08959 4.00000)
6.17610 10.67808 6.94843 -2.65747 -0.00008 0.00014 ( -0.08959 4.00000)
6.17610 3.58577 4.42750 -2.69721 0.00008 0.00011 ( -0.08975 4.00000)
6.17610 1.80288 9.48240 -2.69515 -0.00005 0.00003 ( -0.08975 4.00000)
7.72012 2.65511 1.89353 -2.64496 -0.00022 0.00011 ( -0.08959 4.00000)
7.72012 2.65511 6.94843 -2.65754 0.00002 -0.00003 ( -0.08959 4.00000)
7.72012 6.26009 4.42750 -2.69724 -0.00004 0.00017 ( -0.08975 4.00000)
7.72012 9.82586 9.48240 -2.69511 0.00006 0.00001 ( -0.08975 4.00000)
6.17610 5.32944 1.89353 -2.64508 -0.00007 0.00015 ( -0.08959 4.00000)
6.17610 5.32944 6.94843 -2.65746 -0.00012 0.00024 ( -0.08959 4.00000)
6.17610 8.93442 4.42750 -2.69727 0.00006 -0.00003 ( -0.08975 4.00000)
6.17610 7.15153 9.48240 -2.69529 0.00002 0.00015 ( -0.08975 4.00000)
7.72012 8.00376 1.89353 -2.64501 -0.00005 0.00012 ( -0.08959 4.00000)
7.72012 8.00376 6.94843 -2.65746 0.00007 -0.00014 ( -0.08959 4.00000)
10.80818 0.91144 4.42750 -2.69734 0.00004 -0.00001 ( -0.08975 4.00000)
10.80818 4.47721 9.48240 -2.69521 0.00004 -0.00002 ( -0.08975 4.00000)
9.26415 10.67809 1.89353 -2.64516 -0.00019 0.00006 ( -0.08959 4.00000)
9.26415 10.67808 6.94843 -2.65735 0.00002 0.00007 ( -0.08959 4.00000)
9.26415 3.58577 4.42750 -2.69722 0.00002 0.00005 ( -0.08975 4.00000)
9.26415 1.80288 9.48240 -2.69510 -0.00006 0.00005 ( -0.08975 4.00000)
10.80818 2.65511 1.89353 -2.64507 -0.00011 0.00006 ( -0.08959 4.00000)
10.80818 2.65511 6.94843 -2.65744 -0.00001 0.00000 ( -0.08959 4.00000)
10.80818 6.26009 4.42750 -2.69726 0.00004 -0.00012 ( -0.08975 4.00000)
10.80818 9.82586 9.48240 -2.69522 -0.00012 0.00014 ( -0.08975 4.00000)
9.26415 5.32944 1.89353 -2.64507 -0.00022 -0.00001 ( -0.08959 4.00000)
9.26415 5.32944 6.94843 -2.65741 0.00006 0.00007 ( -0.08959 4.00000)
9.26415 8.93442 4.42750 -2.69710 0.00004 0.00000 ( -0.08975 4.00000)
9.26415 7.15153 9.48240 -2.69528 -0.00010 -0.00001 ( -0.08975 4.00000)
10.80818 8.00376 1.89353 -2.64505 -0.00012 0.00004 ( -0.08959 4.00000)
10.80818 8.00376 6.94843 -2.65745 -0.00003 -0.00001 ( -0.08959 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.10107 -0.00305 0.00394
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 5.5803: real time 5.5841
HAMIL1: cpu time 25.5864: real time 25.5981
LRDIAG: cpu time 7.2738: real time 7.2778
LRDIIS: cpu time 81.3430: real time 81.3914
LRDIAG: cpu time 10.3569: real time 10.3640
--------------------------------------------
LOOP: cpu time 130.1408: real time 130.2157
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 = -22.50024691
---------------------------------------------------
free energy TOTEN = -22.50024691 eV
energy without entropy = -22.50024691
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 5.4090: real time 5.4174
HAMIL1: cpu time 26.3604: real time 26.3818
LRDIAG: cpu time 8.4523: real time 8.4613
LRDIIS: cpu time 69.2335: real time 69.2809
LRDIAG: cpu time 10.2008: real time 10.2084
MIXING: cpu time 0.0696: real time 0.0697
--------------------------------------------
LOOP: cpu time 126.1699: real time 126.2658
Broyden mixing:
rms(total) = 0.69673E+00 rms(broyden)= 0.69642E+00
rms(prec ) = 0.82130E+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 = -23.08887219
---------------------------------------------------
free energy TOTEN = -23.08887219 eV
energy without entropy = -23.08887219
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 4.4757: real time 4.4809
HAMIL1: cpu time 26.5927: real time 26.6019
LRDIAG: cpu time 7.8459: real time 7.8488
LRDIIS: cpu time 69.6174: real time 69.6679
LRDIAG: cpu time 7.8613: real time 7.8633
MIXING: cpu time 0.0591: real time 0.0592
--------------------------------------------
LOOP: cpu time 122.3229: real time 122.3954
Broyden mixing:
rms(total) = 0.41111E+00 rms(broyden)= 0.41109E+00
rms(prec ) = 0.47833E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3519
2.3519
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43996714
-V(xc)+E(xc) XCENC = 0.25321482
PAW double counting = 1.97414784 -1.97199191
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.25013616
---------------------------------------------------
free energy TOTEN = -22.43473256 eV
energy without entropy = -22.43473256
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 4.8090: real time 4.8129
HAMIL1: cpu time 26.3643: real time 26.3742
LRDIAG: cpu time 6.7035: real time 6.7056
LRDIIS: cpu time 69.7609: real time 69.8053
LRDIAG: cpu time 6.6474: real time 6.6527
MIXING: cpu time 0.1027: real time 0.1029
--------------------------------------------
LOOP: cpu time 120.7348: real time 120.8020
Broyden mixing:
rms(total) = 0.64742E-01 rms(broyden)= 0.64736E-01
rms(prec ) = 0.73511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1715
1.9489 2.3941
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.32406956
-V(xc)+E(xc) XCENC = 1.41301724
PAW double counting = 10.56477311 -10.55150354
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.44597098
---------------------------------------------------
free energy TOTEN = -22.34375372 eV
energy without entropy = -22.34375372
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 5.9706: real time 5.9751
HAMIL1: cpu time 26.9061: real time 26.9144
LRDIAG: cpu time 7.8983: real time 7.8995
LRDIIS: cpu time 71.5719: real time 71.6201
LRDIAG: cpu time 8.3085: real time 8.3155
MIXING: cpu time 0.1072: real time 0.1074
--------------------------------------------
LOOP: cpu time 128.3866: real time 128.4636
Broyden mixing:
rms(total) = 0.10023E-01 rms(broyden)= 0.10022E-01
rms(prec ) = 0.11144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9850
1.3843 2.4509 2.1198
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40984550
-V(xc)+E(xc) XCENC = 1.54613536
PAW double counting = 10.59090331 -10.57549432
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53067907
---------------------------------------------------
free energy TOTEN = -22.37898021 eV
energy without entropy = -22.37898021
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 5.9329: real time 5.9386
HAMIL1: cpu time 26.9133: real time 26.9331
LRDIAG: cpu time 8.3748: real time 8.3840
LRDIIS: cpu time 72.4765: real time 72.5277
LRDIAG: cpu time 7.2887: real time 7.2906
MIXING: cpu time 0.0613: real time 0.0614
--------------------------------------------
LOOP: cpu time 128.7759: real time 128.8682
Broyden mixing:
rms(total) = 0.37447E-02 rms(broyden)= 0.37441E-02
rms(prec ) = 0.40497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9213
1.0727 2.4672 2.4672 1.6778
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42105852
-V(xc)+E(xc) XCENC = 1.56349096
PAW double counting = 10.36695486 -10.35149438
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54327659
---------------------------------------------------
free energy TOTEN = -22.38538367 eV
energy without entropy = -22.38538367
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 4.3267: real time 4.3340
HAMIL1: cpu time 25.9990: real time 26.0365
LRDIAG: cpu time 8.0581: real time 8.0645
LRDIIS: cpu time 73.0254: real time 73.0574
LRDIAG: cpu time 7.4362: real time 7.4401
MIXING: cpu time 0.0816: real time 0.0817
--------------------------------------------
LOOP: cpu time 125.1217: real time 125.2119
Broyden mixing:
rms(total) = 0.12696E-02 rms(broyden)= 0.12694E-02
rms(prec ) = 0.14534E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8916
2.8064 2.4241 1.9648 0.9629 1.3001
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42400609
-V(xc)+E(xc) XCENC = 1.56797336
PAW double counting = 10.23221270 -10.21681891
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54702530
---------------------------------------------------
free energy TOTEN = -22.38766424 eV
energy without entropy = -22.38766424
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 5.1570: real time 5.1639
HAMIL1: cpu time 26.4465: real time 26.4656
LRDIAG: cpu time 7.4579: real time 7.4636
LRDIIS: cpu time 74.3182: real time 74.3658
LRDIAG: cpu time 7.4320: real time 7.4308
MIXING: cpu time 0.0603: real time 0.0603
--------------------------------------------
LOOP: cpu time 127.3004: real time 127.3790
Broyden mixing:
rms(total) = 0.14592E-03 rms(broyden)= 0.14575E-03
rms(prec ) = 0.16701E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7617
2.8551 2.4453 1.9470 1.0190 1.0190 1.2846
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42817650
-V(xc)+E(xc) XCENC = 1.57126010
PAW double counting = 10.18354071 -10.16817442
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54724155
---------------------------------------------------
free energy TOTEN = -22.38879166 eV
energy without entropy = -22.38879166
----------------------------------------- Iteration 2( 9) ---------------------------------------
POT+DIJ: cpu time 4.6067: real time 4.6122
HAMIL1: cpu time 26.1825: real time 26.1940
LRDIAG: cpu time 7.6810: real time 7.6815
LRDIIS: cpu time 78.3748: real time 78.4170
LRDIAG: cpu time 6.7553: real time 6.7568
MIXING: cpu time 0.0471: real time 0.0472
--------------------------------------------
LOOP: cpu time 130.4136: real time 130.4782
Broyden mixing:
rms(total) = 0.82959E-04 rms(broyden)= 0.82945E-04
rms(prec ) = 0.89049E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7920
2.8316 2.3972 2.1801 1.8546 1.2081 1.1299 0.9422
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42799030
-V(xc)+E(xc) XCENC = 1.57126799
PAW double counting = 10.18050238 -10.16513534
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54749874
---------------------------------------------------
free energy TOTEN = -22.38885401 eV
energy without entropy = -22.38885401
----------------------------------------- Iteration 2( 10) ---------------------------------------
POT+DIJ: cpu time 4.5372: real time 4.5441
HAMIL1: cpu time 25.9173: real time 25.9375
LRDIAG: cpu time 7.4799: real time 7.4852
LRDIIS: cpu time 82.5387: real time 82.5714
LRDIAG: cpu time 7.2577: real time 7.2573
MIXING: cpu time 0.0598: real time 0.0598
--------------------------------------------
LOOP: cpu time 134.1216: real time 134.1880
Broyden mixing:
rms(total) = 0.22900E-04 rms(broyden)= 0.22895E-04
rms(prec ) = 0.26683E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7683
2.9066 2.5184 2.3746 1.9863 1.2579 1.1169 0.9928 0.9928
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42809518
-V(xc)+E(xc) XCENC = 1.57131467
PAW double counting = 10.18378365 -10.16841285
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54745130
---------------------------------------------------
free energy TOTEN = -22.38886101 eV
energy without entropy = -22.38886101
----------------------------------------- Iteration 2( 11) ---------------------------------------
POT+DIJ: cpu time 4.3629: real time 4.3684
HAMIL1: cpu time 25.4386: real time 25.4526
LRDIAG: cpu time 7.8334: real time 7.8386
LRDIIS: cpu time 85.3735: real time 85.4146
LRDIAG: cpu time 7.4519: real time 7.4546
MIXING: cpu time 0.0786: real time 0.0787
--------------------------------------------
LOOP: cpu time 136.8659: real time 136.9357
Broyden mixing:
rms(total) = 0.89452E-05 rms(broyden)= 0.89439E-05
rms(prec ) = 0.10297E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7657
2.8672 2.6365 2.4231 1.8741 1.8741 1.2563 1.1002 0.9584 0.9014
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42803456
-V(xc)+E(xc) XCENC = 1.57130831
PAW double counting = 10.18381536 -10.16844389
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54751674
---------------------------------------------------
free energy TOTEN = -22.38887152 eV
energy without entropy = -22.38887152
----------------------------------------- Iteration 2( 12) ---------------------------------------
POT+DIJ: cpu time 5.3344: real time 5.3396
HAMIL1: cpu time 24.8133: real time 24.8229
LRDIAG: cpu time 7.6052: real time 7.6093
LRDIIS: cpu time 90.0377: real time 90.0778
LRDIAG: cpu time 7.3176: real time 7.3214
MIXING: cpu time 0.0599: real time 0.0601
--------------------------------------------
LOOP: cpu time 141.2794: real time 141.3457
Broyden mixing:
rms(total) = 0.25850E-05 rms(broyden)= 0.25839E-05
rms(prec ) = 0.29494E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7177
2.9188 2.6811 2.4354 2.0967 1.9076 1.1730 1.1730 0.9574 0.9574 0.8766
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42804705
-V(xc)+E(xc) XCENC = 1.57130877
PAW double counting = 10.18409608 -10.16872473
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54750366
---------------------------------------------------
free energy TOTEN = -22.38887059 eV
energy without entropy = -22.38887059
----------------------------------------- Iteration 2( 13) ---------------------------------------
POT+DIJ: cpu time 4.6199: real time 4.6276
HAMIL1: cpu time 26.3297: real time 26.3478
LRDIAG: cpu time 7.5681: real time 7.5708
LRDIIS: cpu time 93.9756: real time 94.0304
LRDIAG: cpu time 7.2590: real time 7.2621
MIXING: cpu time 0.0789: real time 0.0790
--------------------------------------------
LOOP: cpu time 146.1824: real time 146.2717
Broyden mixing:
rms(total) = 0.12016E-05 rms(broyden)= 0.12012E-05
rms(prec ) = 0.14288E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6584
2.9342 2.6793 2.4257 2.1838 1.9190 1.2095 1.2095 0.9593 1.0051 1.0051
0.7118
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42804629
-V(xc)+E(xc) XCENC = 1.57131034
PAW double counting = 10.18418280 -10.16881138
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54750680
---------------------------------------------------
free energy TOTEN = -22.38887133 eV
energy without entropy = -22.38887133
----------------------------------------- Iteration 2( 14) ---------------------------------------
POT+DIJ: cpu time 4.4389: real time 4.4441
HAMIL1: cpu time 25.6099: real time 25.6259
LRDIAG: cpu time 7.7700: real time 7.7747
LRDIIS: cpu time 95.5215: real time 95.5765
LRDIAG: cpu time 8.1594: real time 8.1595
MIXING: cpu time 0.0722: real time 0.0723
--------------------------------------------
LOOP: cpu time 148.5550: real time 148.6397
Broyden mixing:
rms(total) = 0.56062E-06 rms(broyden)= 0.56047E-06
rms(prec ) = 0.60673E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6077
2.9257 2.6926 2.4214 2.2035 1.9386 1.2789 1.2789 1.0886 1.0886 0.9543
0.8355 0.5861
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42804685
-V(xc)+E(xc) XCENC = 1.57131040
PAW double counting = 10.18418531 -10.16881390
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54750623
---------------------------------------------------
free energy TOTEN = -22.38887128 eV
energy without entropy = -22.38887128
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.000 44.377 -0.006
dielectric tensor component 2 : 0.000 7.011 -0.001
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0368: real time 0.0368
FORNL : cpu time 34.0794: real time 34.0888
STRESS: cpu time 70.7450: real time 70.8227
FORCOR: cpu time 0.1357: real time 0.1357
OFIELD: cpu time 0.0182: real time 0.0182
FORLOC: cpu time 0.0383: real time 0.0383
FORNL : cpu time 35.6608: real time 35.6772
STRESS: cpu time 70.6936: real time 70.7677
FORCOR: cpu time 0.1443: real time 0.1451
OFIELD: cpu time 0.0124: real time 0.0125
FORNLD: cpu time 878.7775: real time 879.7653
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
0.19516 0.00101 0.00060 ( 0.00590 0.00000 0.00000)
0.00100 -0.40059 48.67676 ( 0.00000 0.00410 1.91182)
0.00064 48.67674 0.17048 ( 0.00000 1.91182 0.00365)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
0.00234 0.00001 0.00001
0.00001 -0.00480 0.58381
0.00001 0.58381 0.00204
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.89884 2.52649 -0.00003 2.67740 -0.01231 ( 0.21286 4.00000)
1.54402 4.46460 7.58139 0.00002 2.67184 -0.01190 ( 0.21286 4.00000)
0.00000 10.68957 10.10826 -0.00007 2.67884 0.00922 ( 0.21281 4.00000)
0.00000 10.68957 5.05336 -0.00002 2.68575 0.00929 ( 0.21281 4.00000)
0.00000 3.57317 2.52649 0.00001 2.67735 -0.01238 ( 0.21286 4.00000)
0.00000 1.79028 7.58139 0.00007 2.67184 -0.01192 ( 0.21286 4.00000)
1.54402 2.66659 10.10826 -0.00003 2.67888 0.00914 ( 0.21281 4.00000)
1.54402 2.66659 5.05336 0.00004 2.68572 0.00920 ( 0.21281 4.00000)
1.54402 6.24749 2.52649 -0.00002 2.67734 -0.01234 ( 0.21286 4.00000)
1.54402 9.81325 7.58139 -0.00004 2.67182 -0.01198 ( 0.21286 4.00000)
0.00000 5.34092 10.10826 -0.00006 2.67887 0.00915 ( 0.21281 4.00000)
0.00000 5.34092 5.05336 0.00001 2.68571 0.00925 ( 0.21281 4.00000)
0.00000 8.92182 2.52649 0.00002 2.67727 -0.01237 ( 0.21286 4.00000)
0.00000 7.13893 7.58139 0.00004 2.67178 -0.01189 ( 0.21286 4.00000)
1.54402 8.01524 10.10826 0.00001 2.67875 0.00914 ( 0.21281 4.00000)
1.54402 8.01524 5.05336 0.00002 2.68571 0.00917 ( 0.21281 4.00000)
4.63208 0.89884 2.52649 -0.00007 2.67733 -0.01235 ( 0.21286 4.00000)
4.63208 4.46460 7.58139 -0.00010 2.67186 -0.01190 ( 0.21286 4.00000)
3.08805 10.68957 10.10826 0.00003 2.67884 0.00920 ( 0.21281 4.00000)
3.08805 10.68957 5.05336 -0.00001 2.68572 0.00921 ( 0.21281 4.00000)
3.08805 3.57317 2.52649 0.00000 2.67735 -0.01242 ( 0.21286 4.00000)
3.08805 1.79028 7.58139 0.00000 2.67186 -0.01189 ( 0.21286 4.00000)
4.63208 2.66659 10.10826 -0.00003 2.67888 0.00911 ( 0.21281 4.00000)
4.63208 2.66659 5.05336 -0.00001 2.68572 0.00918 ( 0.21281 4.00000)
4.63208 6.24749 2.52649 -0.00009 2.67730 -0.01238 ( 0.21286 4.00000)
4.63208 9.81325 7.58139 -0.00002 2.67177 -0.01195 ( 0.21286 4.00000)
3.08805 5.34092 10.10826 0.00002 2.67884 0.00913 ( 0.21281 4.00000)
3.08805 5.34092 5.05336 -0.00002 2.68569 0.00928 ( 0.21281 4.00000)
3.08805 8.92182 2.52649 -0.00002 2.67731 -0.01235 ( 0.21286 4.00000)
3.08805 7.13893 7.58139 -0.00000 2.67180 -0.01191 ( 0.21286 4.00000)
4.63208 8.01524 10.10826 -0.00006 2.67884 0.00914 ( 0.21281 4.00000)
4.63208 8.01524 5.05336 -0.00005 2.68573 0.00919 ( 0.21281 4.00000)
7.72012 0.89884 2.52649 0.00000 2.67734 -0.01245 ( 0.21286 4.00000)
7.72012 4.46460 7.58139 -0.00005 2.67182 -0.01191 ( 0.21286 4.00000)
6.17610 10.68957 10.10826 0.00002 2.67885 0.00916 ( 0.21281 4.00000)
6.17610 10.68957 5.05336 -0.00004 2.68568 0.00917 ( 0.21281 4.00000)
6.17610 3.57317 2.52649 -0.00002 2.67740 -0.01238 ( 0.21286 4.00000)
6.17610 1.79028 7.58139 -0.00001 2.67184 -0.01195 ( 0.21286 4.00000)
7.72012 2.66659 10.10826 -0.00000 2.67894 0.00913 ( 0.21281 4.00000)
7.72012 2.66659 5.05336 -0.00008 2.68568 0.00919 ( 0.21281 4.00000)
7.72012 6.24749 2.52649 -0.00003 2.67728 -0.01248 ( 0.21286 4.00000)
7.72012 9.81325 7.58139 -0.00005 2.67182 -0.01202 ( 0.21286 4.00000)
6.17610 5.34092 10.10826 0.00007 2.67879 0.00913 ( 0.21281 4.00000)
6.17610 5.34092 5.05336 0.00000 2.68568 0.00918 ( 0.21281 4.00000)
6.17610 8.92182 2.52649 0.00000 2.67736 -0.01232 ( 0.21286 4.00000)
6.17610 7.13893 7.58139 0.00000 2.67181 -0.01196 ( 0.21286 4.00000)
7.72012 8.01524 10.10826 -0.00001 2.67884 0.00913 ( 0.21281 4.00000)
7.72012 8.01524 5.05336 -0.00007 2.68577 0.00929 ( 0.21281 4.00000)
10.80818 0.89884 2.52649 0.00001 2.67734 -0.01238 ( 0.21286 4.00000)
10.80818 4.46460 7.58139 -0.00001 2.67184 -0.01195 ( 0.21286 4.00000)
9.26415 10.68957 10.10826 -0.00003 2.67887 0.00916 ( 0.21281 4.00000)
9.26415 10.68957 5.05336 -0.00002 2.68570 0.00921 ( 0.21281 4.00000)
9.26415 3.57317 2.52649 -0.00005 2.67741 -0.01241 ( 0.21286 4.00000)
9.26415 1.79028 7.58139 -0.00001 2.67173 -0.01194 ( 0.21286 4.00000)
10.80818 2.66659 10.10826 -0.00002 2.67895 0.00914 ( 0.21281 4.00000)
10.80818 2.66659 5.05336 -0.00000 2.68572 0.00922 ( 0.21281 4.00000)
10.80818 6.24749 2.52649 -0.00001 2.67732 -0.01241 ( 0.21286 4.00000)
10.80818 9.81325 7.58139 -0.00004 2.67186 -0.01197 ( 0.21286 4.00000)
9.26415 5.34092 10.10826 0.00001 2.67884 0.00912 ( 0.21281 4.00000)
9.26415 5.34092 5.05336 0.00002 2.68572 0.00924 ( 0.21281 4.00000)
9.26415 8.92182 2.52649 -0.00002 2.67735 -0.01234 ( 0.21286 4.00000)
9.26415 7.13893 7.58139 -0.00001 2.67179 -0.01190 ( 0.21286 4.00000)
10.80818 8.01524 10.10826 0.00001 2.67882 0.00916 ( 0.21281 4.00000)
10.80818 8.01524 5.05336 0.00002 2.68576 0.00919 ( 0.21281 4.00000)
1.54402 0.91144 4.42750 0.00000 -2.69742 -0.00533 ( -0.08975 4.00000)
1.54402 4.47721 9.48240 0.00001 -2.69921 -0.00486 ( -0.08975 4.00000)
0.00000 10.67809 1.89353 -0.00019 -2.65983 0.00813 ( -0.08959 4.00000)
0.00000 10.67808 6.94843 -0.00001 -2.64767 0.00812 ( -0.08959 4.00000)
0.00000 3.58577 4.42750 0.00007 -2.69741 -0.00539 ( -0.08975 4.00000)
0.00000 1.80288 9.48240 0.00006 -2.69918 -0.00491 ( -0.08975 4.00000)
1.54402 2.65511 1.89353 -0.00020 -2.65977 0.00817 ( -0.08959 4.00000)
1.54402 2.65511 6.94843 -0.00009 -2.64763 0.00832 ( -0.08959 4.00000)
1.54402 6.26009 4.42750 0.00000 -2.69733 -0.00537 ( -0.08975 4.00000)
1.54402 9.82586 9.48240 0.00001 -2.69928 -0.00500 ( -0.08975 4.00000)
0.00000 5.32944 1.89353 -0.00015 -2.65988 0.00813 ( -0.08959 4.00000)
0.00000 5.32944 6.94843 -0.00014 -2.64757 0.00813 ( -0.08959 4.00000)
0.00000 8.93442 4.42750 0.00002 -2.69750 -0.00539 ( -0.08975 4.00000)
0.00000 7.15153 9.48240 -0.00006 -2.69930 -0.00475 ( -0.08975 4.00000)
1.54402 8.00376 1.89353 -0.00018 -2.65972 0.00813 ( -0.08959 4.00000)
1.54402 8.00376 6.94843 -0.00008 -2.64770 0.00832 ( -0.08959 4.00000)
4.63208 0.91144 4.42750 -0.00002 -2.69745 -0.00538 ( -0.08975 4.00000)
4.63208 4.47721 9.48240 -0.00002 -2.69916 -0.00493 ( -0.08975 4.00000)
3.08805 10.67809 1.89353 -0.00005 -2.65984 0.00818 ( -0.08959 4.00000)
3.08805 10.67808 6.94843 0.00008 -2.64763 0.00818 ( -0.08959 4.00000)
3.08805 3.58577 4.42750 0.00004 -2.69744 -0.00532 ( -0.08975 4.00000)
3.08805 1.80288 9.48240 0.00007 -2.69909 -0.00485 ( -0.08975 4.00000)
4.63208 2.65511 1.89353 -0.00023 -2.65977 0.00824 ( -0.08959 4.00000)
4.63208 2.65511 6.94843 -0.00009 -2.64770 0.00817 ( -0.08959 4.00000)
4.63208 6.26009 4.42750 0.00002 -2.69739 -0.00540 ( -0.08975 4.00000)
4.63208 9.82586 9.48240 -0.00004 -2.69925 -0.00496 ( -0.08975 4.00000)
3.08805 5.32944 1.89353 -0.00004 -2.65972 0.00821 ( -0.08959 4.00000)
3.08805 5.32944 6.94843 0.00006 -2.64764 0.00815 ( -0.08959 4.00000)
3.08805 8.93442 4.42750 0.00011 -2.69740 -0.00537 ( -0.08975 4.00000)
3.08805 7.15153 9.48240 -0.00008 -2.69916 -0.00491 ( -0.08975 4.00000)
4.63208 8.00376 1.89353 -0.00015 -2.65973 0.00809 ( -0.08959 4.00000)
4.63208 8.00376 6.94843 -0.00014 -2.64767 0.00821 ( -0.08959 4.00000)
7.72012 0.91144 4.42750 0.00005 -2.69733 -0.00530 ( -0.08975 4.00000)
7.72012 4.47721 9.48240 -0.00009 -2.69910 -0.00470 ( -0.08975 4.00000)
6.17610 10.67809 1.89353 -0.00002 -2.65973 0.00812 ( -0.08959 4.00000)
6.17610 10.67808 6.94843 0.00014 -2.64770 0.00819 ( -0.08959 4.00000)
6.17610 3.58577 4.42750 -0.00001 -2.69744 -0.00541 ( -0.08975 4.00000)
6.17610 1.80288 9.48240 0.00000 -2.69915 -0.00491 ( -0.08975 4.00000)
7.72012 2.65511 1.89353 -0.00011 -2.65982 0.00816 ( -0.08959 4.00000)
7.72012 2.65511 6.94843 -0.00012 -2.64766 0.00814 ( -0.08959 4.00000)
7.72012 6.26009 4.42750 -0.00003 -2.69741 -0.00527 ( -0.08975 4.00000)
7.72012 9.82586 9.48240 -0.00005 -2.69918 -0.00488 ( -0.08975 4.00000)
6.17610 5.32944 1.89353 -0.00001 -2.65974 0.00808 ( -0.08959 4.00000)
6.17610 5.32944 6.94843 0.00013 -2.64764 0.00827 ( -0.08959 4.00000)
6.17610 8.93442 4.42750 -0.00001 -2.69732 -0.00537 ( -0.08975 4.00000)
6.17610 7.15153 9.48240 -0.00001 -2.69919 -0.00489 ( -0.08975 4.00000)
7.72012 8.00376 1.89353 -0.00018 -2.65974 0.00816 ( -0.08959 4.00000)
7.72012 8.00376 6.94843 -0.00010 -2.64767 0.00813 ( -0.08959 4.00000)
10.80818 0.91144 4.42750 -0.00009 -2.69745 -0.00536 ( -0.08975 4.00000)
10.80818 4.47721 9.48240 -0.00003 -2.69917 -0.00476 ( -0.08975 4.00000)
9.26415 10.67809 1.89353 -0.00018 -2.65978 0.00814 ( -0.08959 4.00000)
9.26415 10.67808 6.94843 0.00003 -2.64764 0.00821 ( -0.08959 4.00000)
9.26415 3.58577 4.42750 0.00002 -2.69733 -0.00541 ( -0.08975 4.00000)
9.26415 1.80288 9.48240 -0.00002 -2.69917 -0.00488 ( -0.08975 4.00000)
10.80818 2.65511 1.89353 -0.00014 -2.65983 0.00813 ( -0.08959 4.00000)
10.80818 2.65511 6.94843 -0.00000 -2.64773 0.00823 ( -0.08959 4.00000)
10.80818 6.26009 4.42750 -0.00005 -2.69735 -0.00534 ( -0.08975 4.00000)
10.80818 9.82586 9.48240 -0.00003 -2.69919 -0.00476 ( -0.08975 4.00000)
9.26415 5.32944 1.89353 -0.00018 -2.65982 0.00816 ( -0.08959 4.00000)
9.26415 5.32944 6.94843 0.00007 -2.64767 0.00823 ( -0.08959 4.00000)
9.26415 8.93442 4.42750 -0.00000 -2.69735 -0.00534 ( -0.08975 4.00000)
9.26415 7.15153 9.48240 -0.00000 -2.69934 -0.00493 ( -0.08975 4.00000)
10.80818 8.00376 1.89353 -0.00021 -2.65979 0.00807 ( -0.08959 4.00000)
10.80818 8.00376 6.94843 0.00005 -2.64753 0.00837 ( -0.08959 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00348 0.15526 0.00284
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 4.8581: real time 4.8646
HAMIL1: cpu time 24.7490: real time 24.7712
LRDIAG: cpu time 7.2540: real time 7.2604
LRDIIS: cpu time 79.5595: real time 79.6062
LRDIAG: cpu time 9.0723: real time 9.0774
--------------------------------------------
LOOP: cpu time 125.4932: real time 125.5801
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 = -23.41741323
---------------------------------------------------
free energy TOTEN = -23.41741323 eV
energy without entropy = -23.41741323
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 4.6252: real time 4.6321
HAMIL1: cpu time 25.7760: real time 25.7918
LRDIAG: cpu time 7.7212: real time 7.7294
LRDIIS: cpu time 68.9243: real time 68.9798
LRDIAG: cpu time 8.4793: real time 8.4862
MIXING: cpu time 0.0692: real time 0.0694
--------------------------------------------
LOOP: cpu time 122.1435: real time 122.2412
Broyden mixing:
rms(total) = 0.70082E+00 rms(broyden)= 0.70042E+00
rms(prec ) = 0.82268E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.00000000
-V(xc)+E(xc) XCENC = -0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -24.13725659
---------------------------------------------------
free energy TOTEN = -24.13725659 eV
energy without entropy = -24.13725659
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 4.9437: real time 4.9529
HAMIL1: cpu time 26.0128: real time 26.0346
LRDIAG: cpu time 7.3838: real time 7.3916
LRDIIS: cpu time 69.2305: real time 69.2850
LRDIAG: cpu time 7.5608: real time 7.5672
MIXING: cpu time 0.0716: real time 0.0718
--------------------------------------------
LOOP: cpu time 121.6392: real time 121.7442
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 = -0.43524458
-V(xc)+E(xc) XCENC = 0.25513198
PAW double counting = 1.95372287 -1.95134959
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.33659670
---------------------------------------------------
free energy TOTEN = -23.51433601 eV
energy without entropy = -23.51433601
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 4.9512: real time 4.9620
HAMIL1: cpu time 26.1461: real time 26.1857
LRDIAG: cpu time 7.8734: real time 7.8824
LRDIIS: cpu time 70.5491: real time 70.6135
LRDIAG: cpu time 7.4269: real time 7.4327
MIXING: cpu time 0.1026: real time 0.1026
--------------------------------------------
LOOP: cpu time 123.4560: real time 123.5919
Broyden mixing:
rms(total) = 0.62751E-01 rms(broyden)= 0.62747E-01
rms(prec ) = 0.71398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1966
1.9964 2.3968
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33653102
-V(xc)+E(xc) XCENC = 1.44161893
PAW double counting = 10.67491758 -10.66029458
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.55199982
---------------------------------------------------
free energy TOTEN = -23.43228890 eV
energy without entropy = -23.43228890
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 5.5881: real time 5.5969
HAMIL1: cpu time 26.6090: real time 26.6333
LRDIAG: cpu time 7.5899: real time 7.5978
LRDIIS: cpu time 70.8101: real time 70.8719
LRDIAG: cpu time 7.9235: real time 7.9241
MIXING: cpu time 0.0995: real time 0.0996
--------------------------------------------
LOOP: cpu time 125.6550: real time 125.7616
Broyden mixing:
rms(total) = 0.92125E-02 rms(broyden)= 0.92104E-02
rms(prec ) = 0.10206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0002
1.4440 2.4396 2.1170
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41222872
-V(xc)+E(xc) XCENC = 1.56752317
PAW double counting = 10.74769014 -10.73094044
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.63723659
---------------------------------------------------
free energy TOTEN = -23.46519245 eV
energy without entropy = -23.46519245
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 4.9387: real time 4.9510
HAMIL1: cpu time 27.5128: real time 27.5346
LRDIAG: cpu time 7.8251: real time 7.8355
LRDIIS: cpu time 73.0364: real time 73.1133
LRDIAG: cpu time 8.2835: real time 8.2914
MIXING: cpu time 0.0716: real time 0.0719
--------------------------------------------
LOOP: cpu time 128.6468: real time 128.7836
Broyden mixing:
rms(total) = 0.37680E-02 rms(broyden)= 0.37672E-02
rms(prec ) = 0.40956E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8936
0.9871 2.4496 2.4496 1.6881
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42214850
-V(xc)+E(xc) XCENC = 1.58151218
PAW double counting = 10.54084643 -10.52410870
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64676062
---------------------------------------------------
free energy TOTEN = -23.47065920 eV
energy without entropy = -23.47065920
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 4.1251: real time 4.1350
HAMIL1: cpu time 25.8013: real time 25.8253
LRDIAG: cpu time 7.6687: real time 7.6776
LRDIIS: cpu time 73.4553: real time 73.5061
LRDIAG: cpu time 6.8408: real time 6.8420
MIXING: cpu time 0.0606: real time 0.0605
--------------------------------------------
LOOP: cpu time 123.7501: real time 123.8462
Broyden mixing:
rms(total) = 0.13164E-02 rms(broyden)= 0.13162E-02
rms(prec ) = 0.15145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8895
2.7822 2.4172 1.9810 0.9694 1.2979
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42530923
-V(xc)+E(xc) XCENC = 1.58617961
PAW double counting = 10.41906271 -10.40238417
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65046911
---------------------------------------------------
free energy TOTEN = -23.47292019 eV
energy without entropy = -23.47292019
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 4.4325: real time 4.4372
HAMIL1: cpu time 25.7284: real time 25.7423
LRDIAG: cpu time 7.1529: real time 7.1556
LRDIIS: cpu time 74.8935: real time 74.9332
LRDIAG: cpu time 7.6337: real time 7.6381
MIXING: cpu time 0.0647: real time 0.0648
--------------------------------------------
LOOP: cpu time 126.4901: real time 126.5814
Broyden mixing:
rms(total) = 0.18962E-03 rms(broyden)= 0.18944E-03
rms(prec ) = 0.21668E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7871
2.8699 2.4546 1.9285 1.3895 1.0401 1.0401
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42969266
-V(xc)+E(xc) XCENC = 1.58953689
PAW double counting = 10.37147557 -10.35482414
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65053115
---------------------------------------------------
free energy TOTEN = -23.47403550 eV
energy without entropy = -23.47403550
----------------------------------------- Iteration 3( 9) ---------------------------------------
POT+DIJ: cpu time 4.6993: real time 4.7025
HAMIL1: cpu time 25.6712: real time 25.6787
LRDIAG: cpu time 7.3806: real time 7.3853
LRDIIS: cpu time 76.9330: real time 76.9772
LRDIAG: cpu time 7.5775: real time 7.5776
MIXING: cpu time 0.0743: real time 0.0743
--------------------------------------------
LOOP: cpu time 129.0054: real time 129.0699
Broyden mixing:
rms(total) = 0.95600E-04 rms(broyden)= 0.95582E-04
rms(prec ) = 0.10366E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8038
2.8542 2.3960 2.2286 1.8516 1.2724 1.0790 0.9450
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42935581
-V(xc)+E(xc) XCENC = 1.58952684
PAW double counting = 10.36744018 -10.35078696
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65094239
---------------------------------------------------
free energy TOTEN = -23.47411814 eV
energy without entropy = -23.47411814
----------------------------------------- Iteration 3( 10) ---------------------------------------
POT+DIJ: cpu time 5.2694: real time 5.2766
HAMIL1: cpu time 26.2251: real time 26.2379
LRDIAG: cpu time 7.4337: real time 7.4379
LRDIIS: cpu time 80.4992: real time 80.5432
LRDIAG: cpu time 7.8866: real time 7.8880
MIXING: cpu time 0.0584: real time 0.0584
--------------------------------------------
LOOP: cpu time 133.7610: real time 133.8335
Broyden mixing:
rms(total) = 0.26820E-04 rms(broyden)= 0.26812E-04
rms(prec ) = 0.31430E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8044
2.9506 2.5497 2.3570 2.0219 1.2887 1.2887 0.9894 0.9894
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42950496
-V(xc)+E(xc) XCENC = 1.58958779
PAW double counting = 10.37040827 -10.35375143
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65086526
---------------------------------------------------
free energy TOTEN = -23.47412559 eV
energy without entropy = -23.47412559
----------------------------------------- Iteration 3( 11) ---------------------------------------
POT+DIJ: cpu time 5.3119: real time 5.3173
HAMIL1: cpu time 25.9840: real time 25.9958
LRDIAG: cpu time 7.5119: real time 7.5160
LRDIIS: cpu time 83.7848: real time 83.8312
LRDIAG: cpu time 7.3358: real time 7.3385
MIXING: cpu time 0.0919: real time 0.0920
--------------------------------------------
LOOP: cpu time 137.3878: real time 137.4613
Broyden mixing:
rms(total) = 0.15125E-04 rms(broyden)= 0.15123E-04
rms(prec ) = 0.18450E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7173
2.9360 2.6537 2.4247 1.9751 1.4048 1.2424 1.0651 0.9763 0.7775
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42942975
-V(xc)+E(xc) XCENC = 1.58957293
PAW double counting = 10.37081352 -10.35415562
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65093424
---------------------------------------------------
free energy TOTEN = -23.47413315 eV
energy without entropy = -23.47413315
----------------------------------------- Iteration 3( 12) ---------------------------------------
POT+DIJ: cpu time 5.0225: real time 5.0292
HAMIL1: cpu time 25.9657: real time 25.9845
LRDIAG: cpu time 7.1491: real time 7.1532
LRDIIS: cpu time 87.7688: real time 87.8194
LRDIAG: cpu time 8.1824: real time 8.1835
MIXING: cpu time 0.0576: real time 0.0577
--------------------------------------------
LOOP: cpu time 140.4645: real time 140.5495
Broyden mixing:
rms(total) = 0.42634E-05 rms(broyden)= 0.42624E-05
rms(prec ) = 0.49109E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7328
2.9736 2.6737 2.4510 2.1186 1.8744 1.3183 0.9861 0.9861 0.9732 0.9732
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42945196
-V(xc)+E(xc) XCENC = 1.58957642
PAW double counting = 10.37103458 -10.35437677
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65091422
---------------------------------------------------
free energy TOTEN = -23.47413196 eV
energy without entropy = -23.47413196
----------------------------------------- Iteration 3( 13) ---------------------------------------
POT+DIJ: cpu time 4.5155: real time 4.5225
HAMIL1: cpu time 25.9023: real time 25.9170
LRDIAG: cpu time 7.8157: real time 7.8206
LRDIIS: cpu time 90.7740: real time 90.8390
LRDIAG: cpu time 7.0565: real time 7.0671
MIXING: cpu time 0.0643: real time 0.0646
--------------------------------------------
LOOP: cpu time 142.2015: real time 142.3072
Broyden mixing:
rms(total) = 0.26568E-05 rms(broyden)= 0.26566E-05
rms(prec ) = 0.33047E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6928
3.0289 2.7415 2.4291 2.2706 1.9314 1.2462 1.2462 1.0204 1.0204 0.9686
0.7168
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42945877
-V(xc)+E(xc) XCENC = 1.58957928
PAW double counting = 10.37117504 -10.35451729
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65091051
---------------------------------------------------
free energy TOTEN = -23.47413225 eV
energy without entropy = -23.47413225
----------------------------------------- Iteration 3( 14) ---------------------------------------
POT+DIJ: cpu time 4.3350: real time 4.3410
HAMIL1: cpu time 25.7322: real time 25.7485
LRDIAG: cpu time 7.7564: real time 7.7594
LRDIIS: cpu time 93.2905: real time 93.3394
LRDIAG: cpu time 6.8000: real time 6.7991
MIXING: cpu time 0.0613: real time 0.0614
--------------------------------------------
LOOP: cpu time 144.3469: real time 144.4187
Broyden mixing:
rms(total) = 0.60912E-06 rms(broyden)= 0.60808E-06
rms(prec ) = 0.67565E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6388
3.0220 2.7674 2.4168 2.2986 1.9508 1.2920 1.2920 1.0480 1.0480 0.9475
0.8385 0.7441
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42945964
-V(xc)+E(xc) XCENC = 1.58957888
PAW double counting = 10.37117976 -10.35452205
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65090919
---------------------------------------------------
free energy TOTEN = -23.47413224 eV
energy without entropy = -23.47413224
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.001 -0.006 46.547
dielectric tensor component 3 : -0.000 -0.001 7.305
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0369: real time 0.0368
FORNL : cpu time 34.0281: real time 34.0010
STRESS: cpu time 70.5023: real time 70.5533
FORCOR: cpu time 0.1364: real time 0.1362
OFIELD: cpu time 0.0121: real time 0.0122
FORLOC: cpu time 0.0419: real time 0.0418
FORNL : cpu time 35.4094: real time 35.3886
STRESS: cpu time 70.2144: real time 70.2690
FORCOR: cpu time 0.1358: real time 0.1358
OFIELD: cpu time 0.0095: real time 0.0095
FORNLD: cpu time 819.1197: real time 820.5303
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
43.48944 0.00041 -0.00087 ( 1.94658 -0.00000 -0.00001)
0.00039 43.47518 0.58767 ( -0.00000 1.94581 0.00011)
-0.00088 0.58774-81.61539 ( -0.00001 0.00011 -3.82815)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.52159 0.00000 -0.00001
0.00000 0.52142 0.00705
-0.00001 0.00705 -0.97886
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.89884 2.52649 0.00002 0.01045 2.62985 ( 0.21286 4.00000)
1.54402 4.46460 7.58139 -0.00004 0.00997 2.62987 ( 0.21286 4.00000)
0.00000 10.68957 10.10826 0.00007 -0.01974 2.90904 ( 0.21281 4.00000)
0.00000 10.68957 5.05336 -0.00004 -0.01969 2.90895 ( 0.21281 4.00000)
0.00000 3.57317 2.52649 0.00001 0.01027 2.62982 ( 0.21286 4.00000)
0.00000 1.79028 7.58139 -0.00001 0.00995 2.62999 ( 0.21286 4.00000)
1.54402 2.66659 10.10826 0.00001 -0.01971 2.90905 ( 0.21281 4.00000)
1.54402 2.66659 5.05336 -0.00002 -0.01969 2.90898 ( 0.21281 4.00000)
1.54402 6.24749 2.52649 -0.00000 0.01036 2.62989 ( 0.21286 4.00000)
1.54402 9.81325 7.58139 -0.00004 0.01002 2.62993 ( 0.21286 4.00000)
0.00000 5.34092 10.10826 0.00001 -0.01973 2.90898 ( 0.21281 4.00000)
0.00000 5.34092 5.05336 -0.00009 -0.01967 2.90896 ( 0.21281 4.00000)
0.00000 8.92182 2.52649 0.00005 0.01035 2.62988 ( 0.21286 4.00000)
0.00000 7.13893 7.58139 0.00004 0.00996 2.62998 ( 0.21286 4.00000)
1.54402 8.01524 10.10826 0.00013 -0.01964 2.90901 ( 0.21281 4.00000)
1.54402 8.01524 5.05336 -0.00009 -0.01967 2.90897 ( 0.21281 4.00000)
4.63208 0.89884 2.52649 0.00005 0.01039 2.62973 ( 0.21286 4.00000)
4.63208 4.46460 7.58139 0.00012 0.01005 2.62993 ( 0.21286 4.00000)
3.08805 10.68957 10.10826 -0.00001 -0.01980 2.90899 ( 0.21281 4.00000)
3.08805 10.68957 5.05336 0.00002 -0.01971 2.90897 ( 0.21281 4.00000)
3.08805 3.57317 2.52649 0.00006 0.01037 2.62989 ( 0.21286 4.00000)
3.08805 1.79028 7.58139 0.00002 0.01001 2.62998 ( 0.21286 4.00000)
4.63208 2.66659 10.10826 0.00002 -0.01973 2.90906 ( 0.21281 4.00000)
4.63208 2.66659 5.05336 -0.00006 -0.01971 2.90901 ( 0.21281 4.00000)
4.63208 6.24749 2.52649 0.00002 0.01034 2.62986 ( 0.21286 4.00000)
4.63208 9.81325 7.58139 0.00013 0.00999 2.62996 ( 0.21286 4.00000)
3.08805 5.34092 10.10826 -0.00002 -0.01975 2.90893 ( 0.21281 4.00000)
3.08805 5.34092 5.05336 0.00002 -0.01973 2.90895 ( 0.21281 4.00000)
3.08805 8.92182 2.52649 0.00003 0.01036 2.62987 ( 0.21286 4.00000)
3.08805 7.13893 7.58139 -0.00004 0.00994 2.62991 ( 0.21286 4.00000)
4.63208 8.01524 10.10826 0.00007 -0.01978 2.90904 ( 0.21281 4.00000)
4.63208 8.01524 5.05336 0.00001 -0.01962 2.90895 ( 0.21281 4.00000)
7.72012 0.89884 2.52649 -0.00004 0.01033 2.62979 ( 0.21286 4.00000)
7.72012 4.46460 7.58139 0.00002 0.01005 2.63004 ( 0.21286 4.00000)
6.17610 10.68957 10.10826 0.00003 -0.01974 2.90897 ( 0.21281 4.00000)
6.17610 10.68957 5.05336 0.00005 -0.01985 2.90902 ( 0.21281 4.00000)
6.17610 3.57317 2.52649 0.00000 0.01039 2.62996 ( 0.21286 4.00000)
6.17610 1.79028 7.58139 -0.00001 0.00997 2.62992 ( 0.21286 4.00000)
7.72012 2.66659 10.10826 0.00006 -0.01969 2.90903 ( 0.21281 4.00000)
7.72012 2.66659 5.05336 -0.00003 -0.01972 2.90900 ( 0.21281 4.00000)
7.72012 6.24749 2.52649 0.00002 0.01035 2.62989 ( 0.21286 4.00000)
7.72012 9.81325 7.58139 0.00003 0.00994 2.63002 ( 0.21286 4.00000)
6.17610 5.34092 10.10826 -0.00003 -0.01970 2.90896 ( 0.21281 4.00000)
6.17610 5.34092 5.05336 0.00014 -0.01974 2.90898 ( 0.21281 4.00000)
6.17610 8.92182 2.52649 0.00007 0.01041 2.62987 ( 0.21286 4.00000)
6.17610 7.13893 7.58139 -0.00004 0.00994 2.62993 ( 0.21286 4.00000)
7.72012 8.01524 10.10826 0.00001 -0.01979 2.90901 ( 0.21281 4.00000)
7.72012 8.01524 5.05336 -0.00006 -0.01972 2.90903 ( 0.21281 4.00000)
10.80818 0.89884 2.52649 0.00004 0.01035 2.62983 ( 0.21286 4.00000)
10.80818 4.46460 7.58139 -0.00010 0.00997 2.62987 ( 0.21286 4.00000)
9.26415 10.68957 10.10826 -0.00002 -0.01974 2.90898 ( 0.21281 4.00000)
9.26415 10.68957 5.05336 -0.00000 -0.01979 2.90900 ( 0.21281 4.00000)
9.26415 3.57317 2.52649 0.00001 0.01032 2.62986 ( 0.21286 4.00000)
9.26415 1.79028 7.58139 -0.00001 0.01001 2.62990 ( 0.21286 4.00000)
10.80818 2.66659 10.10826 0.00006 -0.01972 2.90900 ( 0.21281 4.00000)
10.80818 2.66659 5.05336 0.00000 -0.01975 2.90897 ( 0.21281 4.00000)
10.80818 6.24749 2.52649 0.00001 0.01030 2.62995 ( 0.21286 4.00000)
10.80818 9.81325 7.58139 -0.00002 0.00998 2.63002 ( 0.21286 4.00000)
9.26415 5.34092 10.10826 -0.00007 -0.01973 2.90904 ( 0.21281 4.00000)
9.26415 5.34092 5.05336 -0.00000 -0.01966 2.90908 ( 0.21281 4.00000)
9.26415 8.92182 2.52649 0.00006 0.01032 2.62986 ( 0.21286 4.00000)
9.26415 7.13893 7.58139 -0.00002 0.00995 2.62986 ( 0.21286 4.00000)
10.80818 8.01524 10.10826 0.00001 -0.01973 2.90898 ( 0.21281 4.00000)
10.80818 8.01524 5.05336 -0.00008 -0.01971 2.90896 ( 0.21281 4.00000)
1.54402 0.91144 4.42750 0.00004 0.00223 -2.73242 ( -0.08975 4.00000)
1.54402 4.47721 9.48240 0.00000 0.00194 -2.73227 ( -0.08975 4.00000)
0.00000 10.67809 1.89353 0.00006 0.00768 -2.80310 ( -0.08959 4.00000)
0.00000 10.67808 6.94843 0.00008 0.00780 -2.80297 ( -0.08959 4.00000)
0.00000 3.58577 4.42750 0.00001 0.00213 -2.73258 ( -0.08975 4.00000)
0.00000 1.80288 9.48240 0.00007 0.00194 -2.73232 ( -0.08975 4.00000)
1.54402 2.65511 1.89353 -0.00005 0.00767 -2.80315 ( -0.08959 4.00000)
1.54402 2.65511 6.94843 0.00011 0.00776 -2.80290 ( -0.08959 4.00000)
1.54402 6.26009 4.42750 -0.00009 0.00209 -2.73264 ( -0.08975 4.00000)
1.54402 9.82586 9.48240 0.00011 0.00188 -2.73225 ( -0.08975 4.00000)
0.00000 5.32944 1.89353 -0.00013 0.00766 -2.80316 ( -0.08959 4.00000)
0.00000 5.32944 6.94843 0.00005 0.00783 -2.80315 ( -0.08959 4.00000)
0.00000 8.93442 4.42750 0.00017 0.00210 -2.73249 ( -0.08975 4.00000)
0.00000 7.15153 9.48240 0.00008 0.00182 -2.73244 ( -0.08975 4.00000)
1.54402 8.00376 1.89353 0.00013 0.00763 -2.80311 ( -0.08959 4.00000)
1.54402 8.00376 6.94843 0.00002 0.00768 -2.80312 ( -0.08959 4.00000)
4.63208 0.91144 4.42750 0.00002 0.00221 -2.73238 ( -0.08975 4.00000)
4.63208 4.47721 9.48240 0.00005 0.00202 -2.73243 ( -0.08975 4.00000)
3.08805 10.67809 1.89353 0.00017 0.00745 -2.80314 ( -0.08959 4.00000)
3.08805 10.67808 6.94843 0.00004 0.00777 -2.80289 ( -0.08959 4.00000)
3.08805 3.58577 4.42750 0.00017 0.00212 -2.73248 ( -0.08975 4.00000)
3.08805 1.80288 9.48240 0.00007 0.00203 -2.73220 ( -0.08975 4.00000)
4.63208 2.65511 1.89353 0.00010 0.00777 -2.80297 ( -0.08959 4.00000)
4.63208 2.65511 6.94843 -0.00001 0.00774 -2.80308 ( -0.08959 4.00000)
4.63208 6.26009 4.42750 -0.00001 0.00200 -2.73256 ( -0.08975 4.00000)
4.63208 9.82586 9.48240 0.00012 0.00196 -2.73244 ( -0.08975 4.00000)
3.08805 5.32944 1.89353 0.00015 0.00746 -2.80298 ( -0.08959 4.00000)
3.08805 5.32944 6.94843 -0.00006 0.00782 -2.80306 ( -0.08959 4.00000)
3.08805 8.93442 4.42750 0.00016 0.00216 -2.73264 ( -0.08975 4.00000)
3.08805 7.15153 9.48240 -0.00007 0.00189 -2.73245 ( -0.08975 4.00000)
4.63208 8.00376 1.89353 -0.00004 0.00751 -2.80322 ( -0.08959 4.00000)
4.63208 8.00376 6.94843 0.00008 0.00779 -2.80324 ( -0.08959 4.00000)
7.72012 0.91144 4.42750 0.00004 0.00223 -2.73235 ( -0.08975 4.00000)
7.72012 4.47721 9.48240 0.00023 0.00186 -2.73245 ( -0.08975 4.00000)
6.17610 10.67809 1.89353 0.00024 0.00748 -2.80306 ( -0.08959 4.00000)
6.17610 10.67808 6.94843 -0.00007 0.00766 -2.80292 ( -0.08959 4.00000)
6.17610 3.58577 4.42750 0.00020 0.00214 -2.73241 ( -0.08975 4.00000)
6.17610 1.80288 9.48240 -0.00012 0.00187 -2.73230 ( -0.08975 4.00000)
7.72012 2.65511 1.89353 0.00009 0.00767 -2.80305 ( -0.08959 4.00000)
7.72012 2.65511 6.94843 0.00018 0.00769 -2.80297 ( -0.08959 4.00000)
7.72012 6.26009 4.42750 -0.00002 0.00206 -2.73232 ( -0.08975 4.00000)
7.72012 9.82586 9.48240 0.00011 0.00188 -2.73246 ( -0.08975 4.00000)
6.17610 5.32944 1.89353 0.00015 0.00758 -2.80310 ( -0.08959 4.00000)
6.17610 5.32944 6.94843 0.00002 0.00765 -2.80276 ( -0.08959 4.00000)
6.17610 8.93442 4.42750 0.00004 0.00215 -2.73252 ( -0.08975 4.00000)
6.17610 7.15153 9.48240 -0.00013 0.00191 -2.73244 ( -0.08975 4.00000)
7.72012 8.00376 1.89353 0.00005 0.00750 -2.80298 ( -0.08959 4.00000)
7.72012 8.00376 6.94843 0.00005 0.00772 -2.80311 ( -0.08959 4.00000)
10.80818 0.91144 4.42750 0.00019 0.00206 -2.73239 ( -0.08975 4.00000)
10.80818 4.47721 9.48240 0.00007 0.00180 -2.73252 ( -0.08975 4.00000)
9.26415 10.67809 1.89353 0.00001 0.00755 -2.80318 ( -0.08959 4.00000)
9.26415 10.67808 6.94843 0.00001 0.00760 -2.80302 ( -0.08959 4.00000)
9.26415 3.58577 4.42750 0.00008 0.00197 -2.73248 ( -0.08975 4.00000)
9.26415 1.80288 9.48240 -0.00002 0.00178 -2.73246 ( -0.08975 4.00000)
10.80818 2.65511 1.89353 0.00008 0.00769 -2.80318 ( -0.08959 4.00000)
10.80818 2.65511 6.94843 0.00016 0.00764 -2.80311 ( -0.08959 4.00000)
10.80818 6.26009 4.42750 0.00002 0.00208 -2.73234 ( -0.08975 4.00000)
10.80818 9.82586 9.48240 0.00011 0.00181 -2.73237 ( -0.08975 4.00000)
9.26415 5.32944 1.89353 0.00004 0.00764 -2.80300 ( -0.08959 4.00000)
9.26415 5.32944 6.94843 0.00001 0.00775 -2.80311 ( -0.08959 4.00000)
9.26415 8.93442 4.42750 0.00024 0.00204 -2.73242 ( -0.08975 4.00000)
9.26415 7.15153 9.48240 0.00004 0.00189 -2.73246 ( -0.08975 4.00000)
10.80818 8.00376 1.89353 0.00001 0.00762 -2.80304 ( -0.08959 4.00000)
10.80818 8.00376 6.94843 0.00012 0.00775 -2.80300 ( -0.08959 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00439 0.00350 0.10924
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.008862 0.000049 -0.000088
0.000048 7.011172 -0.000860
-0.000078 -0.000845 7.305162
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.008862 0.000049 -0.000088
0.000048 7.011172 -0.000860
-0.000078 -0.000845 7.305162
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00023 -0.00149 0.00128 -0.29904 -0.00022 48.57897
y 0.19516 -0.40059 0.17048 0.00100 48.67674 0.00060
z 43.48944 43.47518 -81.61539 0.00039 0.58774 -0.00087
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00000 -0.00002 0.00002 -0.00359 -0.00000 0.58264
y 0.00234 -0.00480 0.00204 0.00001 0.58381 0.00001
z 0.52159 0.52142 -0.97886 0.00000 0.00705 -0.00001
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 2.66808 0.00002 0.00004
2 0.00000 2.67618 -0.01233
3 -0.00001 0.01042 2.62900
ion 2
1 2.67343 -0.00011 -0.00004
2 0.00005 2.67063 -0.01192
3 -0.00007 0.00995 2.62902
ion 3
1 2.68172 0.00005 -0.00010
2 -0.00004 2.67763 0.00919
3 0.00003 -0.01977 2.90818
ion 4
1 2.67487 0.00000 0.00003
2 0.00001 2.68454 0.00926
3 -0.00007 -0.01972 2.90810
ion 5
1 2.66799 0.00004 -0.00001
2 0.00004 2.67614 -0.01240
3 -0.00002 0.01025 2.62897
ion 6
1 2.67349 -0.00000 -0.00011
2 0.00009 2.67062 -0.01194
3 -0.00004 0.00993 2.62913
ion 7
1 2.68175 -0.00001 -0.00005
2 -0.00001 2.67767 0.00912
3 -0.00002 -0.01974 2.90819
ion 8
1 2.67490 -0.00000 -0.00004
2 0.00006 2.68451 0.00918
3 -0.00006 -0.01972 2.90813
ion 9
1 2.66806 0.00005 -0.00006
2 0.00001 2.67613 -0.01236
3 -0.00004 0.01033 2.62903
ion 10
1 2.67349 -0.00005 -0.00009
2 -0.00002 2.67060 -0.01200
3 -0.00008 0.00999 2.62907
ion 11
1 2.68171 0.00007 -0.00006
2 -0.00003 2.67766 0.00913
3 -0.00003 -0.01976 2.90813
ion 12
1 2.67485 -0.00003 -0.00003
2 0.00004 2.68450 0.00923
3 -0.00012 -0.01970 2.90810
ion 13
1 2.66811 0.00004 0.00006
2 0.00005 2.67606 -0.01239
3 0.00001 0.01032 2.62903
ion 14
1 2.67350 0.00002 -0.00005
2 0.00007 2.67056 -0.01192
3 0.00001 0.00993 2.62913
ion 15
1 2.68172 0.00002 -0.00011
2 0.00004 2.67753 0.00912
3 0.00010 -0.01967 2.90816
ion 16
1 2.67480 0.00004 -0.00006
2 0.00005 2.68449 0.00915
3 -0.00012 -0.01970 2.90812
ion 17
1 2.66812 -0.00001 -0.00002
2 -0.00005 2.67611 -0.01237
3 0.00001 0.01036 2.62887
ion 18
1 2.67347 -0.00011 -0.00004
2 -0.00007 2.67065 -0.01192
3 0.00009 0.01002 2.62908
ion 19
1 2.68175 0.00005 0.00002
2 0.00006 2.67762 0.00918
3 -0.00005 -0.01983 2.90813
ion 20
1 2.67482 -0.00004 0.00009
2 0.00002 2.68451 0.00919
3 -0.00001 -0.01974 2.90812
ion 21
1 2.66796 -0.00003 0.00008
2 0.00003 2.67614 -0.01244
3 0.00002 0.01034 2.62904
ion 22
1 2.67342 0.00001 -0.00003
2 0.00003 2.67065 -0.01191
3 -0.00001 0.00998 2.62913
ion 23
1 2.68174 -0.00001 -0.00007
2 -0.00001 2.67767 0.00909
3 -0.00002 -0.01976 2.90821
ion 24
1 2.67480 0.00005 0.00001
2 0.00001 2.68450 0.00916
3 -0.00009 -0.01974 2.90816
ion 25
1 2.66806 -0.00005 0.00004
2 -0.00006 2.67609 -0.01241
3 -0.00002 0.01031 2.62901
ion 26
1 2.67348 -0.00003 -0.00005
2 0.00000 2.67056 -0.01197
3 0.00009 0.00997 2.62911
ion 27
1 2.68173 0.00008 -0.00003
2 0.00005 2.67762 0.00911
3 -0.00005 -0.01978 2.90808
ion 28
1 2.67485 0.00002 -0.00004
2 0.00001 2.68448 0.00926
3 -0.00001 -0.01975 2.90810
ion 29
1 2.66807 0.00005 0.00004
2 0.00001 2.67609 -0.01237
3 -0.00000 0.01033 2.62902
ion 30
1 2.67343 0.00012 -0.00008
2 0.00003 2.67059 -0.01193
3 -0.00007 0.00991 2.62906
ion 31
1 2.68173 0.00002 -0.00003
2 -0.00003 2.67762 0.00912
3 0.00004 -0.01980 2.90818
ion 32
1 2.67476 -0.00002 -0.00008
2 -0.00002 2.68452 0.00917
3 -0.00002 -0.01964 2.90810
ion 33
1 2.66806 -0.00002 -0.00007
2 0.00003 2.67613 -0.01247
3 -0.00007 0.01030 2.62893
ion 34
1 2.67341 0.00004 -0.00003
2 -0.00003 2.67061 -0.01194
3 -0.00001 0.01002 2.62919
ion 35
1 2.68172 0.00003 -0.00003
2 0.00004 2.67764 0.00914
3 -0.00000 -0.01977 2.90812
ion 36
1 2.67486 -0.00005 -0.00001
2 -0.00001 2.68447 0.00915
3 0.00001 -0.01988 2.90817
ion 37
1 2.66797 -0.00001 0.00012
2 0.00000 2.67618 -0.01240
3 -0.00003 0.01037 2.62910
ion 38
1 2.67347 -0.00001 -0.00007
2 0.00001 2.67062 -0.01197
3 -0.00004 0.00995 2.62906
ion 39
1 2.68170 -0.00000 -0.00003
2 0.00003 2.67773 0.00911
3 0.00003 -0.01972 2.90817
ion 40
1 2.67481 0.00001 0.00001
2 -0.00005 2.68447 0.00916
3 -0.00006 -0.01975 2.90814
ion 41
1 2.66806 -0.00005 0.00001
2 -0.00001 2.67607 -0.01250
3 -0.00002 0.01032 2.62903
ion 42
1 2.67341 0.00003 -0.00007
2 -0.00002 2.67061 -0.01205
3 -0.00001 0.00991 2.62917
ion 43
1 2.68172 0.00006 -0.00002
2 0.00010 2.67758 0.00910
3 -0.00007 -0.01973 2.90811
ion 44
1 2.67481 0.00001 -0.00008
2 0.00003 2.68447 0.00916
3 0.00011 -0.01977 2.90813
ion 45
1 2.66803 0.00009 0.00005
2 0.00003 2.67614 -0.01234
3 0.00003 0.01039 2.62902
ion 46
1 2.67339 0.00004 -0.00007
2 0.00003 2.67060 -0.01198
3 -0.00008 0.00991 2.62907
ion 47
1 2.68178 0.00002 -0.00005
2 0.00001 2.67763 0.00911
3 -0.00002 -0.01981 2.90816
ion 48
1 2.67481 0.00000 -0.00001
2 -0.00004 2.68455 0.00926
3 -0.00010 -0.01975 2.90817
ion 49
1 2.66803 0.00001 0.00003
2 0.00004 2.67613 -0.01241
3 0.00001 0.01032 2.62898
ion 50
1 2.67339 0.00001 -0.00007
2 0.00001 2.67063 -0.01197
3 -0.00013 0.00994 2.62902
ion 51
1 2.68170 0.00004 -0.00003
2 -0.00000 2.67766 0.00914
3 -0.00006 -0.01976 2.90812
ion 52
1 2.67489 0.00004 -0.00008
2 0.00001 2.68449 0.00918
3 -0.00004 -0.01981 2.90814
ion 53
1 2.66801 0.00009 0.00001
2 -0.00003 2.67620 -0.01244
3 -0.00002 0.01030 2.62901
ion 54
1 2.67349 -0.00006 -0.00004
2 0.00002 2.67052 -0.01196
3 -0.00004 0.00999 2.62905
ion 55
1 2.68170 0.00000 -0.00006
2 0.00000 2.67774 0.00912
3 0.00002 -0.01974 2.90815
ion 56
1 2.67482 0.00000 -0.00005
2 0.00003 2.68451 0.00920
3 -0.00003 -0.01978 2.90812
ion 57
1 2.66804 0.00002 -0.00001
2 0.00002 2.67611 -0.01243
3 -0.00003 0.01027 2.62909
ion 58
1 2.67343 -0.00002 0.00005
2 -0.00001 2.67065 -0.01200
3 -0.00005 0.00995 2.62916
ion 59
1 2.68169 0.00002 -0.00005
2 0.00004 2.67763 0.00910
3 -0.00010 -0.01976 2.90818
ion 60
1 2.67478 0.00003 0.00001
2 0.00005 2.68451 0.00921
3 -0.00003 -0.01968 2.90823
ion 61
1 2.66812 0.00009 0.00003
2 0.00001 2.67614 -0.01236
3 0.00003 0.01030 2.62901
ion 62
1 2.67349 -0.00004 -0.00008
2 0.00002 2.67058 -0.01192
3 -0.00006 0.00992 2.62901
ion 63
1 2.68178 0.00004 -0.00002
2 0.00004 2.67761 0.00914
3 -0.00003 -0.01976 2.90813
ion 64
1 2.67480 0.00004 0.00001
2 0.00005 2.68454 0.00916
3 -0.00011 -0.01973 2.90811
ion 65
1 -2.69804 0.00012 0.00021
2 0.00003 -2.69864 -0.00535
3 0.00000 0.00220 -2.73327
ion 66
1 -2.69605 -0.00003 -0.00006
2 0.00003 -2.70042 -0.00488
3 -0.00003 0.00192 -2.73313
ion 67
1 -2.64588 -0.00006 0.00012
2 -0.00016 -2.66104 0.00811
3 0.00003 0.00766 -2.80396
ion 68
1 -2.65828 0.00014 0.00002
2 0.00002 -2.64889 0.00810
3 0.00004 0.00777 -2.80382
ion 69
1 -2.69807 0.00001 -0.00003
2 0.00009 -2.69863 -0.00542
3 -0.00003 0.00210 -2.73343
ion 70
1 -2.69590 -0.00003 0.00010
2 0.00009 -2.70039 -0.00493
3 0.00003 0.00192 -2.73317
ion 71
1 -2.64573 -0.00011 0.00011
2 -0.00017 -2.66099 0.00814
3 -0.00009 0.00764 -2.80401
ion 72
1 -2.65816 0.00003 0.00007
2 -0.00006 -2.64884 0.00830
3 0.00007 0.00773 -2.80375
ion 73
1 -2.69798 0.00004 0.00001
2 0.00003 -2.69855 -0.00539
3 -0.00013 0.00206 -2.73350
ion 74
1 -2.69600 -0.00011 -0.00002
2 0.00004 -2.70050 -0.00502
3 0.00007 0.00186 -2.73311
ion 75
1 -2.64583 -0.00015 -0.00005
2 -0.00013 -2.66109 0.00811
3 -0.00016 0.00763 -2.80401
ion 76
1 -2.65825 0.00004 -0.00010
2 -0.00011 -2.64878 0.00810
3 0.00002 0.00780 -2.80401
ion 77
1 -2.69789 -0.00006 0.00014
2 0.00005 -2.69871 -0.00541
3 0.00014 0.00207 -2.73335
ion 78
1 -2.69598 -0.00002 0.00001
2 -0.00003 -2.70051 -0.00477
3 0.00005 0.00179 -2.73330
ion 79
1 -2.64589 -0.00013 -0.00002
2 -0.00015 -2.66093 0.00811
3 0.00009 0.00761 -2.80396
ion 80
1 -2.65819 0.00003 0.00006
2 -0.00005 -2.64891 0.00830
3 -0.00001 0.00765 -2.80397
ion 81
1 -2.69794 0.00004 0.00007
2 0.00001 -2.69866 -0.00540
3 -0.00001 0.00218 -2.73323
ion 82
1 -2.69599 0.00003 -0.00008
2 0.00000 -2.70038 -0.00495
3 0.00002 0.00199 -2.73328
ion 83
1 -2.64582 -0.00016 -0.00005
2 -0.00002 -2.66105 0.00815
3 0.00014 0.00743 -2.80399
ion 84
1 -2.65834 -0.00004 -0.00001
2 0.00011 -2.64884 0.00815
3 0.00001 0.00775 -2.80374
ion 85
1 -2.69807 -0.00003 0.00005
2 0.00007 -2.69866 -0.00534
3 0.00014 0.00210 -2.73333
ion 86
1 -2.69594 -0.00000 0.00012
2 0.00009 -2.70030 -0.00487
3 0.00004 0.00200 -2.73305
ion 87
1 -2.64562 -0.00014 0.00019
2 -0.00020 -2.66099 0.00822
3 0.00006 0.00774 -2.80383
ion 88
1 -2.65827 0.00009 0.00001
2 -0.00006 -2.64891 0.00815
3 -0.00004 0.00771 -2.80393
ion 89
1 -2.69795 0.00005 0.00010
2 0.00005 -2.69860 -0.00542
3 -0.00005 0.00197 -2.73342
ion 90
1 -2.69594 0.00001 0.00001
2 -0.00002 -2.70046 -0.00498
3 0.00009 0.00193 -2.73329
ion 91
1 -2.64592 -0.00004 -0.00005
2 -0.00002 -2.66094 0.00818
3 0.00012 0.00743 -2.80384
ion 92
1 -2.65826 -0.00006 -0.00007
2 0.00008 -2.64886 0.00813
3 -0.00009 0.00779 -2.80392
ion 93
1 -2.69803 -0.00001 0.00002
2 0.00014 -2.69862 -0.00539
3 0.00013 0.00213 -2.73350
ion 94
1 -2.69600 0.00006 0.00004
2 -0.00006 -2.70038 -0.00493
3 -0.00011 0.00186 -2.73330
ion 95
1 -2.64583 -0.00009 0.00011
2 -0.00013 -2.66094 0.00807
3 -0.00008 0.00748 -2.80407
ion 96
1 -2.65819 0.00013 -0.00009
2 -0.00011 -2.64888 0.00818
3 0.00005 0.00776 -2.80410
ion 97
1 -2.69800 0.00007 0.00011
2 0.00008 -2.69854 -0.00532
3 0.00001 0.00220 -2.73321
ion 98
1 -2.69589 0.00005 0.00004
2 -0.00006 -2.70031 -0.00472
3 0.00020 0.00184 -2.73330
ion 99
1 -2.64584 -0.00013 -0.00006
2 0.00001 -2.66094 0.00810
3 0.00021 0.00746 -2.80391
ion 100
1 -2.65826 -0.00006 0.00011
2 0.00017 -2.64891 0.00817
3 -0.00010 0.00764 -2.80377
ion 101
1 -2.69800 0.00011 0.00008
2 0.00001 -2.69866 -0.00543
3 0.00016 0.00212 -2.73326
ion 102
1 -2.69594 -0.00003 -0.00000
2 0.00003 -2.70036 -0.00493
3 -0.00015 0.00184 -2.73315
ion 103
1 -2.64575 -0.00020 0.00008
2 -0.00008 -2.66103 0.00814
3 0.00006 0.00764 -2.80391
ion 104
1 -2.65833 0.00005 -0.00006
2 -0.00009 -2.64887 0.00812
3 0.00014 0.00766 -2.80382
ion 105
1 -2.69803 -0.00001 0.00014
2 0.00000 -2.69862 -0.00529
3 -0.00006 0.00203 -2.73317
ion 106
1 -2.69590 0.00009 -0.00002
2 -0.00003 -2.70039 -0.00490
3 0.00007 0.00185 -2.73332
ion 107
1 -2.64587 -0.00005 0.00012
2 0.00001 -2.66095 0.00805
3 0.00011 0.00755 -2.80395
ion 108
1 -2.65825 -0.00009 0.00021
2 0.00016 -2.64885 0.00825
3 -0.00001 0.00762 -2.80361
ion 109
1 -2.69806 0.00009 -0.00006
2 0.00002 -2.69853 -0.00539
3 0.00001 0.00213 -2.73337
ion 110
1 -2.69608 0.00004 0.00012
2 0.00002 -2.70040 -0.00491
3 -0.00017 0.00188 -2.73330
ion 111
1 -2.64580 -0.00003 0.00009
2 -0.00015 -2.66095 0.00813
3 0.00001 0.00747 -2.80383
ion 112
1 -2.65825 0.00010 -0.00017
2 -0.00008 -2.64888 0.00811
3 0.00001 0.00769 -2.80396
ion 113
1 -2.69813 0.00007 -0.00004
2 -0.00006 -2.69866 -0.00539
3 0.00015 0.00203 -2.73325
ion 114
1 -2.69600 0.00007 -0.00005
2 -0.00000 -2.70038 -0.00478
3 0.00003 0.00177 -2.73337
ion 115
1 -2.64595 -0.00017 0.00003
2 -0.00016 -2.66099 0.00812
3 -0.00003 0.00752 -2.80403
ion 116
1 -2.65814 0.00005 0.00004
2 0.00005 -2.64885 0.00818
3 -0.00002 0.00758 -2.80387
ion 117
1 -2.69801 0.00004 0.00002
2 0.00004 -2.69854 -0.00544
3 0.00005 0.00194 -2.73333
ion 118
1 -2.69589 -0.00003 0.00002
2 0.00001 -2.70038 -0.00491
3 -0.00005 0.00176 -2.73331
ion 119
1 -2.64586 -0.00008 0.00003
2 -0.00012 -2.66104 0.00810
3 0.00005 0.00766 -2.80403
ion 120
1 -2.65823 0.00001 -0.00003
2 0.00002 -2.64894 0.00821
3 0.00012 0.00761 -2.80396
ion 121
1 -2.69805 0.00006 -0.00015
2 -0.00003 -2.69856 -0.00536
3 -0.00002 0.00206 -2.73320
ion 122
1 -2.69601 -0.00010 0.00011
2 -0.00001 -2.70040 -0.00478
3 0.00007 0.00179 -2.73323
ion 123
1 -2.64586 -0.00019 -0.00004
2 -0.00015 -2.66103 0.00814
3 0.00001 0.00762 -2.80385
ion 124
1 -2.65820 0.00008 0.00004
2 0.00010 -2.64888 0.00821
3 -0.00003 0.00772 -2.80397
ion 125
1 -2.69789 0.00007 -0.00003
2 0.00003 -2.69857 -0.00536
3 0.00021 0.00202 -2.73327
ion 126
1 -2.69607 -0.00008 -0.00004
2 0.00003 -2.70055 -0.00495
3 0.00001 0.00186 -2.73331
ion 127
1 -2.64584 -0.00010 0.00001
2 -0.00018 -2.66101 0.00804
3 -0.00002 0.00759 -2.80389
ion 128
1 -2.65824 -0.00000 -0.00004
2 0.00008 -2.64874 0.00835
3 0.00009 0.00772 -2.80385
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 21440.2677: real time 21463.3891
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): 21497.316
User time (sec): 21206.060
System time (sec): 291.256
Elapsed time (sec): 21520.513
Maximum memory used (kb): 11745024.
Average memory used (kb): N/A
Minor page faults: 24422514
Major page faults: 0
Voluntary context switches: 415011
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