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ufo/test/raman-extract/0/311/+/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 22:01:20
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 0.124 0.083 0.250- 67 1.87 71 1.89 65 1.90 83 1.92 5 3.09 21 3.09 13 3.09 17 3.09
49 3.09 29 3.09 4 3.09 8 3.09 20 3.09 3 3.09 7 3.09 19 3.09
2 0.124 0.417 0.750- 76 1.87 72 1.89 66 1.90 92 1.92 6 3.09 14 3.09 22 3.09 30 3.09
18 3.09 50 3.09 11 3.09 7 3.09 27 3.09 12 3.09 8 3.09 28 3.09
3 0.999 0.000 1.000- 122 1.87 70 1.89 67 1.90 74 1.91 55 3.09 63 3.09 51 3.09 15 3.09
7 3.09 19 3.09 10 3.09 6 3.09 58 3.09 1 3.09 13 3.09 49 3.09
4 0.999 0.000 0.500- 113 1.87 77 1.89 68 1.90 65 1.91 56 3.09 64 3.09 52 3.09 8 3.09
16 3.09 20 3.09 1 3.09 13 3.09 49 3.09 10 3.09 6 3.09 58 3.09
5 0.999 0.333 0.250- 119 1.87 75 1.89 69 1.90 71 1.92 1 3.09 49 3.09 9 3.09 57 3.09
21 3.09 53 3.09 56 3.09 12 3.09 8 3.09 55 3.09 11 3.09 7 3.09
6 0.999 0.167 0.750- 120 1.87 68 1.89 70 1.90 72 1.92 2 3.09 10 3.09 50 3.09 58 3.09
22 3.09 54 3.09 55 3.09 3 3.09 7 3.09 56 3.09 4 3.09 8 3.09
7 0.124 0.250 1.000- 70 1.87 66 1.89 71 1.90 86 1.91 19 3.09 27 3.09 3 3.09 11 3.09
23 3.09 55 3.09 22 3.09 2 3.09 6 3.09 21 3.09 1 3.09 5 3.09
8 0.124 0.250 0.500- 69 1.87 65 1.89 72 1.90 85 1.91 20 3.09 28 3.09 4 3.09 12 3.09
24 3.09 56 3.09 21 3.09 1 3.09 5 3.09 22 3.09 2 3.09 6 3.09
9 0.124 0.583 0.250- 75 1.87 79 1.89 73 1.90 91 1.92 5 3.09 13 3.09 21 3.09 29 3.09
25 3.09 57 3.09 12 3.09 16 3.09 28 3.09 11 3.09 15 3.09 27 3.09
10 0.124 0.917 0.750- 68 1.87 80 1.89 74 1.90 84 1.92 6 3.09 14 3.09 22 3.09 30 3.09
26 3.09 58 3.09 3 3.09 15 3.09 19 3.09 4 3.09 16 3.09 20 3.09
11 0.999 0.500 1.000- 114 1.87 78 1.89 75 1.90 66 1.91 55 3.09 63 3.09 59 3.09 15 3.09
7 3.09 27 3.09 2 3.09 14 3.09 50 3.09 9 3.09 5 3.09 57 3.09
12 0.999 0.500 0.500- 121 1.87 69 1.89 76 1.90 73 1.91 56 3.09 64 3.09 60 3.09 16 3.09
8 3.09 28 3.09 9 3.09 5 3.09 57 3.09 2 3.09 14 3.09 50 3.09
13 0.999 0.833 0.250- 127 1.87 67 1.89 77 1.90 79 1.92 9 3.09 57 3.09 29 3.09 1 3.09
49 3.09 61 3.09 64 3.09 4 3.09 16 3.09 63 3.09 3 3.09 15 3.09
14 0.999 0.667 0.750- 128 1.87 76 1.89 78 1.90 80 1.92 2 3.09 10 3.09 50 3.09 58 3.09
30 3.09 62 3.09 63 3.09 11 3.09 15 3.09 64 3.09 12 3.09 16 3.09
15 0.124 0.750 1.000- 78 1.87 74 1.89 79 1.90 94 1.91 19 3.09 27 3.09 3 3.09 11 3.09
31 3.09 63 3.09 30 3.09 10 3.09 14 3.09 29 3.09 9 3.09 13 3.09
16 0.124 0.750 0.500- 77 1.87 73 1.89 80 1.90 93 1.91 28 3.09 20 3.09 12 3.09 4 3.09
32 3.09 64 3.09 29 3.09 9 3.09 13 3.09 30 3.09 10 3.09 14 3.09
17 0.374 0.083 0.250- 83 1.87 87 1.89 81 1.90 99 1.92 21 3.09 37 3.09 33 3.09 1 3.09
29 3.09 45 3.09 20 3.09 24 3.09 36 3.09 19 3.09 23 3.09 35 3.09
18 0.374 0.417 0.750- 92 1.87 88 1.89 82 1.90 108 1.92 22 3.09 30 3.09 38 3.09 46 3.09
2 3.09 34 3.09 27 3.09 23 3.09 43 3.09 28 3.09 24 3.09 44 3.09
19 0.249 0.000 1.000- 74 1.87 86 1.89 83 1.90 90 1.91 7 3.09 15 3.09 23 3.09 31 3.09
35 3.09 3 3.09 26 3.09 22 3.09 10 3.09 17 3.09 29 3.09 1 3.09
20 0.249 0.000 0.500- 65 1.87 93 1.89 84 1.90 81 1.91 8 3.09 24 3.09 16 3.09 32 3.09
36 3.09 4 3.09 17 3.09 29 3.09 1 3.09 26 3.09 22 3.09 10 3.09
21 0.249 0.333 0.250- 71 1.87 91 1.89 85 1.90 87 1.92 1 3.09 17 3.09 9 3.09 25 3.09
5 3.09 37 3.09 8 3.09 28 3.09 24 3.09 7 3.09 27 3.09 23 3.09
22 0.249 0.167 0.750- 72 1.87 84 1.89 86 1.90 88 1.92 2 3.09 10 3.09 18 3.09 26 3.09
6 3.09 38 3.09 7 3.09 19 3.09 23 3.09 8 3.09 20 3.09 24 3.09
23 0.374 0.250 1.000- 86 1.87 82 1.89 87 1.90 102 1.91 19 3.09 27 3.09 35 3.09 43 3.09
39 3.09 7 3.09 38 3.09 18 3.09 22 3.09 37 3.09 17 3.09 21 3.09
24 0.374 0.250 0.500- 85 1.87 81 1.89 88 1.90 101 1.91 20 3.09 36 3.09 28 3.09 44 3.09
40 3.09 8 3.09 37 3.09 17 3.09 21 3.09 38 3.09 18 3.09 22 3.09
25 0.374 0.583 0.250- 91 1.87 95 1.89 89 1.90 107 1.92 21 3.09 29 3.09 37 3.09 45 3.09
41 3.09 9 3.09 28 3.09 32 3.09 44 3.09 27 3.09 31 3.09 43 3.09
26 0.374 0.917 0.750- 84 1.87 96 1.89 90 1.90 100 1.92 22 3.09 30 3.09 38 3.09 46 3.09
42 3.09 10 3.09 19 3.09 31 3.09 35 3.09 20 3.09 32 3.09 36 3.09
27 0.249 0.500 1.000- 66 1.87 94 1.89 91 1.90 82 1.91 7 3.09 15 3.09 23 3.09 31 3.09
43 3.09 11 3.09 18 3.09 30 3.09 2 3.09 25 3.09 21 3.09 9 3.09
28 0.249 0.500 0.500- 73 1.87 85 1.89 92 1.90 89 1.91 8 3.09 16 3.09 24 3.09 32 3.09
44 3.09 12 3.09 25 3.09 21 3.09 9 3.09 18 3.09 30 3.09 2 3.09
29 0.249 0.833 0.250- 79 1.87 83 1.89 93 1.90 95 1.92 9 3.09 25 3.09 13 3.09 45 3.09
1 3.09 17 3.09 16 3.09 20 3.09 32 3.09 15 3.09 19 3.09 31 3.09
30 0.249 0.667 0.750- 80 1.87 92 1.89 94 1.90 96 1.92 2 3.09 10 3.09 18 3.09 26 3.09
14 3.09 46 3.09 15 3.09 27 3.09 31 3.09 16 3.09 28 3.09 32 3.09
31 0.374 0.750 1.000- 94 1.87 90 1.89 95 1.90 110 1.91 19 3.09 27 3.09 35 3.09 43 3.09
15 3.09 47 3.09 46 3.09 26 3.09 30 3.09 45 3.09 25 3.09 29 3.09
32 0.374 0.750 0.500- 93 1.87 89 1.89 96 1.90 109 1.91 28 3.09 44 3.09 36 3.09 20 3.09
16 3.09 48 3.09 45 3.09 25 3.09 29 3.09 46 3.09 26 3.09 30 3.09
33 0.624 0.083 0.250- 99 1.87 103 1.89 97 1.90 115 1.92 37 3.09 53 3.09 49 3.09 17 3.09
45 3.09 61 3.09 36 3.09 40 3.09 52 3.09 35 3.09 39 3.09 51 3.09
34 0.624 0.417 0.750- 108 1.87 104 1.89 98 1.90 124 1.92 38 3.09 46 3.09 54 3.09 62 3.09
18 3.09 50 3.09 43 3.09 39 3.09 59 3.09 44 3.09 40 3.09 60 3.09
35 0.499 0.000 1.000- 90 1.87 102 1.89 99 1.90 106 1.91 23 3.09 31 3.09 39 3.09 47 3.09
19 3.09 51 3.09 42 3.09 38 3.09 26 3.09 33 3.09 45 3.09 17 3.09
36 0.499 0.000 0.500- 81 1.87 109 1.89 100 1.90 97 1.91 24 3.09 40 3.09 32 3.09 48 3.09
20 3.09 52 3.09 33 3.09 45 3.09 17 3.09 42 3.09 38 3.09 26 3.09
37 0.499 0.333 0.250- 87 1.87 107 1.89 101 1.90 103 1.92 17 3.09 33 3.09 25 3.09 41 3.09
21 3.09 53 3.09 24 3.09 44 3.09 40 3.09 23 3.09 43 3.09 39 3.09
38 0.499 0.167 0.750- 88 1.87 100 1.89 102 1.90 104 1.92 18 3.09 26 3.09 34 3.09 42 3.09
22 3.09 54 3.09 23 3.09 35 3.09 39 3.09 24 3.09 36 3.09 40 3.09
39 0.624 0.250 1.000- 102 1.87 98 1.89 103 1.90 118 1.91 35 3.09 43 3.09 51 3.09 59 3.09
55 3.09 23 3.09 54 3.09 34 3.09 38 3.09 53 3.09 33 3.09 37 3.09
40 0.624 0.250 0.500- 101 1.87 97 1.89 104 1.90 117 1.91 36 3.09 52 3.09 44 3.09 60 3.09
56 3.09 24 3.09 53 3.09 33 3.09 37 3.09 54 3.09 34 3.09 38 3.09
41 0.624 0.583 0.250- 107 1.87 111 1.89 105 1.90 123 1.92 37 3.09 45 3.09 53 3.09 61 3.09
57 3.09 25 3.09 44 3.09 48 3.09 60 3.09 43 3.09 47 3.09 59 3.09
42 0.624 0.917 0.750- 100 1.87 112 1.89 106 1.90 116 1.92 38 3.09 46 3.09 54 3.09 62 3.09
58 3.09 26 3.09 35 3.09 47 3.09 51 3.09 36 3.09 48 3.09 52 3.09
43 0.499 0.500 1.000- 82 1.87 110 1.89 107 1.90 98 1.91 23 3.09 31 3.09 39 3.09 47 3.09
27 3.09 59 3.09 34 3.09 46 3.09 18 3.09 41 3.09 37 3.09 25 3.09
44 0.499 0.500 0.500- 89 1.87 101 1.89 108 1.90 105 1.91 24 3.09 32 3.09 40 3.09 48 3.09
28 3.09 60 3.09 41 3.09 37 3.09 25 3.09 34 3.09 46 3.09 18 3.09
45 0.499 0.833 0.250- 95 1.87 99 1.89 109 1.90 111 1.92 25 3.09 41 3.09 29 3.09 61 3.09
17 3.09 33 3.09 32 3.09 36 3.09 48 3.09 31 3.09 35 3.09 47 3.09
46 0.499 0.667 0.750- 96 1.87 108 1.89 110 1.90 112 1.92 18 3.09 26 3.09 34 3.09 42 3.09
30 3.09 62 3.09 31 3.09 43 3.09 47 3.09 32 3.09 44 3.09 48 3.09
47 0.624 0.750 1.000- 110 1.87 106 1.89 111 1.90 126 1.91 35 3.09 43 3.09 51 3.09 59 3.09
31 3.09 63 3.09 62 3.09 42 3.09 46 3.09 61 3.09 41 3.09 45 3.09
48 0.624 0.750 0.500- 109 1.87 105 1.89 112 1.90 125 1.91 44 3.09 60 3.09 52 3.09 36 3.09
32 3.09 64 3.09 61 3.09 41 3.09 45 3.09 62 3.09 42 3.09 46 3.09
49 0.874 0.083 0.250- 115 1.87 119 1.89 113 1.90 67 1.92 53 3.09 5 3.09 33 3.09 1 3.09
61 3.09 13 3.09 52 3.09 56 3.09 4 3.09 51 3.09 55 3.09 3 3.09
50 0.874 0.417 0.750- 124 1.87 120 1.89 114 1.90 76 1.92 54 3.09 62 3.09 6 3.09 14 3.09
2 3.09 34 3.09 59 3.09 55 3.09 11 3.09 60 3.09 56 3.09 12 3.09
51 0.749 0.000 1.000- 106 1.87 118 1.89 115 1.90 122 1.91 3 3.09 39 3.09 47 3.09 55 3.09
63 3.09 35 3.09 58 3.09 54 3.09 42 3.09 49 3.09 61 3.09 33 3.09
52 0.749 0.000 0.500- 97 1.87 125 1.89 116 1.90 113 1.91 4 3.09 40 3.09 56 3.09 48 3.09
64 3.09 36 3.09 49 3.09 61 3.09 33 3.09 58 3.09 54 3.09 42 3.09
53 0.749 0.333 0.250- 103 1.87 123 1.89 117 1.90 119 1.92 33 3.09 49 3.09 41 3.09 57 3.09
37 3.09 5 3.09 40 3.09 60 3.09 56 3.09 39 3.09 59 3.09 55 3.09
54 0.749 0.167 0.750- 104 1.87 116 1.89 118 1.90 120 1.92 34 3.09 42 3.09 50 3.09 58 3.09
38 3.09 6 3.09 39 3.09 51 3.09 55 3.09 40 3.09 52 3.09 56 3.09
55 0.874 0.250 1.000- 118 1.87 114 1.89 119 1.90 70 1.91 3 3.09 11 3.09 51 3.09 59 3.09
7 3.09 39 3.09 6 3.09 50 3.09 54 3.09 5 3.09 49 3.09 53 3.09
56 0.874 0.250 0.500- 117 1.87 113 1.89 120 1.90 69 1.91 4 3.09 12 3.09 52 3.09 60 3.09
8 3.09 40 3.09 5 3.09 49 3.09 53 3.09 6 3.09 50 3.09 54 3.09
57 0.874 0.583 0.250- 123 1.87 127 1.89 121 1.90 75 1.92 53 3.09 61 3.09 5 3.09 13 3.09
9 3.09 41 3.09 60 3.09 64 3.09 12 3.09 59 3.09 63 3.09 11 3.09
58 0.874 0.917 0.750- 116 1.87 128 1.89 122 1.90 68 1.92 54 3.09 62 3.09 6 3.09 14 3.09
10 3.09 42 3.09 51 3.09 63 3.09 3 3.09 52 3.09 64 3.09 4 3.09
59 0.749 0.500 1.000- 98 1.87 126 1.89 123 1.90 114 1.91 11 3.09 39 3.09 47 3.09 55 3.09
63 3.09 43 3.09 50 3.09 62 3.09 34 3.09 57 3.09 53 3.09 41 3.09
60 0.749 0.500 0.500- 105 1.87 117 1.89 124 1.90 121 1.91 12 3.09 40 3.09 48 3.09 56 3.09
64 3.09 44 3.09 57 3.09 53 3.09 41 3.09 50 3.09 62 3.09 34 3.09
61 0.749 0.833 0.250- 111 1.87 115 1.89 125 1.90 127 1.92 41 3.09 57 3.09 45 3.09 49 3.09
33 3.09 13 3.09 48 3.09 52 3.09 64 3.09 47 3.09 51 3.09 63 3.09
62 0.749 0.667 0.750- 112 1.87 124 1.89 126 1.90 128 1.92 34 3.09 42 3.09 50 3.09 58 3.09
46 3.09 14 3.09 47 3.09 59 3.09 63 3.09 48 3.09 60 3.09 64 3.09
63 0.874 0.750 1.000- 126 1.87 122 1.89 127 1.90 78 1.91 3 3.09 11 3.09 51 3.09 59 3.09
15 3.09 47 3.09 14 3.09 58 3.09 62 3.09 13 3.09 57 3.09 61 3.09
64 0.874 0.750 0.500- 125 1.87 121 1.89 128 1.90 77 1.91 12 3.09 4 3.09 60 3.09 52 3.09
16 3.09 48 3.09 13 3.09 57 3.09 61 3.09 14 3.09 58 3.09 62 3.09
65 0.127 0.083 0.438- 20 1.87 8 1.89 1 1.90 4 1.91
66 0.127 0.417 0.938- 27 1.87 7 1.89 2 1.90 11 1.91
67 0.002 0.000 0.187- 1 1.87 13 1.89 3 1.90 49 1.92
68 0.002 0.000 0.687- 10 1.87 6 1.89 4 1.90 58 1.92
69 0.002 0.333 0.438- 8 1.87 12 1.89 5 1.90 56 1.91
70 0.002 0.167 0.938- 7 1.87 3 1.89 6 1.90 55 1.91
71 0.127 0.250 0.187- 21 1.87 1 1.89 7 1.90 5 1.92
72 0.127 0.250 0.687- 22 1.87 2 1.89 8 1.90 6 1.92
73 0.127 0.583 0.438- 28 1.87 16 1.89 9 1.90 12 1.91
74 0.127 0.917 0.938- 19 1.87 15 1.89 10 1.90 3 1.91
75 0.002 0.500 0.187- 9 1.87 5 1.89 11 1.90 57 1.92
76 0.002 0.500 0.687- 2 1.87 14 1.89 12 1.90 50 1.92
77 0.002 0.833 0.438- 16 1.87 4 1.89 13 1.90 64 1.91
78 0.002 0.667 0.938- 15 1.87 11 1.89 14 1.90 63 1.91
79 0.127 0.750 0.187- 29 1.87 9 1.89 15 1.90 13 1.92
80 0.127 0.750 0.687- 30 1.87 10 1.89 16 1.90 14 1.92
81 0.377 0.083 0.438- 36 1.87 24 1.89 17 1.90 20 1.91
82 0.377 0.417 0.938- 43 1.87 23 1.89 18 1.90 27 1.91
83 0.252 0.000 0.187- 17 1.87 29 1.89 19 1.90 1 1.92
84 0.252 0.000 0.687- 26 1.87 22 1.89 20 1.90 10 1.92
85 0.252 0.333 0.438- 24 1.87 28 1.89 21 1.90 8 1.91
86 0.252 0.167 0.938- 23 1.87 19 1.89 22 1.90 7 1.91
87 0.377 0.250 0.187- 37 1.87 17 1.89 23 1.90 21 1.92
88 0.377 0.250 0.687- 38 1.87 18 1.89 24 1.90 22 1.92
89 0.377 0.583 0.438- 44 1.87 32 1.89 25 1.90 28 1.91
90 0.377 0.917 0.938- 35 1.87 31 1.89 26 1.90 19 1.91
91 0.252 0.500 0.187- 25 1.87 21 1.89 27 1.90 9 1.92
92 0.252 0.500 0.687- 18 1.87 30 1.89 28 1.90 2 1.92
93 0.252 0.833 0.438- 32 1.87 20 1.89 29 1.90 16 1.91
94 0.252 0.667 0.938- 31 1.87 27 1.89 30 1.90 15 1.91
95 0.377 0.750 0.187- 45 1.87 25 1.89 31 1.90 29 1.92
96 0.377 0.750 0.687- 46 1.87 26 1.89 32 1.90 30 1.92
97 0.627 0.083 0.438- 52 1.87 40 1.89 33 1.90 36 1.91
98 0.627 0.417 0.938- 59 1.87 39 1.89 34 1.90 43 1.91
99 0.502 0.000 0.187- 33 1.87 45 1.89 35 1.90 17 1.92
100 0.502 0.000 0.687- 42 1.87 38 1.89 36 1.90 26 1.92
101 0.502 0.333 0.438- 40 1.87 44 1.89 37 1.90 24 1.91
102 0.502 0.167 0.938- 39 1.87 35 1.89 38 1.90 23 1.91
103 0.627 0.250 0.187- 53 1.87 33 1.89 39 1.90 37 1.92
104 0.627 0.250 0.687- 54 1.87 34 1.89 40 1.90 38 1.92
105 0.627 0.583 0.438- 60 1.87 48 1.89 41 1.90 44 1.91
106 0.627 0.917 0.938- 51 1.87 47 1.89 42 1.90 35 1.91
107 0.502 0.500 0.187- 41 1.87 37 1.89 43 1.90 25 1.92
108 0.502 0.500 0.687- 34 1.87 46 1.89 44 1.90 18 1.92
109 0.502 0.833 0.438- 48 1.87 36 1.89 45 1.90 32 1.91
110 0.502 0.667 0.938- 47 1.87 43 1.89 46 1.90 31 1.91
111 0.627 0.750 0.187- 61 1.87 41 1.89 47 1.90 45 1.92
112 0.627 0.750 0.687- 62 1.87 42 1.89 48 1.90 46 1.92
113 0.877 0.083 0.438- 4 1.87 56 1.89 49 1.90 52 1.91
114 0.877 0.417 0.938- 11 1.87 55 1.89 50 1.90 59 1.91
115 0.752 0.000 0.187- 49 1.87 61 1.89 51 1.90 33 1.92
116 0.752 0.000 0.687- 58 1.87 54 1.89 52 1.90 42 1.92
117 0.752 0.333 0.438- 56 1.87 60 1.89 53 1.90 40 1.91
118 0.752 0.167 0.938- 55 1.87 51 1.89 54 1.90 39 1.91
119 0.877 0.250 0.187- 5 1.87 49 1.89 55 1.90 53 1.92
120 0.877 0.250 0.687- 6 1.87 50 1.89 56 1.90 54 1.92
121 0.877 0.583 0.438- 12 1.87 64 1.89 57 1.90 60 1.91
122 0.877 0.917 0.938- 3 1.87 63 1.89 58 1.90 51 1.91
123 0.752 0.500 0.187- 57 1.87 53 1.89 59 1.90 41 1.92
124 0.752 0.500 0.687- 50 1.87 62 1.89 60 1.90 34 1.92
125 0.752 0.833 0.438- 64 1.87 52 1.89 61 1.90 48 1.91
126 0.752 0.667 0.938- 63 1.87 59 1.89 62 1.90 47 1.91
127 0.877 0.750 0.187- 13 1.87 57 1.89 63 1.90 61 1.92
128 0.877 0.750 0.687- 14 1.87 58 1.89 64 1.90 62 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)
0.124311000 0.083333500 0.249905000
0.124311000 0.416667000 0.749905000
0.999332543 0.000000000 0.999848000
0.999332543 0.000000130 0.499848000
0.999311192 0.333333000 0.249905000
0.999311192 0.166667000 0.749905000
0.124333000 0.250000000 0.999848000
0.124333000 0.250000000 0.499848000
0.124311000 0.583333000 0.249905000
0.124311000 0.916667000 0.749905000
0.999332543 0.500000000 0.999848000
0.999332543 0.500000000 0.499848000
0.999311192 0.833333000 0.249905000
0.999311192 0.666667000 0.749905000
0.124333000 0.750000000 0.999848000
0.124333000 0.750000000 0.499848000
0.374311000 0.083333500 0.249905000
0.374311000 0.416667000 0.749905000
0.249333000 0.000000000 0.999848000
0.249333000 0.000000130 0.499848000
0.249311000 0.333333000 0.249905000
0.249311000 0.166667000 0.749905000
0.374333000 0.250000000 0.999848000
0.374333000 0.250000000 0.499848000
0.374311000 0.583333000 0.249905000
0.374311000 0.916667000 0.749905000
0.249333000 0.500000000 0.999848000
0.249333000 0.500000000 0.499848000
0.249311000 0.833333000 0.249905000
0.249311000 0.666667000 0.749905000
0.374333000 0.750000000 0.999848000
0.374333000 0.750000000 0.499848000
0.624311000 0.083333500 0.249905000
0.624311000 0.416667000 0.749905000
0.499333000 0.000000000 0.999848000
0.499333000 0.000000130 0.499848000
0.499311000 0.333333000 0.249905000
0.499311000 0.166667000 0.749905000
0.624333000 0.250000000 0.999848000
0.624333000 0.250000000 0.499848000
0.624311000 0.583333000 0.249905000
0.624311000 0.916667000 0.749905000
0.499333000 0.500000000 0.999848000
0.499333000 0.500000000 0.499848000
0.499311000 0.833333000 0.249905000
0.499311000 0.666667000 0.749905000
0.624333000 0.750000000 0.999848000
0.624333000 0.750000000 0.499848000
0.874311000 0.083333500 0.249905000
0.874311000 0.416667000 0.749905000
0.749333000 0.000000000 0.999848000
0.749333000 0.000000130 0.499848000
0.749311000 0.333333000 0.249905000
0.749311000 0.166667000 0.749905000
0.874333000 0.250000000 0.999848000
0.874333000 0.250000000 0.499848000
0.874311000 0.583333000 0.249905000
0.874311000 0.916667000 0.749905000
0.749333000 0.500000000 0.999848000
0.749333000 0.500000000 0.499848000
0.749311000 0.833333000 0.249905000
0.749311000 0.666667000 0.749905000
0.874333000 0.750000000 0.999848000
0.874333000 0.750000000 0.499848000
0.126553000 0.083333500 0.437941000
0.126553000 0.416667000 0.937941000
0.001619150 0.000000000 0.187296000
0.001619150 0.000000006 0.687296000
0.001552520 0.333333000 0.437941000
0.001552520 0.166667000 0.937941000
0.126619000 0.250000000 0.187296000
0.126619000 0.250000000 0.687296000
0.126553000 0.583333000 0.437941000
0.126553000 0.916667000 0.937941000
0.001619150 0.500000000 0.187296000
0.001619150 0.500000000 0.687296000
0.001552520 0.833333000 0.437941000
0.001552520 0.666667000 0.937941000
0.126619000 0.750000000 0.187296000
0.126619000 0.750000000 0.687296000
0.376553000 0.083333500 0.437941000
0.376553000 0.416667000 0.937941000
0.251619000 0.000000000 0.187296000
0.251619000 0.000000006 0.687296000
0.251553000 0.333333000 0.437941000
0.251553000 0.166667000 0.937941000
0.376619000 0.250000000 0.187296000
0.376619000 0.250000000 0.687296000
0.376553000 0.583333000 0.437941000
0.376553000 0.916667000 0.937941000
0.251619000 0.500000000 0.187296000
0.251619000 0.500000000 0.687296000
0.251553000 0.833333000 0.437941000
0.251553000 0.666667000 0.937941000
0.376619000 0.750000000 0.187296000
0.376619000 0.750000000 0.687296000
0.626553000 0.083333500 0.437941000
0.626553000 0.416667000 0.937941000
0.501619000 0.000000000 0.187296000
0.501619000 0.000000006 0.687296000
0.501553000 0.333333000 0.437941000
0.501553000 0.166667000 0.937941000
0.626619000 0.250000000 0.187296000
0.626619000 0.250000000 0.687296000
0.626553000 0.583333000 0.437941000
0.626553000 0.916667000 0.937941000
0.501619000 0.500000000 0.187296000
0.501619000 0.500000000 0.687296000
0.501553000 0.833333000 0.437941000
0.501553000 0.666667000 0.937941000
0.626619000 0.750000000 0.187296000
0.626619000 0.750000000 0.687296000
0.876553000 0.083333500 0.437941000
0.876553000 0.416667000 0.937941000
0.751619000 0.000000000 0.187296000
0.751619000 0.000000006 0.687296000
0.751553000 0.333333000 0.437941000
0.751553000 0.166667000 0.937941000
0.876619000 0.250000000 0.187296000
0.876619000 0.250000000 0.687296000
0.876553000 0.583333000 0.437941000
0.876553000 0.916667000 0.937941000
0.751619000 0.500000000 0.187296000
0.751619000 0.500000000 0.687296000
0.751553000 0.833333000 0.437941000
0.751553000 0.666667000 0.937941000
0.876619000 0.750000000 0.187296000
0.876619000 0.750000000 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)
0.12431100 0.08333350 0.24990500
0.12431100 0.41666700 0.74990500
0.99933254 0.00000000 0.99984800
0.99933254 0.00000013 0.49984800
0.99931119 0.33333300 0.24990500
0.99931119 0.16666700 0.74990500
0.12433300 0.25000000 0.99984800
0.12433300 0.25000000 0.49984800
0.12431100 0.58333300 0.24990500
0.12431100 0.91666700 0.74990500
0.99933254 0.50000000 0.99984800
0.99933254 0.50000000 0.49984800
0.99931119 0.83333300 0.24990500
0.99931119 0.66666700 0.74990500
0.12433300 0.75000000 0.99984800
0.12433300 0.75000000 0.49984800
0.37431100 0.08333350 0.24990500
0.37431100 0.41666700 0.74990500
0.24933300 0.00000000 0.99984800
0.24933300 0.00000013 0.49984800
0.24931100 0.33333300 0.24990500
0.24931100 0.16666700 0.74990500
0.37433300 0.25000000 0.99984800
0.37433300 0.25000000 0.49984800
0.37431100 0.58333300 0.24990500
0.37431100 0.91666700 0.74990500
0.24933300 0.50000000 0.99984800
0.24933300 0.50000000 0.49984800
0.24931100 0.83333300 0.24990500
0.24931100 0.66666700 0.74990500
0.37433300 0.75000000 0.99984800
0.37433300 0.75000000 0.49984800
0.62431100 0.08333350 0.24990500
0.62431100 0.41666700 0.74990500
0.49933300 0.00000000 0.99984800
0.49933300 0.00000013 0.49984800
0.49931100 0.33333300 0.24990500
0.49931100 0.16666700 0.74990500
0.62433300 0.25000000 0.99984800
0.62433300 0.25000000 0.49984800
0.62431100 0.58333300 0.24990500
0.62431100 0.91666700 0.74990500
0.49933300 0.50000000 0.99984800
0.49933300 0.50000000 0.49984800
0.49931100 0.83333300 0.24990500
0.49931100 0.66666700 0.74990500
0.62433300 0.75000000 0.99984800
0.62433300 0.75000000 0.49984800
0.87431100 0.08333350 0.24990500
0.87431100 0.41666700 0.74990500
0.74933300 0.00000000 0.99984800
0.74933300 0.00000013 0.49984800
0.74931100 0.33333300 0.24990500
0.74931100 0.16666700 0.74990500
0.87433300 0.25000000 0.99984800
0.87433300 0.25000000 0.49984800
0.87431100 0.58333300 0.24990500
0.87431100 0.91666700 0.74990500
0.74933300 0.50000000 0.99984800
0.74933300 0.50000000 0.49984800
0.74931100 0.83333300 0.24990500
0.74931100 0.66666700 0.74990500
0.87433300 0.75000000 0.99984800
0.87433300 0.75000000 0.49984800
0.12655300 0.08333350 0.43794100
0.12655300 0.41666700 0.93794100
0.00161915 0.00000000 0.18729600
0.00161915 0.00000001 0.68729600
0.00155252 0.33333300 0.43794100
0.00155252 0.16666700 0.93794100
0.12661900 0.25000000 0.18729600
0.12661900 0.25000000 0.68729600
0.12655300 0.58333300 0.43794100
0.12655300 0.91666700 0.93794100
0.00161915 0.50000000 0.18729600
0.00161915 0.50000000 0.68729600
0.00155252 0.83333300 0.43794100
0.00155252 0.66666700 0.93794100
0.12661900 0.75000000 0.18729600
0.12661900 0.75000000 0.68729600
0.37655300 0.08333350 0.43794100
0.37655300 0.41666700 0.93794100
0.25161900 0.00000000 0.18729600
0.25161900 0.00000001 0.68729600
0.25155300 0.33333300 0.43794100
0.25155300 0.16666700 0.93794100
0.37661900 0.25000000 0.18729600
0.37661900 0.25000000 0.68729600
0.37655300 0.58333300 0.43794100
0.37655300 0.91666700 0.93794100
0.25161900 0.50000000 0.18729600
0.25161900 0.50000000 0.68729600
0.25155300 0.83333300 0.43794100
0.25155300 0.66666700 0.93794100
0.37661900 0.75000000 0.18729600
0.37661900 0.75000000 0.68729600
0.62655300 0.08333350 0.43794100
0.62655300 0.41666700 0.93794100
0.50161900 0.00000000 0.18729600
0.50161900 0.00000001 0.68729600
0.50155300 0.33333300 0.43794100
0.50155300 0.16666700 0.93794100
0.62661900 0.25000000 0.18729600
0.62661900 0.25000000 0.68729600
0.62655300 0.58333300 0.43794100
0.62655300 0.91666700 0.93794100
0.50161900 0.50000000 0.18729600
0.50161900 0.50000000 0.68729600
0.50155300 0.83333300 0.43794100
0.50155300 0.66666700 0.93794100
0.62661900 0.75000000 0.18729600
0.62661900 0.75000000 0.68729600
0.87655300 0.08333350 0.43794100
0.87655300 0.41666700 0.93794100
0.75161900 0.00000000 0.18729600
0.75161900 0.00000001 0.68729600
0.75155300 0.33333300 0.43794100
0.75155300 0.16666700 0.93794100
0.87661900 0.25000000 0.18729600
0.87661900 0.25000000 0.68729600
0.87655300 0.58333300 0.43794100
0.87655300 0.91666700 0.93794100
0.75161900 0.50000000 0.18729600
0.75161900 0.50000000 0.68729600
0.75155300 0.83333300 0.43794100
0.75155300 0.66666700 0.93794100
0.87661900 0.75000000 0.18729600
0.87661900 0.75000000 0.68729600
position of ions in cartesian coordinates (Angst):
1.53551433 0.89144345 2.52648957
1.53551433 4.45721190 7.58138957
12.34395544 0.00000000 10.10826331
12.34395544 0.00000139 5.05336331
12.34369171 3.56576310 2.52648957
12.34369171 1.78288690 7.58138957
1.53578608 2.67432500 10.10826331
1.53578608 2.67432500 5.05336331
1.53551433 6.24008810 2.52648957
1.53551433 9.80586190 7.58138957
12.34395544 5.34865000 10.10826331
12.34395544 5.34865000 5.05336331
12.34369171 8.91441310 2.52648957
12.34369171 7.13153690 7.58138957
1.53578608 8.02297500 10.10826331
1.53578608 8.02297500 5.05336331
4.62356433 0.89144345 2.52648957
4.62356433 4.45721190 7.58138957
3.07981108 0.00000000 10.10826331
3.07981108 0.00000139 5.05336331
3.07953933 3.56576310 2.52648957
3.07953933 1.78288690 7.58138957
4.62383608 2.67432500 10.10826331
4.62383608 2.67432500 5.05336331
4.62356433 6.24008810 2.52648957
4.62356433 9.80586190 7.58138957
3.07981108 5.34865000 10.10826331
3.07981108 5.34865000 5.05336331
3.07953933 8.91441310 2.52648957
3.07953933 7.13153690 7.58138957
4.62383608 8.02297500 10.10826331
4.62383608 8.02297500 5.05336331
7.71161433 0.89144345 2.52648957
7.71161433 4.45721190 7.58138957
6.16786108 0.00000000 10.10826331
6.16786108 0.00000139 5.05336331
6.16758933 3.56576310 2.52648957
6.16758933 1.78288690 7.58138957
7.71188608 2.67432500 10.10826331
7.71188608 2.67432500 5.05336331
7.71161433 6.24008810 2.52648957
7.71161433 9.80586190 7.58138957
6.16786108 5.34865000 10.10826331
6.16786108 5.34865000 5.05336331
6.16758933 8.91441310 2.52648957
6.16758933 7.13153690 7.58138957
7.71188608 8.02297500 10.10826331
7.71188608 8.02297500 5.05336331
10.79966433 0.89144345 2.52648957
10.79966433 4.45721190 7.58138957
9.25591108 0.00000000 10.10826331
9.25591108 0.00000139 5.05336331
9.25563933 3.56576310 2.52648957
9.25563933 1.78288690 7.58138957
10.79993608 2.67432500 10.10826331
10.79993608 2.67432500 5.05336331
10.79966433 6.24008810 2.52648957
10.79966433 9.80586190 7.58138957
9.25591108 5.34865000 10.10826331
9.25591108 5.34865000 5.05336331
9.25563933 8.91441310 2.52648957
9.25563933 7.13153690 7.58138957
10.79993608 8.02297500 10.10826331
10.79993608 8.02297500 5.05336331
1.56320797 0.89144345 4.42749592
1.56320797 4.45721190 9.48239592
0.02000006 0.00000000 1.89352510
0.02000006 0.00000007 6.94842510
0.01917704 3.56576310 4.42749592
0.01917704 1.78288690 9.48239592
1.56402321 2.67432500 1.89352510
1.56402321 2.67432500 6.94842510
1.56320797 6.24008810 4.42749592
1.56320797 9.80586190 9.48239592
0.02000006 5.34865000 1.89352510
0.02000006 5.34865000 6.94842510
0.01917704 8.91441310 4.42749592
0.01917704 7.13153690 9.48239592
1.56402321 8.02297500 1.89352510
1.56402321 8.02297500 6.94842510
4.65125797 0.89144345 4.42749592
4.65125797 4.45721190 9.48239592
3.10804821 0.00000000 1.89352510
3.10804821 0.00000007 6.94842510
3.10723297 3.56576310 4.42749592
3.10723297 1.78288690 9.48239592
4.65207321 2.67432500 1.89352510
4.65207321 2.67432500 6.94842510
4.65125797 6.24008810 4.42749592
4.65125797 9.80586190 9.48239592
3.10804821 5.34865000 1.89352510
3.10804821 5.34865000 6.94842510
3.10723297 8.91441310 4.42749592
3.10723297 7.13153690 9.48239592
4.65207321 8.02297500 1.89352510
4.65207321 8.02297500 6.94842510
7.73930797 0.89144345 4.42749592
7.73930797 4.45721190 9.48239592
6.19609821 0.00000000 1.89352510
6.19609821 0.00000007 6.94842510
6.19528297 3.56576310 4.42749592
6.19528297 1.78288690 9.48239592
7.74012321 2.67432500 1.89352510
7.74012321 2.67432500 6.94842510
7.73930797 6.24008810 4.42749592
7.73930797 9.80586190 9.48239592
6.19609821 5.34865000 1.89352510
6.19609821 5.34865000 6.94842510
6.19528297 8.91441310 4.42749592
6.19528297 7.13153690 9.48239592
7.74012321 8.02297500 1.89352510
7.74012321 8.02297500 6.94842510
10.82735797 0.89144345 4.42749592
10.82735797 4.45721190 9.48239592
9.28414821 0.00000000 1.89352510
9.28414821 0.00000007 6.94842510
9.28333297 3.56576310 4.42749592
9.28333297 1.78288690 9.48239592
10.82817321 2.67432500 1.89352510
10.82817321 2.67432500 6.94842510
10.82735797 6.24008810 4.42749592
10.82735797 9.80586190 9.48239592
9.28414821 5.34865000 1.89352510
9.28414821 5.34865000 6.94842510
9.28333297 8.91441310 4.42749592
9.28333297 7.13153690 9.48239592
10.82817321 8.02297500 1.89352510
10.82817321 8.02297500 6.94842510
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 24247
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 24248
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 24261
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 24297
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 24297
k-point 6 : 0.0000 0.0000 0.3333 plane waves: 24299
k-point 7 : 0.3333 0.0000 0.3333 plane waves: 24272
k-point 8 : -0.3333 0.0000 0.3333 plane waves: 24272
k-point 9 : 0.0000 0.3333 0.3333 plane waves: 24251
k-point 10 : 0.0000-0.3333 0.3333 plane waves: 24251
k-point 11 : 0.3333 0.3333 0.3333 plane waves: 24258
k-point 12 : -0.3333-0.3333 0.3333 plane waves: 24258
k-point 13 : -0.3333 0.3333-0.3333 plane waves: 24258
k-point 14 : 0.3333-0.3333-0.3333 plane waves: 24258
maximum and minimum number of plane-waves per node : 24299 24247
maximum number of plane-waves: 24299
maximum index in each direction:
IXMAX= 20 IYMAX= 17 IZMAX= 16
IXMIN= -20 IYMIN= -17 IZMIN= -16
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 2261005. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 93308. kBytes
fftplans : 113644. kBytes
grid : 202836. kBytes
one-center: 393. kBytes
wavefun : 1820824. kBytes
INWAV: cpu time 0.9359: real time 0.9366
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 10004 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
First call to EWALD: gamma= 0.161
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0755: real time 0.0755
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0957: real time 0.0960
SETDIJ: cpu time 0.0823: real time 0.0826
EDDAV: cpu time 34.3590: real time 34.4482
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 1.5660: real time 1.5677
MIXING: cpu time 0.0358: real time 0.0359
--------------------------------------------
LOOP: cpu time 36.1443: real time 36.2358
eigenvalue-minimisations : 10550
total energy-change (2. order) :-0.9534437E+03 (-0.1197284E+03)
number of electron 512.0000032 magnetization
augmentation part -8.0609056 magnetization
Broyden mixing:
rms(total) = 0.22840E+01 rms(broyden)= 0.22839E+01
rms(prec ) = 0.23270E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.20033366
-Hartree energ DENC = -2058.13570804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.01455609
PAW double counting = 85659.43619437 -84580.75292910
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1103.65468523
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.44373756 eV
energy without entropy = -953.44373756 energy(sigma->0) = -953.44373756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
POTLOK: cpu time 0.0808: real time 0.0809
SETDIJ: cpu time 0.0787: real time 0.0787
EDDAV: cpu time 34.3455: real time 34.4300
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 1.5251: real time 1.5273
MIXING: cpu time 0.0593: real time 0.0593
--------------------------------------------
LOOP: cpu time 36.0947: real time 36.1817
eigenvalue-minimisations : 10647
total energy-change (2. order) :-0.1074491E+02 (-0.1218777E+02)
number of electron 512.0000033 magnetization
augmentation part -7.7937428 magnetization
Broyden mixing:
rms(total) = 0.16886E+01 rms(broyden)= 0.16886E+01
rms(prec ) = 0.17110E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7975
1.7975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.20033366
-Hartree energ DENC = -2039.79625536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.74207373
PAW double counting = 80745.81665288 -79667.00492206
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1075.71433638
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.18865056 eV
energy without entropy = -964.18865056 energy(sigma->0) = -964.18865056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
POTLOK: cpu time 0.0783: real time 0.0785
SETDIJ: cpu time 0.0788: real time 0.0788
EDDAV: cpu time 34.4110: real time 34.4833
DOS: cpu time 0.0054: real time 0.0053
CHARGE: cpu time 1.6096: real time 1.6118
MIXING: cpu time 0.0646: real time 0.0648
--------------------------------------------
LOOP: cpu time 36.2476: real time 36.3224
eigenvalue-minimisations : 10582
total energy-change (2. order) : 0.4415139E+00 (-0.3865986E+00)
number of electron 512.0000033 magnetization
augmentation part -7.9054120 magnetization
Broyden mixing:
rms(total) = 0.51976E+00 rms(broyden)= 0.51976E+00
rms(prec ) = 0.52119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7259
0.9836 2.4682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.20033366
-Hartree energ DENC = -2063.09735432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.46506816
PAW double counting = 70437.49127483 -69359.12824204
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1098.18265281
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.74713669 eV
energy without entropy = -963.74713669 energy(sigma->0) = -963.74713669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
POTLOK: cpu time 0.0895: real time 0.0896
SETDIJ: cpu time 0.0838: real time 0.0839
EDDAV: cpu time 35.5260: real time 35.6094
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 1.4978: real time 1.4989
MIXING: cpu time 0.0526: real time 0.0528
--------------------------------------------
LOOP: cpu time 37.2549: real time 37.3397
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.6074780E-01 (-0.6015507E-01)
number of electron 512.0000032 magnetization
augmentation part -7.9163010 magnetization
Broyden mixing:
rms(total) = 0.10660E+00 rms(broyden)= 0.10660E+00
rms(prec ) = 0.12061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6142
2.5091 0.9925 1.3410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.20033366
-Hartree energ DENC = -2062.63299168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.42650112
PAW double counting = 66246.82282857 -65168.62732619
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1097.86363981
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.80788450 eV
energy without entropy = -963.80788450 energy(sigma->0) = -963.80788450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
POTLOK: cpu time 0.0880: real time 0.0882
SETDIJ: cpu time 0.0817: real time 0.0818
EDDAV: cpu time 34.3149: real time 34.3893
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 1.5401: real time 1.5424
MIXING: cpu time 0.0485: real time 0.0486
--------------------------------------------
LOOP: cpu time 36.0785: real time 36.1556
eigenvalue-minimisations : 10559
total energy-change (2. order) : 0.2254036E-01 (-0.8086086E-02)
number of electron 512.0000033 magnetization
augmentation part -7.8790321 magnetization
Broyden mixing:
rms(total) = 0.34962E-01 rms(broyden)= 0.34956E-01
rms(prec ) = 0.37336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6042
2.5590 0.9742 1.4417 1.4417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.20033366
-Hartree energ DENC = -2057.92198048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.06513313
PAW double counting = 65930.82326797 -64852.61945852
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1093.52822988
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.78534414 eV
energy without entropy = -963.78534414 energy(sigma->0) = -963.78534414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0817: real time 0.0819
SETDIJ: cpu time 0.0825: real time 0.0827
EDDAV: cpu time 34.1839: real time 34.2551
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 1.5533: real time 1.5556
MIXING: cpu time 0.0371: real time 0.0372
--------------------------------------------
LOOP: cpu time 35.9441: real time 36.0180
eigenvalue-minimisations : 10464
total energy-change (2. order) :-0.3392363E-05 (-0.1162846E-02)
number of electron 512.0000033 magnetization
augmentation part -7.8830931 magnetization
Broyden mixing:
rms(total) = 0.10587E-01 rms(broyden)= 0.10586E-01
rms(prec ) = 0.11471E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5544
2.5659 1.0421 1.0421 1.5610 1.5610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.20033366
-Hartree energ DENC = -2058.91076261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13901967
PAW double counting = 65864.05153192 -64785.84861871
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.44401831
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.78534753 eV
energy without entropy = -963.78534753 energy(sigma->0) = -963.78534753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0843: real time 0.0844
SETDIJ: cpu time 0.0815: real time 0.0816
EDDAV: cpu time 34.8209: real time 34.9005
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 1.6007: real time 1.6019
MIXING: cpu time 0.0834: real time 0.0835
--------------------------------------------
LOOP: cpu time 36.6762: real time 36.7574
eigenvalue-minimisations : 10719
total energy-change (2. order) : 0.4031589E-04 (-0.1202591E-03)
number of electron 512.0000033 magnetization
augmentation part -7.8829635 magnetization
Broyden mixing:
rms(total) = 0.28510E-02 rms(broyden)= 0.28504E-02
rms(prec ) = 0.31410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4840
2.5630 1.6502 1.6502 0.9404 1.0500 1.0500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.20033366
-Hartree energ DENC = -2058.80165060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13212457
PAW double counting = 65883.05690846 -64804.84978570
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.33763217
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.78530722 eV
energy without entropy = -963.78530722 energy(sigma->0) = -963.78530722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0913: real time 0.0913
SETDIJ: cpu time 0.0805: real time 0.0806
EDDAV: cpu time 34.2230: real time 34.2911
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 1.5767: real time 1.5785
MIXING: cpu time 0.0676: real time 0.0678
--------------------------------------------
LOOP: cpu time 36.0446: real time 36.1147
eigenvalue-minimisations : 10608
total energy-change (2. order) : 0.6681714E-06 (-0.9169039E-05)
number of electron 512.0000033 magnetization
augmentation part -7.8827292 magnetization
Broyden mixing:
rms(total) = 0.15072E-02 rms(broyden)= 0.15071E-02
rms(prec ) = 0.16237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4461
2.5536 1.6989 1.6989 0.9905 0.9905 1.0950 1.0950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.20033366
-Hartree energ DENC = -2058.77606607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13051106
PAW double counting = 65889.50419127 -64811.29602240
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.31261571
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.78530655 eV
energy without entropy = -963.78530655 energy(sigma->0) = -963.78530655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0843: real time 0.0844
SETDIJ: cpu time 0.0821: real time 0.0821
EDDAV: cpu time 34.0345: real time 34.1083
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 1.5135: real time 1.5158
MIXING: cpu time 0.0441: real time 0.0442
--------------------------------------------
LOOP: cpu time 35.7639: real time 35.8403
eigenvalue-minimisations : 10536
total energy-change (2. order) :-0.7243716E-07 (-0.2368978E-05)
number of electron 512.0000033 magnetization
augmentation part -7.8823903 magnetization
Broyden mixing:
rms(total) = 0.68623E-03 rms(broyden)= 0.68605E-03
rms(prec ) = 0.72002E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4562
2.5464 1.9029 1.9029 0.9676 1.1497 1.0864 1.0467 1.0467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.20033366
-Hartree energ DENC = -2058.74341474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12843223
PAW double counting = 65897.18407502 -64818.97488971
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.28102670
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.78530662 eV
energy without entropy = -963.78530662 energy(sigma->0) = -963.78530662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0792: real time 0.0794
SETDIJ: cpu time 0.0773: real time 0.0774
EDDAV: cpu time 35.6856: real time 35.7619
DOS: cpu time 0.0056: real time 0.0056
CHARGE: cpu time 1.5068: real time 1.5087
MIXING: cpu time 0.0457: real time 0.0457
--------------------------------------------
LOOP: cpu time 37.4002: real time 37.4788
eigenvalue-minimisations : 11151
total energy-change (2. order) : 0.4021574E-06 (-0.1700314E-06)
number of electron 512.0000033 magnetization
augmentation part -7.8824119 magnetization
Broyden mixing:
rms(total) = 0.24149E-03 rms(broyden)= 0.24147E-03
rms(prec ) = 0.25230E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4664
2.5367 2.5367 1.5930 1.5930 1.0291 1.0291 0.9682 0.9682 0.9432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.20033366
-Hartree energ DENC = -2058.74169077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12861250
PAW double counting = 65901.30819367 -64823.09844032
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.27855481
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.78530622 eV
energy without entropy = -963.78530622 energy(sigma->0) = -963.78530622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0846: real time 0.0848
SETDIJ: cpu time 0.0811: real time 0.0812
EDDAV: cpu time 33.7357: real time 33.8119
DOS: cpu time 0.0062: real time 0.0062
CHARGE: cpu time 1.5491: real time 1.5521
MIXING: cpu time 0.0619: real time 0.0621
--------------------------------------------
LOOP: cpu time 35.5187: real time 35.5983
eigenvalue-minimisations : 10295
total energy-change (2. order) :-0.3276500E-07 (-0.4536227E-07)
number of electron 512.0000033 magnetization
augmentation part -7.8823341 magnetization
Broyden mixing:
rms(total) = 0.80176E-04 rms(broyden)= 0.80153E-04
rms(prec ) = 0.87488E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4703
2.6547 2.5538 1.6087 1.6087 1.1940 1.1940 0.9633 0.9633 0.9813 0.9813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.20033366
-Hartree energ DENC = -2058.73067398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12794740
PAW double counting = 65903.26510857 -64825.05506895
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.26791682
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.78530625 eV
energy without entropy = -963.78530625 energy(sigma->0) = -963.78530625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0816: real time 0.0816
SETDIJ: cpu time 0.0831: real time 0.0834
EDDAV: cpu time 33.4194: real time 33.4950
DOS: cpu time 0.0056: real time 0.0055
CHARGE: cpu time 1.5163: real time 1.5183
MIXING: cpu time 0.0520: real time 0.0521
--------------------------------------------
LOOP: cpu time 35.1579: real time 35.2359
eigenvalue-minimisations : 10248
total energy-change (2. order) : 0.1076326E-06 (-0.3761056E-08)
number of electron 512.0000033 magnetization
augmentation part -7.8823542 magnetization
Broyden mixing:
rms(total) = 0.39363E-04 rms(broyden)= 0.39362E-04
rms(prec ) = 0.42372E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
2.5942 2.4571 2.1485 1.5842 1.4534 1.0115 1.0115 1.1497 0.9932 0.9396
0.8654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.20033366
-Hartree energ DENC = -2058.73542076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12834646
PAW double counting = 65903.27729550 -64825.06726942
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.27227819
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.78530614 eV
energy without entropy = -963.78530614 energy(sigma->0) = -963.78530614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0811: real time 0.0811
SETDIJ: cpu time 0.0799: real time 0.0800
EDDAV: cpu time 33.0960: real time 33.1674
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 1.5911: real time 1.5928
MIXING: cpu time 0.0922: real time 0.0923
--------------------------------------------
LOOP: cpu time 34.9457: real time 35.0192
eigenvalue-minimisations : 10111
total energy-change (2. order) : 0.1035232E-08 (-0.7883590E-09)
number of electron 512.0000033 magnetization
augmentation part -7.8823603 magnetization
Broyden mixing:
rms(total) = 0.91297E-05 rms(broyden)= 0.91268E-05
rms(prec ) = 0.10451E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4744
2.5590 2.5197 1.9713 1.9713 1.4146 1.4146 1.0081 1.0081 1.0042 1.0042
0.9947 0.8232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.20033366
-Hartree energ DENC = -2058.73593577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12839079
PAW double counting = 65903.14117664 -64824.93118141
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.27277973
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.78530614 eV
energy without entropy = -963.78530614 energy(sigma->0) = -963.78530614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.0883: real time 0.0884
SETDIJ: cpu time 0.0826: real time 0.0827
EDDAV: cpu time 31.1387: real time 31.2243
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 1.5326: real time 1.5356
MIXING: cpu time 0.0596: real time 0.0598
--------------------------------------------
LOOP: cpu time 32.9073: real time 32.9962
eigenvalue-minimisations : 9144
total energy-change (2. order) :-0.1997387E-07 (-0.4681645E-09)
number of electron 512.0000033 magnetization
augmentation part -7.8823498 magnetization
Broyden mixing:
rms(total) = 0.10407E-04 rms(broyden)= 0.10405E-04
rms(prec ) = 0.12048E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4746
2.6089 2.6089 2.3488 1.8231 1.4821 1.4821 1.0145 1.0145 1.0863 1.0863
0.9530 0.8901 0.7709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.20033366
-Hartree energ DENC = -2058.73472652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12830139
PAW double counting = 65903.13336084 -64824.92336244
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.27165669
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.78530616 eV
energy without entropy = -963.78530616 energy(sigma->0) = -963.78530616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.0902: real time 0.0903
SETDIJ: cpu time 0.0811: real time 0.0813
EDDAV: cpu time 22.8770: real time 22.9221
DOS: cpu time 0.0055: real time 0.0056
CHARGE: cpu time 1.5171: real time 1.5182
MIXING: cpu time 0.0614: real time 0.0615
--------------------------------------------
LOOP: cpu time 24.6324: real time 24.6789
eigenvalue-minimisations : 5808
total energy-change (2. order) : 0.1483272E-07 (-0.6316724E-10)
number of electron 512.0000033 magnetization
augmentation part -7.8823519 magnetization
Broyden mixing:
rms(total) = 0.41139E-05 rms(broyden)= 0.41138E-05
rms(prec ) = 0.47304E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
2.8221 2.5241 2.4714 1.7157 1.7157 1.2869 1.2869 1.0167 1.0167 1.0272
1.0272 0.9416 0.8362 0.8362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.20033366
-Hartree energ DENC = -2058.73526124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12834582
PAW double counting = 65903.14880505 -64824.93880829
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.27214864
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.78530615 eV
energy without entropy = -963.78530615 energy(sigma->0) = -963.78530615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.0816: real time 0.0818
SETDIJ: cpu time 0.0786: real time 0.0786
EDDAV: cpu time 22.5315: real time 22.5855
DOS: cpu time 0.0054: real time 0.0055
CHARGE: cpu time 1.5299: real time 1.5330
MIXING: cpu time 0.0638: real time 0.0640
--------------------------------------------
LOOP: cpu time 24.2908: real time 24.3483
eigenvalue-minimisations : 5767
total energy-change (2. order) : 0.8399184E-08 (-0.5308130E-10)
number of electron 512.0000033 magnetization
augmentation part -7.8823551 magnetization
Broyden mixing:
rms(total) = 0.18829E-05 rms(broyden)= 0.18816E-05
rms(prec ) = 0.21141E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4519
2.8743 2.4967 2.4967 1.7296 1.7296 1.4419 1.4419 1.0213 1.0213 0.9982
0.9790 0.9790 0.7868 0.8908 0.8908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.20033366
-Hartree energ DENC = -2058.73553212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12836750
PAW double counting = 65903.15127212 -64824.94127559
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.27239806
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.78530614 eV
energy without entropy = -963.78530614 energy(sigma->0) = -963.78530614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.0854: real time 0.0857
SETDIJ: cpu time 0.0815: real time 0.0818
EDDAV: cpu time 22.3661: real time 22.4160
DOS: cpu time 0.0055: real time 0.0056
--------------------------------------------
LOOP: cpu time 22.5385: real time 22.5890
eigenvalue-minimisations : 5712
total energy-change (2. order) :-0.8974439E-09 (-0.8986953E-11)
number of electron 512.0000033 magnetization
augmentation part -7.8823551 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.20033366
-Hartree energ DENC = -2058.73546524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12836221
PAW double counting = 65903.14952507 -64824.93952845
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.27233639
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.78530614 eV
energy without entropy = -963.78530614 energy(sigma->0) = -963.78530614
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991
(the norm of the test charge is 1.0000)
1 -80.5184 2 -80.5184 3 -80.4760 4 -80.4760 5 -80.5184
6 -80.5184 7 -80.4760 8 -80.4760 9 -80.5184 10 -80.5184
11 -80.4760 12 -80.4760 13 -80.5184 14 -80.5184 15 -80.4760
16 -80.4760 17 -80.5184 18 -80.5184 19 -80.4760 20 -80.4760
21 -80.5184 22 -80.5184 23 -80.4760 24 -80.4760 25 -80.5184
26 -80.5184 27 -80.4760 28 -80.4760 29 -80.5184 30 -80.5184
31 -80.4760 32 -80.4760 33 -80.5184 34 -80.5184 35 -80.4760
36 -80.4760 37 -80.5184 38 -80.5184 39 -80.4760 40 -80.4760
41 -80.5184 42 -80.5184 43 -80.4760 44 -80.4760 45 -80.5184
46 -80.5184 47 -80.4760 48 -80.4760 49 -80.5184 50 -80.5184
51 -80.4760 52 -80.4760 53 -80.5184 54 -80.5184 55 -80.4760
56 -80.4760 57 -80.5184 58 -80.5184 59 -80.4760 60 -80.4760
61 -80.5184 62 -80.5184 63 -80.4760 64 -80.4760 65 -44.9021
66 -44.9021 67 -44.9635 68 -44.9635 69 -44.9021 70 -44.9021
71 -44.9635 72 -44.9635 73 -44.9021 74 -44.9021 75 -44.9635
76 -44.9635 77 -44.9021 78 -44.9021 79 -44.9635 80 -44.9635
81 -44.9021 82 -44.9021 83 -44.9635 84 -44.9635 85 -44.9021
86 -44.9021 87 -44.9635 88 -44.9635 89 -44.9021 90 -44.9021
91 -44.9635 92 -44.9635 93 -44.9021 94 -44.9021 95 -44.9635
96 -44.9635 97 -44.9021 98 -44.9021 99 -44.9635 100 -44.9635
101 -44.9021 102 -44.9021 103 -44.9635 104 -44.9635 105 -44.9021
106 -44.9021 107 -44.9635 108 -44.9635 109 -44.9021 110 -44.9021
111 -44.9635 112 -44.9635 113 -44.9021 114 -44.9021 115 -44.9635
116 -44.9635 117 -44.9021 118 -44.9021 119 -44.9635 120 -44.9635
121 -44.9021 122 -44.9021 123 -44.9635 124 -44.9635 125 -44.9021
126 -44.9021 127 -44.9635 128 -44.9635
E-fermi : 9.0661 XC(G=0): -11.3153 alpha+bet :-16.2924
Fermi energy: 9.0661176034
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -7.3382 2.00000
2 -6.5399 2.00000
3 -6.5399 2.00000
4 -6.2803 2.00000
5 -6.2803 2.00000
6 -6.1700 2.00000
7 -6.1338 2.00000
8 -5.5221 2.00000
9 -5.5221 2.00000
10 -5.5221 2.00000
11 -5.5221 2.00000
12 -5.4031 2.00000
13 -5.4031 2.00000
14 -5.3620 2.00000
15 -5.3620 2.00000
16 -5.1568 2.00000
17 -5.1568 2.00000
18 -5.1139 2.00000
19 -5.1138 2.00000
20 -4.4510 2.00000
21 -4.4510 2.00000
22 -4.4510 2.00000
23 -4.4510 2.00000
24 -4.3997 2.00000
25 -4.3997 2.00000
26 -4.3997 2.00000
27 -4.3997 2.00000
28 -4.3561 2.00000
29 -4.3561 2.00000
30 -3.9536 2.00000
31 -3.9536 2.00000
32 -3.9535 2.00000
33 -3.8072 2.00000
34 -3.4451 2.00000
35 -3.4451 2.00000
36 -3.4200 2.00000
37 -3.4198 2.00000
38 -3.4198 2.00000
39 -3.3756 2.00000
40 -3.3756 2.00000
41 -3.2891 2.00000
42 -3.2891 2.00000
43 -3.1736 2.00000
44 -3.1728 2.00000
45 -3.1728 2.00000
46 -3.1565 2.00000
47 -3.1565 2.00000
48 -2.9629 2.00000
49 -2.9629 2.00000
50 -2.9035 2.00000
51 -2.9035 2.00000
52 -2.7433 2.00000
53 -2.7433 2.00000
54 -2.4734 2.00000
55 -2.4734 2.00000
56 -2.4734 2.00000
57 -2.4734 2.00000
58 -2.4441 2.00000
59 -2.4441 2.00000
60 -2.4428 2.00000
61 -2.4370 2.00000
62 -2.4370 2.00000
63 -2.1393 2.00000
64 -2.1393 2.00000
65 -0.4853 2.00000
66 -0.4298 2.00000
67 -0.4298 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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25.219 35.187 -0.000 0.001 -0.001 -0.000 0.001 -0.001
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 2.5961: real time 2.6002
FORLOC: cpu time 0.0257: real time 0.0257
FORNL : cpu time 16.1636: real time 16.1733
STRESS: cpu time 27.2552: real time 27.2908
FORCOR: cpu time 0.0758: real time 0.0759
FORHAR: cpu time 0.0206: real time 0.0207
MIXING: cpu time 0.1504: real time 0.1508
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 710.18971 710.18971 710.18971
Ewald -6077.48006 -6077.31763 -6004.57041 0.00000 -0.00035 121.59771
Hartree 671.94848 672.01460 714.77223 0.00000 -0.00003 11.33728
E(xc) -1819.59989 -1819.59457 -1817.93915 0.00000 0.00000 -0.75043
Local -1292.61856 -1293.38136 -1400.26745 -0.00000 0.00035 -126.13651
n-local 2163.62935 2163.58513 2149.53378 -0.00000 -0.00005 18.60469
augment -367.31742 -367.33108 -366.65090 -0.00000 0.00000 -1.14464
Kinetic 6013.36850 6013.01713 6015.49049 -0.00000 0.00006 -14.37636
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.12011 1.18193 0.55830 -0.00000 -0.00001 9.13174
in kB 2.54278 1.41756 0.66960 -0.00000 -0.00002 10.95224
external pressure = 1.54 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1335.86
direct lattice vectors reciprocal lattice vectors
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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
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.342E+02 0.768E-04 -.144E+02 0.105E-12 -.732E-13 0.120E-12 0.342E+02 -.769E-04 0.144E+02 0.586E-04 0.386E-07 -.392E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.53551 0.89144 2.52649 0.537102 0.020992 0.016052
1.53551 4.45721 7.58139 0.537109 -0.021122 0.016060
12.34396 0.00000 10.10826 0.520512 0.021088 0.014826
12.34396 0.00000 5.05336 0.520507 -0.021079 0.014794
12.34369 3.56576 2.52649 0.537025 0.021131 0.016059
12.34369 1.78289 7.58139 0.537025 -0.021109 0.016050
1.53579 2.67433 10.10826 0.520335 0.021067 0.014781
1.53579 2.67433 5.05336 0.520334 -0.021014 0.014812
1.53551 6.24009 2.52649 0.537109 0.021123 0.016061
1.53551 9.80586 7.58139 0.537109 -0.021123 0.016061
12.34396 5.34865 10.10826 0.520512 0.021091 0.014813
12.34396 5.34865 5.05336 0.520512 -0.021091 0.014812
12.34369 8.91441 2.52649 0.537025 0.021130 0.016049
12.34369 7.13154 7.58139 0.537025 -0.021113 0.016051
1.53579 8.02298 10.10826 0.520335 0.021067 0.014793
1.53579 8.02298 5.05336 0.520335 -0.021063 0.014795
4.62356 0.89144 2.52649 0.537086 0.020987 0.016045
4.62356 4.45721 7.58139 0.537093 -0.021117 0.016053
3.07981 0.00000 10.10826 0.520376 0.021077 0.014821
3.07981 0.00000 5.05336 0.520372 -0.021068 0.014790
3.07954 3.56576 2.52649 0.537099 0.021136 0.016059
3.07954 1.78289 7.58139 0.537099 -0.021114 0.016051
4.62384 2.67433 10.10826 0.520388 0.021086 0.014799
4.62384 2.67433 5.05336 0.520387 -0.021034 0.014829
4.62356 6.24009 2.52649 0.537093 0.021117 0.016054
4.62356 9.80586 7.58139 0.537093 -0.021117 0.016054
3.07981 5.34865 10.10826 0.520377 0.021080 0.014809
3.07981 5.34865 5.05336 0.520377 -0.021080 0.014808
3.07954 8.91441 2.52649 0.537099 0.021135 0.016049
3.07954 7.13154 7.58139 0.537099 -0.021118 0.016051
4.62384 8.02298 10.10826 0.520388 0.021087 0.014811
4.62384 8.02298 5.05336 0.520388 -0.021083 0.014812
7.71161 0.89144 2.52649 0.537086 0.020989 0.016045
7.71161 4.45721 7.58139 0.537093 -0.021120 0.016052
6.16786 0.00000 10.10826 0.520386 0.021082 0.014820
6.16786 0.00000 5.05336 0.520381 -0.021072 0.014789
6.16759 3.56576 2.52649 0.537094 0.021133 0.016062
6.16759 1.78289 7.58139 0.537094 -0.021112 0.016053
7.71189 2.67433 10.10826 0.520388 0.021080 0.014797
7.71189 2.67433 5.05336 0.520387 -0.021028 0.014827
7.71161 6.24009 2.52649 0.537093 0.021120 0.016054
7.71161 9.80586 7.58139 0.537093 -0.021120 0.016054
6.16786 5.34865 10.10826 0.520386 0.021085 0.014808
6.16786 5.34865 5.05336 0.520386 -0.021084 0.014807
6.16759 8.91441 2.52649 0.537094 0.021133 0.016052
6.16759 7.13154 7.58139 0.537094 -0.021116 0.016054
7.71189 8.02298 10.10826 0.520388 0.021081 0.014809
7.71189 8.02298 5.05336 0.520388 -0.021077 0.014810
10.79966 0.89144 2.52649 0.537099 0.020986 0.016040
10.79966 4.45721 7.58139 0.537106 -0.021116 0.016048
9.25591 0.00000 10.10826 0.520376 0.021086 0.014819
9.25591 0.00000 5.05336 0.520372 -0.021077 0.014788
9.25564 3.56576 2.52649 0.537099 0.021131 0.016064
9.25564 1.78289 7.58139 0.537099 -0.021110 0.016056
10.79994 2.67433 10.10826 0.520345 0.021093 0.014808
10.79994 2.67433 5.05336 0.520345 -0.021041 0.014838
10.79966 6.24009 2.52649 0.537106 0.021117 0.016049
10.79966 9.80586 7.58139 0.537106 -0.021117 0.016049
9.25591 5.34865 10.10826 0.520377 0.021089 0.014807
9.25591 5.34865 5.05336 0.520377 -0.021089 0.014806
9.25564 8.91441 2.52649 0.537099 0.021130 0.016055
9.25564 7.13154 7.58139 0.537099 -0.021113 0.016056
10.79994 8.02298 10.10826 0.520345 0.021093 0.014820
10.79994 8.02298 5.05336 0.520346 -0.021089 0.014821
1.56321 0.89144 4.42750 -0.517697 0.020469 -0.015648
1.56321 4.45721 9.48240 -0.517703 -0.020573 -0.015644
0.02000 0.00000 1.89353 -0.539860 -0.022297 -0.015193
0.02000 0.00000 6.94843 -0.539867 0.022345 -0.015217
0.01918 3.56576 4.42750 -0.517530 0.020590 -0.015645
0.01918 1.78289 9.48240 -0.517530 -0.020578 -0.015642
1.56402 2.67433 1.89353 -0.539801 -0.022296 -0.015229
1.56402 2.67433 6.94843 -0.539802 0.022348 -0.015206
1.56321 6.24009 4.42750 -0.517703 0.020575 -0.015647
1.56321 9.80586 9.48240 -0.517703 -0.020573 -0.015652
0.02000 5.34865 1.89353 -0.539867 -0.022347 -0.015215
0.02000 5.34865 6.94843 -0.539867 0.022343 -0.015214
0.01918 8.91441 4.42750 -0.517530 0.020603 -0.015641
0.01918 7.13154 9.48240 -0.517530 -0.020581 -0.015645
1.56402 8.02298 1.89353 -0.539802 -0.022349 -0.015210
1.56402 8.02298 6.94843 -0.539802 0.022346 -0.015210
4.65126 0.89144 4.42750 -0.517656 0.020485 -0.015652
4.65126 4.45721 9.48240 -0.517662 -0.020589 -0.015648
3.10805 0.00000 1.89353 -0.539807 -0.022293 -0.015190
3.10805 0.00000 6.94843 -0.539814 0.022341 -0.015214
3.10723 3.56576 4.42750 -0.517672 0.020600 -0.015652
3.10723 1.78289 9.48240 -0.517672 -0.020588 -0.015649
4.65207 2.67433 1.89353 -0.539817 -0.022290 -0.015231
4.65207 2.67433 6.94843 -0.539818 0.022343 -0.015208
4.65126 6.24009 4.42750 -0.517662 0.020591 -0.015651
4.65126 9.80586 9.48240 -0.517662 -0.020588 -0.015656
3.10805 5.34865 1.89353 -0.539814 -0.022344 -0.015212
3.10805 5.34865 6.94843 -0.539814 0.022339 -0.015211
3.10723 8.91441 4.42750 -0.517673 0.020613 -0.015648
3.10723 7.13154 9.48240 -0.517672 -0.020591 -0.015652
4.65207 8.02298 1.89353 -0.539818 -0.022343 -0.015211
4.65207 8.02298 6.94843 -0.539818 0.022340 -0.015212
7.73931 0.89144 4.42750 -0.517656 0.020484 -0.015651
7.73931 4.45721 9.48240 -0.517662 -0.020589 -0.015648
6.19610 0.00000 1.89353 -0.539809 -0.022295 -0.015190
6.19610 0.00000 6.94843 -0.539816 0.022342 -0.015214
6.19528 3.56576 4.42750 -0.517666 0.020598 -0.015652
6.19528 1.78289 9.48240 -0.517666 -0.020586 -0.015649
7.74012 2.67433 1.89353 -0.539817 -0.022290 -0.015231
7.74012 2.67433 6.94843 -0.539818 0.022343 -0.015208
7.73931 6.24009 4.42750 -0.517662 0.020591 -0.015651
7.73931 9.80586 9.48240 -0.517662 -0.020588 -0.015656
6.19610 5.34865 1.89353 -0.539816 -0.022345 -0.015212
6.19610 5.34865 6.94843 -0.539816 0.022340 -0.015211
6.19528 8.91441 4.42750 -0.517667 0.020611 -0.015648
6.19528 7.13154 9.48240 -0.517666 -0.020589 -0.015651
7.74012 8.02298 1.89353 -0.539818 -0.022343 -0.015212
7.74012 8.02298 6.94843 -0.539818 0.022340 -0.015212
10.82736 0.89144 4.42750 -0.517707 0.020507 -0.015660
10.82736 4.45721 9.48240 -0.517713 -0.020612 -0.015657
9.28415 0.00000 1.89353 -0.539807 -0.022296 -0.015190
9.28415 0.00000 6.94843 -0.539814 0.022343 -0.015214
9.28333 3.56576 4.42750 -0.517672 0.020596 -0.015651
9.28333 1.78289 9.48240 -0.517672 -0.020584 -0.015648
10.82817 2.67433 1.89353 -0.539797 -0.022281 -0.015230
10.82817 2.67433 6.94843 -0.539798 0.022334 -0.015208
10.82736 6.24009 4.42750 -0.517713 0.020614 -0.015660
10.82736 9.80586 9.48240 -0.517713 -0.020611 -0.015665
9.28415 5.34865 1.89353 -0.539814 -0.022346 -0.015212
9.28415 5.34865 6.94843 -0.539814 0.022341 -0.015211
9.28333 8.91441 4.42750 -0.517673 0.020609 -0.015647
9.28333 7.13154 9.48240 -0.517672 -0.020587 -0.015651
10.82817 8.02298 1.89353 -0.539798 -0.022334 -0.015211
10.82817 8.02298 6.94843 -0.539798 0.022331 -0.015211
-----------------------------------------------------------------------------------
total drift: -0.003402 -0.000000 0.005786
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -963.78530614 eV
energy without entropy= -963.78530614 energy(sigma->0) = -963.78530614
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2686: real time 0.2691
--------------------------------------------------------------------------------------------------------
stress matrix after NEB project (eV)
2.12011 -0.00000 9.13174
-0.00000 1.18193 -0.00001
9.13174 -0.00001 0.55830
FORCES: max atom, RMS 0.540543 0.529483
FORCE total and by dimension 5.990411 0.539867
Stress total and by dimension 13.152217 9.131738
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
HAMIL1: cpu time 589.3201: real time 590.2713
LRDIAG: cpu time 8.5271: real time 8.5390
LRDIIS: cpu time 42.6990: real time 42.7651
--------------------------------------------
LOOP: cpu time 640.5465: real time 641.5757
free energy TOTEN = -2662.99819116 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
HAMIL1: cpu time 603.2405: real time 604.1248
LRDIAG: cpu time 9.1433: real time 9.1479
LRDIIS: cpu time 28.0267: real time 28.0701
--------------------------------------------
LOOP: cpu time 640.4103: real time 641.3426
free energy TOTEN = -1862.50676335 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
HAMIL1: cpu time 583.3689: real time 584.4460
LRDIAG: cpu time 5.4533: real time 5.4595
LRDIIS: cpu time 27.9993: real time 28.0681
--------------------------------------------
LOOP: cpu time 616.8213: real time 617.9734
free energy TOTEN = -1866.65132835 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
LRDIAG: cpu time 5.4444: real time 5.4481
LRDIIS: cpu time 29.6449: real time 29.7058
--------------------------------------------
LOOP: cpu time 35.0895: real time 35.1541
free energy TOTEN = -1866.82612807 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
LRDIAG: cpu time 5.8011: real time 5.8078
LRDIIS: cpu time 30.7461: real time 30.8086
--------------------------------------------
LOOP: cpu time 36.5472: real time 36.6165
free energy TOTEN = -1866.84097422 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
LRDIAG: cpu time 5.5938: real time 5.5992
LRDIIS: cpu time 31.9146: real time 31.9864
--------------------------------------------
LOOP: cpu time 37.5082: real time 37.5854
free energy TOTEN = -1866.85450404 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
LRDIAG: cpu time 5.4901: real time 5.4966
LRDIIS: cpu time 33.7267: real time 33.7976
--------------------------------------------
LOOP: cpu time 39.2169: real time 39.2942
free energy TOTEN = -1866.85237381 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
LRDIAG: cpu time 5.5976: real time 5.6038
LRDIIS: cpu time 35.7911: real time 35.8704
--------------------------------------------
LOOP: cpu time 41.3886: real time 41.4741
free energy TOTEN = -1866.84901995 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
LRDIAG: cpu time 5.8400: real time 5.8456
LRDIIS: cpu time 36.9184: real time 36.9998
--------------------------------------------
LOOP: cpu time 42.7586: real time 42.8456
free energy TOTEN = -1866.84276191 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
HAMIL1: cpu time 826.9775: real time 830.1562
LRDIAG: cpu time 8.9885: real time 9.0188
LRDIIS: cpu time 52.5536: real time 52.7557
--------------------------------------------
LOOP: cpu time 888.5198: real time 891.9309
free energy TOTEN = -2802.46312797 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
HAMIL1: cpu time 956.3896: real time 960.1946
LRDIAG: cpu time 9.0698: real time 9.1099
LRDIIS: cpu time 35.8039: real time 35.9638
--------------------------------------------
LOOP: cpu time 1001.2631: real time 1005.2682
free energy TOTEN = -1881.48009217 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
HAMIL1: cpu time 594.6586: real time 596.0930
LRDIAG: cpu time 5.5205: real time 5.5244
LRDIIS: cpu time 28.3924: real time 28.4424
--------------------------------------------
LOOP: cpu time 628.5715: real time 630.0599
free energy TOTEN = -1887.66047666 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
LRDIAG: cpu time 5.2505: real time 5.2591
LRDIIS: cpu time 29.5566: real time 29.6101
--------------------------------------------
LOOP: cpu time 34.8071: real time 34.8692
free energy TOTEN = -1888.00663875 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
LRDIAG: cpu time 5.4687: real time 5.4761
LRDIIS: cpu time 30.2806: real time 30.3457
--------------------------------------------
LOOP: cpu time 35.7493: real time 35.8217
free energy TOTEN = -1888.09085974 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
LRDIAG: cpu time 5.4535: real time 5.4600
LRDIIS: cpu time 32.2104: real time 32.2820
--------------------------------------------
LOOP: cpu time 37.6639: real time 37.7419
free energy TOTEN = -1888.16848349 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
LRDIAG: cpu time 5.1975: real time 5.2060
LRDIIS: cpu time 33.8258: real time 33.8924
--------------------------------------------
LOOP: cpu time 39.0233: real time 39.0984
free energy TOTEN = -1887.87024459 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
LRDIAG: cpu time 5.4469: real time 5.4523
LRDIIS: cpu time 35.5197: real time 35.5983
--------------------------------------------
LOOP: cpu time 40.9666: real time 41.0506
free energy TOTEN = -1887.51063072 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
LRDIAG: cpu time 5.5104: real time 5.5170
LRDIIS: cpu time 37.3311: real time 37.4654
--------------------------------------------
LOOP: cpu time 42.8414: real time 42.9824
free energy TOTEN = -1887.75602022 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
HAMIL1: cpu time 540.3730: real time 541.2256
LRDIAG: cpu time 7.8275: real time 7.8337
LRDIIS: cpu time 44.2951: real time 44.3875
--------------------------------------------
LOOP: cpu time 592.4958: real time 593.4470
free energy TOTEN = -2791.92621158 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
HAMIL1: cpu time 560.0901: real time 561.1330
LRDIAG: cpu time 8.1821: real time 8.1918
LRDIIS: cpu time 27.5864: real time 27.6549
--------------------------------------------
LOOP: cpu time 595.8587: real time 596.9797
free energy TOTEN = -1856.96553983 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
HAMIL1: cpu time 592.1523: real time 593.1841
LRDIAG: cpu time 5.7356: real time 5.7422
LRDIIS: cpu time 28.9360: real time 28.9919
--------------------------------------------
LOOP: cpu time 626.8239: real time 627.9182
free energy TOTEN = -1860.64151527 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
LRDIAG: cpu time 5.6169: real time 5.6186
LRDIIS: cpu time 30.4527: real time 30.5084
--------------------------------------------
LOOP: cpu time 36.0695: real time 36.1269
free energy TOTEN = -1860.73797893 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
LRDIAG: cpu time 5.7014: real time 5.7044
LRDIIS: cpu time 31.0073: real time 31.0578
--------------------------------------------
LOOP: cpu time 36.7088: real time 36.7623
free energy TOTEN = -1860.75459808 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
LRDIAG: cpu time 5.7360: real time 5.7366
LRDIIS: cpu time 32.5462: real time 32.5826
--------------------------------------------
LOOP: cpu time 38.2821: real time 38.3192
free energy TOTEN = -1860.78832850 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
LRDIAG: cpu time 5.6888: real time 5.6881
LRDIIS: cpu time 34.1376: real time 34.1822
--------------------------------------------
LOOP: cpu time 39.8265: real time 39.8705
free energy TOTEN = -1860.78768269 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
LRDIAG: cpu time 5.9178: real time 5.9178
LRDIIS: cpu time 34.9936: real time 35.0300
--------------------------------------------
LOOP: cpu time 40.9112: real time 40.9476
free energy TOTEN = -1860.78946613 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
LRDIAG: cpu time 5.5510: real time 5.5505
LRDIIS: cpu time 36.8002: real time 36.8472
--------------------------------------------
LOOP: cpu time 42.3511: real time 42.3976
free energy TOTEN = -1860.78337526 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
POT+DIJ: cpu time 5.0264: real time 5.0329
HAMIL1: cpu time 12.9548: real time 12.9675
LRDIAG: cpu time 6.1759: real time 6.1800
LRDIIS: cpu time 33.3584: real time 33.4154
LRDIAG: cpu time 8.6984: real time 8.7013
--------------------------------------------
LOOP: cpu time 66.2140: real time 66.2973
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 = -22.51238843
---------------------------------------------------
free energy TOTEN = -22.51238843 eV
energy without entropy = -22.51238843
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 5.0242: real time 5.0297
HAMIL1: cpu time 12.8824: real time 12.8965
LRDIAG: cpu time 6.1701: real time 6.1757
LRDIIS: cpu time 28.3950: real time 28.4193
LRDIAG: cpu time 8.3778: real time 8.3791
--------------------------------------------
LOOP: cpu time 60.8496: real time 60.9003
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 = -23.11241249
---------------------------------------------------
free energy TOTEN = -23.11241249 eV
energy without entropy = -23.11241249
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 5.1518: real time 5.1566
HAMIL1: cpu time 13.1100: real time 13.1197
LRDIAG: cpu time 5.9604: real time 5.9637
LRDIIS: cpu time 29.1597: real time 29.1907
LRDIAG: cpu time 5.5859: real time 5.5860
--------------------------------------------
LOOP: cpu time 58.9682: real time 59.0171
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 = -23.12172379
---------------------------------------------------
free energy TOTEN = -23.12172379 eV
energy without entropy = -23.12172379
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 4.5822: real time 4.5874
HAMIL1: cpu time 12.6967: real time 12.7050
LRDIAG: cpu time 5.9236: real time 5.9259
LRDIIS: cpu time 29.3301: real time 29.3596
LRDIAG: cpu time 5.7785: real time 5.7818
--------------------------------------------
LOOP: cpu time 58.3114: real time 58.3600
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 = -23.12214606
---------------------------------------------------
free energy TOTEN = -23.12214606 eV
energy without entropy = -23.12214606
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 5.1536: real time 5.1596
HAMIL1: cpu time 12.5627: real time 12.5756
LRDIAG: cpu time 6.0926: real time 6.0963
LRDIIS: cpu time 30.3645: real time 30.4084
LRDIAG: cpu time 5.7523: real time 5.7531
--------------------------------------------
LOOP: cpu time 59.9259: real time 59.9933
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 = -23.12217668
---------------------------------------------------
free energy TOTEN = -23.12217668 eV
energy without entropy = -23.12217668
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 5.1243: real time 5.1305
HAMIL1: cpu time 12.9164: real time 12.9239
LRDIAG: cpu time 6.0921: real time 6.0969
LRDIIS: cpu time 31.2255: real time 31.2753
LRDIAG: cpu time 5.7425: real time 5.7444
--------------------------------------------
LOOP: cpu time 61.1012: real time 61.1714
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 = -23.12217884
---------------------------------------------------
free energy TOTEN = -23.12217884 eV
energy without entropy = -23.12217884
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 5.0973: real time 5.1028
HAMIL1: cpu time 12.9422: real time 12.9531
LRDIAG: cpu time 6.1629: real time 6.1667
LRDIIS: cpu time 31.9786: real time 32.0297
LRDIAG: cpu time 5.6346: real time 5.6372
--------------------------------------------
LOOP: cpu time 61.8161: real time 61.8898
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 = -23.12217946
---------------------------------------------------
free energy TOTEN = -23.12217946 eV
energy without entropy = -23.12217946
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 5.0559: real time 5.0630
HAMIL1: cpu time 12.9569: real time 12.9667
LRDIAG: cpu time 6.1462: real time 6.1514
LRDIIS: cpu time 32.1211: real time 32.1738
LRDIAG: cpu time 5.7382: real time 5.7406
--------------------------------------------
LOOP: cpu time 62.0187: real time 62.0959
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 = -23.12218164
---------------------------------------------------
free energy TOTEN = -23.12218164 eV
energy without entropy = -23.12218164
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 46.241 0.001 -0.171
dielectric tensor component 1 : 7.264 0.000 -0.023
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 5.1350: real time 5.1406
HAMIL1: cpu time 12.9404: real time 12.9520
LRDIAG: cpu time 6.1688: real time 6.1749
LRDIIS: cpu time 32.4513: real time 32.5102
LRDIAG: cpu time 8.2618: real time 8.2723
--------------------------------------------
LOOP: cpu time 64.9575: real time 65.0503
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 = -22.47753250
---------------------------------------------------
free energy TOTEN = -22.47753250 eV
energy without entropy = -22.47753250
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 3.8656: real time 3.8724
HAMIL1: cpu time 11.8958: real time 11.9105
LRDIAG: cpu time 5.6752: real time 5.6804
LRDIIS: cpu time 27.8099: real time 27.8539
LRDIAG: cpu time 7.8226: real time 7.8279
--------------------------------------------
LOOP: cpu time 57.0692: real time 57.1452
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 = -23.06732752
---------------------------------------------------
free energy TOTEN = -23.06732752 eV
energy without entropy = -23.06732752
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 4.2030: real time 4.2074
HAMIL1: cpu time 12.2512: real time 12.2645
LRDIAG: cpu time 5.7607: real time 5.7654
LRDIIS: cpu time 28.4366: real time 28.4892
LRDIAG: cpu time 5.5396: real time 5.5430
--------------------------------------------
LOOP: cpu time 56.1914: real time 56.2698
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 = -23.07653907
---------------------------------------------------
free energy TOTEN = -23.07653907 eV
energy without entropy = -23.07653907
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 4.5354: real time 4.5410
HAMIL1: cpu time 12.4929: real time 12.5091
LRDIAG: cpu time 5.9939: real time 5.9990
LRDIIS: cpu time 29.7670: real time 29.8297
LRDIAG: cpu time 5.7596: real time 5.7637
--------------------------------------------
LOOP: cpu time 58.5490: real time 58.6427
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 = -23.07695471
---------------------------------------------------
free energy TOTEN = -23.07695471 eV
energy without entropy = -23.07695471
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 5.0141: real time 5.0244
HAMIL1: cpu time 12.9407: real time 12.9675
LRDIAG: cpu time 6.1356: real time 6.1427
LRDIIS: cpu time 30.4062: real time 30.4741
LRDIAG: cpu time 5.7759: real time 5.7795
--------------------------------------------
LOOP: cpu time 60.2728: real time 60.3885
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 = -23.07698677
---------------------------------------------------
free energy TOTEN = -23.07698677 eV
energy without entropy = -23.07698677
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 4.9861: real time 4.9929
HAMIL1: cpu time 12.7302: real time 12.7534
LRDIAG: cpu time 5.9623: real time 5.9708
LRDIIS: cpu time 31.3559: real time 31.4288
LRDIAG: cpu time 6.2805: real time 6.2842
--------------------------------------------
LOOP: cpu time 61.3155: real time 61.4306
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 = -23.07698882
---------------------------------------------------
free energy TOTEN = -23.07698882 eV
energy without entropy = -23.07698882
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 5.1814: real time 5.1867
HAMIL1: cpu time 12.5094: real time 12.5259
LRDIAG: cpu time 6.0465: real time 6.0525
LRDIIS: cpu time 32.2821: real time 32.3573
LRDIAG: cpu time 5.7617: real time 5.7724
--------------------------------------------
LOOP: cpu time 61.7815: real time 61.8952
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 = -23.07699022
---------------------------------------------------
free energy TOTEN = -23.07699022 eV
energy without entropy = -23.07699022
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 5.0883: real time 5.0958
HAMIL1: cpu time 12.9216: real time 12.9389
LRDIAG: cpu time 6.1557: real time 6.1604
LRDIIS: cpu time 32.7719: real time 32.8458
LRDIAG: cpu time 5.7521: real time 5.7585
--------------------------------------------
LOOP: cpu time 62.6898: real time 62.7997
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 = -23.07699372
---------------------------------------------------
free energy TOTEN = -23.07699372 eV
energy without entropy = -23.07699372
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.001 46.151 -0.000
dielectric tensor component 2 : 0.000 7.252 -0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 5.0470: real time 5.0524
HAMIL1: cpu time 12.9284: real time 12.9441
LRDIAG: cpu time 6.1236: real time 6.1338
LRDIIS: cpu time 32.5830: real time 32.6537
LRDIAG: cpu time 8.7582: real time 8.7664
--------------------------------------------
LOOP: cpu time 65.4405: real time 65.5506
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 = -23.41625443
---------------------------------------------------
free energy TOTEN = -23.41625443 eV
energy without entropy = -23.41625443
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 5.0524: real time 5.0599
HAMIL1: cpu time 12.9208: real time 12.9421
LRDIAG: cpu time 6.1250: real time 6.1383
LRDIIS: cpu time 28.7343: real time 28.7987
LRDIAG: cpu time 8.5986: real time 8.6090
--------------------------------------------
LOOP: cpu time 61.4315: real time 61.5482
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 = -24.14420087
---------------------------------------------------
free energy TOTEN = -24.14420087 eV
energy without entropy = -24.14420087
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 5.0948: real time 5.1029
HAMIL1: cpu time 12.9395: real time 12.9595
LRDIAG: cpu time 6.1220: real time 6.1317
LRDIIS: cpu time 29.4876: real time 29.5741
LRDIAG: cpu time 5.7078: real time 5.7180
--------------------------------------------
LOOP: cpu time 59.3517: real time 59.4864
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 = -24.15531294
---------------------------------------------------
free energy TOTEN = -24.15531294 eV
energy without entropy = -24.15531294
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 4.5902: real time 4.5954
HAMIL1: cpu time 12.9694: real time 12.9838
LRDIAG: cpu time 6.1301: real time 6.1377
LRDIIS: cpu time 29.9915: real time 30.0626
LRDIAG: cpu time 5.7331: real time 5.7365
--------------------------------------------
LOOP: cpu time 59.4145: real time 59.5162
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 = -24.15575123
---------------------------------------------------
free energy TOTEN = -24.15575123 eV
energy without entropy = -24.15575123
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 4.3157: real time 4.3206
HAMIL1: cpu time 12.9467: real time 12.9676
LRDIAG: cpu time 6.1278: real time 6.1354
LRDIIS: cpu time 30.4541: real time 30.5214
LRDIAG: cpu time 5.7490: real time 5.7524
--------------------------------------------
LOOP: cpu time 59.5935: real time 59.6976
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 = -24.15578469
---------------------------------------------------
free energy TOTEN = -24.15578469 eV
energy without entropy = -24.15578469
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 4.2927: real time 4.2976
HAMIL1: cpu time 13.2217: real time 13.2381
LRDIAG: cpu time 5.8708: real time 5.8780
LRDIIS: cpu time 30.6189: real time 30.6777
LRDIAG: cpu time 5.5244: real time 5.5278
--------------------------------------------
LOOP: cpu time 59.5289: real time 59.6195
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 = -24.15578622
---------------------------------------------------
free energy TOTEN = -24.15578622 eV
energy without entropy = -24.15578622
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 4.0587: real time 4.0630
HAMIL1: cpu time 12.0601: real time 12.0786
LRDIAG: cpu time 6.0307: real time 6.0368
LRDIIS: cpu time 31.4506: real time 31.5030
LRDIAG: cpu time 5.5153: real time 5.5187
--------------------------------------------
LOOP: cpu time 59.1155: real time 59.2003
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 = -24.15578748
---------------------------------------------------
free energy TOTEN = -24.15578748 eV
energy without entropy = -24.15578748
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 3.8864: real time 3.8909
HAMIL1: cpu time 12.4999: real time 12.5145
LRDIAG: cpu time 5.7114: real time 5.7165
LRDIIS: cpu time 31.7827: real time 31.8330
LRDIAG: cpu time 5.4159: real time 5.4192
--------------------------------------------
LOOP: cpu time 59.2964: real time 59.3742
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 = -24.15579044
---------------------------------------------------
free energy TOTEN = -24.15579044 eV
energy without entropy = -24.15579044
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.171 -0.000 48.307
dielectric tensor component 3 : -0.023 -0.000 7.544
--------------------------------------------------------------------------------------------------------
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
------------------------------------------------------
7.263771 0.000126 -0.023198
0.000133 7.251529 -0.000058
-0.023211 -0.000034 7.543563
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
POT+DIJ: cpu time 4.5917: real time 4.5966
HAMIL1: cpu time 12.4481: real time 12.4625
LRDIAG: cpu time 5.8958: real time 5.9021
LRDIIS: cpu time 31.6413: real time 31.6978
LRDIAG: cpu time 8.7155: real time 8.7242
--------------------------------------------
LOOP: cpu time 63.2927: real time 63.3834
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 = -22.51238843
---------------------------------------------------
free energy TOTEN = -22.51238843 eV
energy without entropy = -22.51238843
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 4.5363: real time 4.5424
HAMIL1: cpu time 12.4537: real time 12.4755
LRDIAG: cpu time 5.8879: real time 5.8937
LRDIIS: cpu time 28.0009: real time 28.0533
LRDIAG: cpu time 8.3137: real time 8.3213
MIXING: cpu time 0.0705: real time 0.0706
--------------------------------------------
LOOP: cpu time 64.1215: real time 64.2190
Broyden mixing:
rms(total) = 0.69713E+00 rms(broyden)= 0.69702E+00
rms(prec ) = 0.82200E+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 = -23.11241249
---------------------------------------------------
free energy TOTEN = -23.11241249 eV
energy without entropy = -23.11241249
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 4.5246: real time 4.5299
HAMIL1: cpu time 12.5158: real time 12.5309
LRDIAG: cpu time 6.4452: real time 6.4484
LRDIIS: cpu time 28.4890: real time 28.5369
LRDIAG: cpu time 5.4805: real time 5.4823
MIXING: cpu time 0.0591: real time 0.0591
--------------------------------------------
LOOP: cpu time 62.4084: real time 62.4984
Broyden mixing:
rms(total) = 0.41139E+00 rms(broyden)= 0.41138E+00
rms(prec ) = 0.47865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3491
2.3491
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.44070285
-V(xc)+E(xc) XCENC = 0.25321986
PAW double counting = 1.98708009 -1.98494305
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.27190945
---------------------------------------------------
free energy TOTEN = -22.45725540 eV
energy without entropy = -22.45725540
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 4.5433: real time 4.5490
HAMIL1: cpu time 12.4569: real time 12.4717
LRDIAG: cpu time 5.8417: real time 5.8456
LRDIIS: cpu time 28.8245: real time 28.8810
LRDIAG: cpu time 5.5036: real time 5.5089
MIXING: cpu time 0.0447: real time 0.0448
--------------------------------------------
LOOP: cpu time 62.0845: real time 62.1767
Broyden mixing:
rms(total) = 0.65256E-01 rms(broyden)= 0.65253E-01
rms(prec ) = 0.74045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1664
1.9385 2.3943
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.32474876
-V(xc)+E(xc) XCENC = 1.41279178
PAW double counting = 10.68059767 -10.66740545
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.46643121
---------------------------------------------------
free energy TOTEN = -22.36519597 eV
energy without entropy = -22.36519597
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 3.9687: real time 3.9747
HAMIL1: cpu time 12.5513: real time 12.5725
LRDIAG: cpu time 5.8063: real time 5.8131
LRDIIS: cpu time 28.9604: real time 29.0323
LRDIAG: cpu time 5.5008: real time 5.5075
MIXING: cpu time 0.0654: real time 0.0654
--------------------------------------------
LOOP: cpu time 61.7219: real time 61.8416
Broyden mixing:
rms(total) = 0.10144E-01 rms(broyden)= 0.10143E-01
rms(prec ) = 0.11228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0012
1.4287 2.4593 2.1155
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41150295
-V(xc)+E(xc) XCENC = 1.54705109
PAW double counting = 10.82447924 -10.80910846
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55185325
---------------------------------------------------
free energy TOTEN = -22.40093434 eV
energy without entropy = -22.40093434
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 4.1678: real time 4.1772
HAMIL1: cpu time 12.4731: real time 12.4875
LRDIAG: cpu time 6.1802: real time 6.1857
LRDIIS: cpu time 29.6485: real time 29.7018
LRDIAG: cpu time 5.5243: real time 5.5284
MIXING: cpu time 0.0678: real time 0.0680
--------------------------------------------
LOOP: cpu time 62.8374: real time 62.9288
Broyden mixing:
rms(total) = 0.36182E-02 rms(broyden)= 0.36178E-02
rms(prec ) = 0.39002E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8988
1.0541 1.6457 2.4477 2.4477
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42355826
-V(xc)+E(xc) XCENC = 1.56480633
PAW double counting = 10.61516988 -10.59975185
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.56410645
---------------------------------------------------
free energy TOTEN = -22.40744035 eV
energy without entropy = -22.40744035
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 4.1728: real time 4.1791
HAMIL1: cpu time 12.4347: real time 12.4565
LRDIAG: cpu time 5.8638: real time 5.8713
LRDIIS: cpu time 30.1383: real time 30.2006
LRDIAG: cpu time 5.6457: real time 5.6517
MIXING: cpu time 0.0861: real time 0.0864
--------------------------------------------
LOOP: cpu time 63.4217: real time 63.5352
Broyden mixing:
rms(total) = 0.13406E-02 rms(broyden)= 0.13406E-02
rms(prec ) = 0.15218E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8991
2.7996 2.4239 1.9657 0.9644 1.3420
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42593730
-V(xc)+E(xc) XCENC = 1.56885943
PAW double counting = 10.49112235 -10.47576070
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.56783648
---------------------------------------------------
free energy TOTEN = -22.40955271 eV
energy without entropy = -22.40955271
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 5.0445: real time 5.0562
HAMIL1: cpu time 12.8658: real time 12.8953
LRDIAG: cpu time 6.0484: real time 6.0569
LRDIIS: cpu time 30.8580: real time 30.9392
LRDIAG: cpu time 5.7506: real time 5.7579
MIXING: cpu time 0.0571: real time 0.0573
--------------------------------------------
LOOP: cpu time 65.7145: real time 65.8604
Broyden mixing:
rms(total) = 0.14166E-03 rms(broyden)= 0.14159E-03
rms(prec ) = 0.16061E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7600
2.8615 2.4427 1.9584 1.3717 0.9628 0.9628
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43012409
-V(xc)+E(xc) XCENC = 1.57217486
PAW double counting = 10.44148304 -10.42614941
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.56809976
---------------------------------------------------
free energy TOTEN = -22.41071536 eV
energy without entropy = -22.41071536
----------------------------------------- Iteration 1( 9) ---------------------------------------
POT+DIJ: cpu time 5.0188: real time 5.0282
HAMIL1: cpu time 12.9251: real time 12.9447
LRDIAG: cpu time 6.1484: real time 6.1563
LRDIIS: cpu time 32.0980: real time 32.1610
LRDIAG: cpu time 5.7934: real time 5.7969
MIXING: cpu time 0.0651: real time 0.0652
--------------------------------------------
LOOP: cpu time 66.9690: real time 67.0780
Broyden mixing:
rms(total) = 0.82977E-04 rms(broyden)= 0.82968E-04
rms(prec ) = 0.88676E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8194
2.8330 2.3097 2.3097 1.8463 0.9581 1.0986 1.3803
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42991724
-V(xc)+E(xc) XCENC = 1.57217557
PAW double counting = 10.43802410 -10.42268999
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.56837032
---------------------------------------------------
free energy TOTEN = -22.41077789 eV
energy without entropy = -22.41077789
----------------------------------------- Iteration 1( 10) ---------------------------------------
POT+DIJ: cpu time 4.5740: real time 4.5807
HAMIL1: cpu time 12.7437: real time 12.7576
LRDIAG: cpu time 5.7134: real time 5.7190
LRDIIS: cpu time 32.8238: real time 32.8919
LRDIAG: cpu time 5.5002: real time 5.5043
MIXING: cpu time 0.0566: real time 0.0567
--------------------------------------------
LOOP: cpu time 66.3206: real time 66.4250
Broyden mixing:
rms(total) = 0.24954E-04 rms(broyden)= 0.24953E-04
rms(prec ) = 0.29691E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7801
2.9122 2.5438 2.3492 1.9954 1.2336 1.0436 1.0436 1.1194
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42999380
-V(xc)+E(xc) XCENC = 1.57221747
PAW double counting = 10.44041932 -10.42508130
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.56834955
---------------------------------------------------
free energy TOTEN = -22.41078786 eV
energy without entropy = -22.41078786
----------------------------------------- Iteration 1( 11) ---------------------------------------
POT+DIJ: cpu time 5.5640: real time 5.5726
HAMIL1: cpu time 13.4158: real time 13.4351
LRDIAG: cpu time 6.1637: real time 6.1706
LRDIIS: cpu time 34.2084: real time 34.2656
LRDIAG: cpu time 5.4921: real time 5.4956
MIXING: cpu time 0.0786: real time 0.0787
--------------------------------------------
LOOP: cpu time 69.9019: real time 70.0013
Broyden mixing:
rms(total) = 0.92828E-05 rms(broyden)= 0.92803E-05
rms(prec ) = 0.10891E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7510
2.8945 2.6251 2.4229 1.9552 1.5520 1.2127 1.2127 0.9422 0.9422
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42991212
-V(xc)+E(xc) XCENC = 1.57219970
PAW double counting = 10.44006877 -10.42473048
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.56842335
---------------------------------------------------
free energy TOTEN = -22.41079749 eV
energy without entropy = -22.41079749
----------------------------------------- Iteration 1( 12) ---------------------------------------
POT+DIJ: cpu time 5.0751: real time 5.0820
HAMIL1: cpu time 12.8965: real time 12.9172
LRDIAG: cpu time 5.8880: real time 5.8953
LRDIIS: cpu time 35.9962: real time 36.0832
LRDIAG: cpu time 5.7768: real time 5.7840
MIXING: cpu time 0.0678: real time 0.0680
--------------------------------------------
LOOP: cpu time 70.7949: real time 70.9304
Broyden mixing:
rms(total) = 0.28109E-05 rms(broyden)= 0.28103E-05
rms(prec ) = 0.31019E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7241
2.9128 2.6863 2.4361 2.0958 1.9178 1.3304 1.1062 0.9267 0.9267 0.9027
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42992990
-V(xc)+E(xc) XCENC = 1.57220410
PAW double counting = 10.44032720 -10.42498898
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.56840959
---------------------------------------------------
free energy TOTEN = -22.41079718 eV
energy without entropy = -22.41079718
----------------------------------------- Iteration 1( 13) ---------------------------------------
POT+DIJ: cpu time 5.0551: real time 5.0656
HAMIL1: cpu time 12.9346: real time 12.9528
LRDIAG: cpu time 6.1157: real time 6.1231
LRDIIS: cpu time 37.2999: real time 37.3714
LRDIAG: cpu time 5.7518: real time 5.7553
MIXING: cpu time 0.0825: real time 0.0825
--------------------------------------------
LOOP: cpu time 72.2977: real time 72.4126
Broyden mixing:
rms(total) = 0.11260E-05 rms(broyden)= 0.11256E-05
rms(prec ) = 0.13147E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6651
2.9328 2.7119 2.4324 2.1515 1.9405 1.2913 1.1737 0.9879 0.9879 0.9286
0.7773
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42993012
-V(xc)+E(xc) XCENC = 1.57220512
PAW double counting = 10.44043642 -10.42509818
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.56841074
---------------------------------------------------
free energy TOTEN = -22.41079750 eV
energy without entropy = -22.41079750
----------------------------------------- Iteration 1( 14) ---------------------------------------
POT+DIJ: cpu time 5.0210: real time 5.0294
HAMIL1: cpu time 12.8486: real time 12.8747
LRDIAG: cpu time 6.1316: real time 6.1426
LRDIIS: cpu time 38.0396: real time 38.1261
LRDIAG: cpu time 5.7522: real time 5.7509
MIXING: cpu time 0.0821: real time 0.0823
--------------------------------------------
LOOP: cpu time 72.9125: real time 73.0446
Broyden mixing:
rms(total) = 0.48948E-06 rms(broyden)= 0.48920E-06
rms(prec ) = 0.51931E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6162
2.9405 2.7264 2.4308 2.1626 1.9516 1.3028 1.3028 1.0661 1.0661 0.9183
0.9183 0.6083
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42993100
-V(xc)+E(xc) XCENC = 1.57220534
PAW double counting = 10.44043908 -10.42510087
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.56841019
---------------------------------------------------
free energy TOTEN = -22.41079762 eV
energy without entropy = -22.41079762
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 44.420 0.001 -0.176
dielectric tensor component 1 : 7.017 0.000 -0.024
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0333: real time 0.0334
FORNL : cpu time 15.6738: real time 15.6611
STRESS: cpu time 25.6264: real time 25.6438
FORCOR: cpu time 0.0721: real time 0.0721
OFIELD: cpu time 0.0157: real time 0.0157
FORLOC: cpu time 0.0314: real time 0.0314
FORNL : cpu time 15.6509: real time 15.6369
STRESS: cpu time 25.4865: real time 25.4979
FORCOR: cpu time 0.0730: real time 0.0729
OFIELD: cpu time 0.0182: real time 0.0182
FORNLD: cpu time 912.3673: real time 913.5539
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
-0.41645 -0.00003 48.68518 ( -0.09247 0.00000 1.91091)
-0.00010 2.22429 0.00085 ( 0.00000 -0.04032 -0.00000)
48.68520 0.00074 1.73521 ( 1.91091 -0.00000 -0.07750)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.00499 -0.00000 0.58391
-0.00000 0.02668 0.00001
0.58391 0.00001 0.02081
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.53551 0.89144 2.52649 2.67471 0.00459 0.00258 ( 0.21286 4.00000)
1.53551 4.45721 7.58139 2.67472 -0.00467 0.00269 ( 0.21286 4.00000)
12.34396 0.00000 10.10826 2.68225 0.00005 -0.00252 ( 0.21280 4.00000)
12.34396 0.00000 5.05336 2.68218 -0.00016 -0.00247 ( 0.21280 4.00000)
12.34369 3.56576 2.52649 2.67478 0.00451 0.00266 ( 0.21286 4.00000)
12.34369 1.78289 7.58139 2.67481 -0.00447 0.00255 ( 0.21286 4.00000)
1.53579 2.67433 10.10826 2.68224 0.00010 -0.00246 ( 0.21280 4.00000)
1.53579 2.67433 5.05336 2.68221 -0.00009 -0.00237 ( 0.21280 4.00000)
1.53551 6.24009 2.52649 2.67472 0.00445 0.00260 ( 0.21286 4.00000)
1.53551 9.80586 7.58139 2.67473 -0.00453 0.00253 ( 0.21286 4.00000)
12.34396 5.34865 10.10826 2.68228 0.00000 -0.00246 ( 0.21280 4.00000)
12.34396 5.34865 5.05336 2.68224 -0.00021 -0.00238 ( 0.21280 4.00000)
12.34369 8.91441 2.52649 2.67467 0.00455 0.00259 ( 0.21286 4.00000)
12.34369 7.13154 7.58139 2.67473 -0.00459 0.00262 ( 0.21286 4.00000)
1.53579 8.02298 10.10826 2.68220 0.00001 -0.00254 ( 0.21280 4.00000)
1.53579 8.02298 5.05336 2.68225 -0.00003 -0.00253 ( 0.21280 4.00000)
4.62356 0.89144 2.52649 2.67473 0.00460 0.00251 ( 0.21286 4.00000)
4.62356 4.45721 7.58139 2.67479 -0.00462 0.00259 ( 0.21286 4.00000)
3.07981 0.00000 10.10826 2.68234 0.00012 -0.00241 ( 0.21280 4.00000)
3.07981 0.00000 5.05336 2.68221 -0.00012 -0.00247 ( 0.21280 4.00000)
3.07954 3.56576 2.52649 2.67476 0.00446 0.00265 ( 0.21286 4.00000)
3.07954 1.78289 7.58139 2.67467 -0.00449 0.00258 ( 0.21286 4.00000)
4.62384 2.67433 10.10826 2.68225 0.00004 -0.00253 ( 0.21280 4.00000)
4.62384 2.67433 5.05336 2.68217 -0.00004 -0.00247 ( 0.21280 4.00000)
4.62356 6.24009 2.52649 2.67482 0.00453 0.00263 ( 0.21286 4.00000)
4.62356 9.80586 7.58139 2.67474 -0.00449 0.00257 ( 0.21286 4.00000)
3.07981 5.34865 10.10826 2.68222 -0.00001 -0.00254 ( 0.21280 4.00000)
3.07981 5.34865 5.05336 2.68223 -0.00012 -0.00244 ( 0.21280 4.00000)
3.07954 8.91441 2.52649 2.67475 0.00456 0.00269 ( 0.21286 4.00000)
3.07954 7.13154 7.58139 2.67470 -0.00460 0.00260 ( 0.21286 4.00000)
4.62384 8.02298 10.10826 2.68227 0.00011 -0.00252 ( 0.21280 4.00000)
4.62384 8.02298 5.05336 2.68218 -0.00006 -0.00247 ( 0.21280 4.00000)
7.71161 0.89144 2.52649 2.67473 0.00454 0.00263 ( 0.21286 4.00000)
7.71161 4.45721 7.58139 2.67472 -0.00448 0.00264 ( 0.21286 4.00000)
6.16786 0.00000 10.10826 2.68233 -0.00007 -0.00244 ( 0.21280 4.00000)
6.16786 0.00000 5.05336 2.68227 -0.00022 -0.00245 ( 0.21280 4.00000)
6.16759 3.56576 2.52649 2.67471 0.00454 0.00255 ( 0.21286 4.00000)
6.16759 1.78289 7.58139 2.67460 -0.00460 0.00268 ( 0.21286 4.00000)
7.71189 2.67433 10.10826 2.68219 -0.00000 -0.00260 ( 0.21280 4.00000)
7.71189 2.67433 5.05336 2.68225 -0.00017 -0.00252 ( 0.21280 4.00000)
7.71161 6.24009 2.52649 2.67473 0.00450 0.00261 ( 0.21286 4.00000)
7.71161 9.80586 7.58139 2.67470 -0.00456 0.00261 ( 0.21286 4.00000)
6.16786 5.34865 10.10826 2.68220 0.00002 -0.00249 ( 0.21280 4.00000)
6.16786 5.34865 5.05336 2.68221 -0.00009 -0.00251 ( 0.21280 4.00000)
6.16759 8.91441 2.52649 2.67482 0.00462 0.00268 ( 0.21286 4.00000)
6.16759 7.13154 7.58139 2.67472 -0.00456 0.00254 ( 0.21286 4.00000)
7.71189 8.02298 10.10826 2.68231 0.00008 -0.00247 ( 0.21280 4.00000)
7.71189 8.02298 5.05336 2.68224 -0.00013 -0.00241 ( 0.21280 4.00000)
10.79966 0.89144 2.52649 2.67474 0.00459 0.00268 ( 0.21286 4.00000)
10.79966 4.45721 7.58139 2.67474 -0.00460 0.00270 ( 0.21286 4.00000)
9.25591 0.00000 10.10826 2.68226 -0.00001 -0.00246 ( 0.21280 4.00000)
9.25591 0.00000 5.05336 2.68226 -0.00005 -0.00248 ( 0.21280 4.00000)
9.25564 3.56576 2.52649 2.67481 0.00454 0.00262 ( 0.21286 4.00000)
9.25564 1.78289 7.58139 2.67479 -0.00461 0.00258 ( 0.21286 4.00000)
10.79994 2.67433 10.10826 2.68222 0.00014 -0.00253 ( 0.21280 4.00000)
10.79994 2.67433 5.05336 2.68223 -0.00020 -0.00251 ( 0.21280 4.00000)
10.79966 6.24009 2.52649 2.67472 0.00449 0.00258 ( 0.21286 4.00000)
10.79966 9.80586 7.58139 2.67475 -0.00457 0.00260 ( 0.21286 4.00000)
9.25591 5.34865 10.10826 2.68221 0.00002 -0.00236 ( 0.21280 4.00000)
9.25591 5.34865 5.05336 2.68224 -0.00005 -0.00252 ( 0.21280 4.00000)
9.25564 8.91441 2.52649 2.67481 0.00457 0.00265 ( 0.21286 4.00000)
9.25564 7.13154 7.58139 2.67474 -0.00455 0.00258 ( 0.21286 4.00000)
10.79994 8.02298 10.10826 2.68229 0.00005 -0.00248 ( 0.21280 4.00000)
10.79994 8.02298 5.05336 2.68233 -0.00003 -0.00247 ( 0.21280 4.00000)
1.56321 0.89144 4.42750 -2.69915 -0.00097 0.00176 ( -0.08975 4.00000)
1.56321 4.45721 9.48240 -2.69922 0.00083 0.00170 ( -0.08975 4.00000)
0.02000 0.00000 1.89353 -2.65435 -0.00032 -0.00173 ( -0.08959 4.00000)
0.02000 0.00000 6.94843 -2.65436 0.00037 -0.00156 ( -0.08959 4.00000)
0.01918 3.56576 4.42750 -2.69904 -0.00118 0.00171 ( -0.08975 4.00000)
0.01918 1.78289 9.48240 -2.69922 0.00114 0.00154 ( -0.08975 4.00000)
1.56402 2.67433 1.89353 -2.65429 -0.00047 -0.00150 ( -0.08959 4.00000)
1.56402 2.67433 6.94843 -2.65441 0.00042 -0.00165 ( -0.08959 4.00000)
1.56321 6.24009 4.42750 -2.69904 -0.00108 0.00176 ( -0.08975 4.00000)
1.56321 9.80586 9.48240 -2.69942 0.00086 0.00162 ( -0.08975 4.00000)
0.02000 5.34865 1.89353 -2.65439 -0.00052 -0.00161 ( -0.08959 4.00000)
0.02000 5.34865 6.94843 -2.65444 0.00028 -0.00152 ( -0.08959 4.00000)
0.01918 8.91441 4.42750 -2.69913 -0.00103 0.00158 ( -0.08975 4.00000)
0.01918 7.13154 9.48240 -2.69925 0.00071 0.00170 ( -0.08975 4.00000)
1.56402 8.02298 1.89353 -2.65455 -0.00051 -0.00156 ( -0.08959 4.00000)
1.56402 8.02298 6.94843 -2.65431 0.00026 -0.00172 ( -0.08959 4.00000)
4.65126 0.89144 4.42750 -2.69914 -0.00108 0.00168 ( -0.08975 4.00000)
4.65126 4.45721 9.48240 -2.69920 0.00070 0.00175 ( -0.08975 4.00000)
3.10805 0.00000 1.89353 -2.65435 -0.00046 -0.00157 ( -0.08959 4.00000)
3.10805 0.00000 6.94843 -2.65438 0.00037 -0.00177 ( -0.08959 4.00000)
3.10723 3.56576 4.42750 -2.69907 -0.00104 0.00178 ( -0.08975 4.00000)
3.10723 1.78289 9.48240 -2.69928 0.00079 0.00159 ( -0.08975 4.00000)
4.65207 2.67433 1.89353 -2.65429 -0.00043 -0.00159 ( -0.08959 4.00000)
4.65207 2.67433 6.94843 -2.65435 0.00031 -0.00170 ( -0.08959 4.00000)
4.65126 6.24009 4.42750 -2.69906 -0.00116 0.00180 ( -0.08975 4.00000)
4.65126 9.80586 9.48240 -2.69937 0.00097 0.00164 ( -0.08975 4.00000)
3.10805 5.34865 1.89353 -2.65437 -0.00041 -0.00160 ( -0.08959 4.00000)
3.10805 5.34865 6.94843 -2.65433 0.00030 -0.00162 ( -0.08959 4.00000)
3.10723 8.91441 4.42750 -2.69923 -0.00111 0.00166 ( -0.08975 4.00000)
3.10723 7.13154 9.48240 -2.69927 0.00089 0.00168 ( -0.08975 4.00000)
4.65207 8.02298 1.89353 -2.65443 -0.00042 -0.00162 ( -0.08959 4.00000)
4.65207 8.02298 6.94843 -2.65441 0.00038 -0.00171 ( -0.08959 4.00000)
7.73931 0.89144 4.42750 -2.69894 -0.00104 0.00178 ( -0.08975 4.00000)
7.73931 4.45721 9.48240 -2.69922 0.00100 0.00180 ( -0.08975 4.00000)
6.19610 0.00000 1.89353 -2.65437 -0.00062 -0.00154 ( -0.08959 4.00000)
6.19610 0.00000 6.94843 -2.65443 0.00016 -0.00163 ( -0.08959 4.00000)
6.19528 3.56576 4.42750 -2.69903 -0.00101 0.00158 ( -0.08975 4.00000)
6.19528 1.78289 9.48240 -2.69918 0.00088 0.00160 ( -0.08975 4.00000)
7.74012 2.67433 1.89353 -2.65445 -0.00049 -0.00151 ( -0.08959 4.00000)
7.74012 2.67433 6.94843 -2.65433 0.00036 -0.00167 ( -0.08959 4.00000)
7.73931 6.24009 4.42750 -2.69917 -0.00110 0.00181 ( -0.08975 4.00000)
7.73931 9.80586 9.48240 -2.69923 0.00084 0.00160 ( -0.08975 4.00000)
6.19610 5.34865 1.89353 -2.65446 -0.00041 -0.00160 ( -0.08959 4.00000)
6.19610 5.34865 6.94843 -2.65446 0.00020 -0.00153 ( -0.08959 4.00000)
6.19528 8.91441 4.42750 -2.69920 -0.00108 0.00169 ( -0.08975 4.00000)
6.19528 7.13154 9.48240 -2.69937 0.00094 0.00168 ( -0.08975 4.00000)
7.74012 8.02298 1.89353 -2.65446 -0.00033 -0.00165 ( -0.08959 4.00000)
7.74012 8.02298 6.94843 -2.65449 0.00035 -0.00164 ( -0.08959 4.00000)
10.82736 0.89144 4.42750 -2.69908 -0.00107 0.00171 ( -0.08975 4.00000)
10.82736 4.45721 9.48240 -2.69923 0.00081 0.00173 ( -0.08975 4.00000)
9.28415 0.00000 1.89353 -2.65439 -0.00046 -0.00160 ( -0.08959 4.00000)
9.28415 0.00000 6.94843 -2.65442 0.00016 -0.00164 ( -0.08959 4.00000)
9.28333 3.56576 4.42750 -2.69910 -0.00125 0.00156 ( -0.08975 4.00000)
9.28333 1.78289 9.48240 -2.69933 0.00083 0.00169 ( -0.08975 4.00000)
10.82817 2.67433 1.89353 -2.65442 -0.00040 -0.00156 ( -0.08959 4.00000)
10.82817 2.67433 6.94843 -2.65447 0.00020 -0.00171 ( -0.08959 4.00000)
10.82736 6.24009 4.42750 -2.69924 -0.00104 0.00174 ( -0.08975 4.00000)
10.82736 9.80586 9.48240 -2.69927 0.00087 0.00162 ( -0.08975 4.00000)
9.28415 5.34865 1.89353 -2.65432 -0.00049 -0.00162 ( -0.08959 4.00000)
9.28415 5.34865 6.94843 -2.65439 0.00026 -0.00147 ( -0.08959 4.00000)
9.28333 8.91441 4.42750 -2.69912 -0.00111 0.00177 ( -0.08975 4.00000)
9.28333 7.13154 9.48240 -2.69932 0.00094 0.00164 ( -0.08975 4.00000)
10.82817 8.02298 1.89353 -2.65443 -0.00036 -0.00158 ( -0.08959 4.00000)
10.82817 8.02298 6.94843 -2.65418 0.00039 -0.00171 ( -0.08959 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.10881 -0.00708 0.00651
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 4.4852: real time 4.4895
HAMIL1: cpu time 12.5978: real time 12.6160
LRDIAG: cpu time 6.1054: real time 6.1156
LRDIIS: cpu time 31.9594: real time 32.0364
LRDIAG: cpu time 8.6959: real time 8.7102
--------------------------------------------
LOOP: cpu time 63.8440: real time 63.9680
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 = -22.47753250
---------------------------------------------------
free energy TOTEN = -22.47753250 eV
energy without entropy = -22.47753250
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 5.0135: real time 5.0215
HAMIL1: cpu time 12.8608: real time 12.8800
LRDIAG: cpu time 6.1141: real time 6.1211
LRDIIS: cpu time 28.6174: real time 28.6933
LRDIAG: cpu time 8.8487: real time 8.8694
MIXING: cpu time 0.0790: real time 0.0791
--------------------------------------------
LOOP: cpu time 66.6035: real time 66.7441
Broyden mixing:
rms(total) = 0.69591E+00 rms(broyden)= 0.69561E+00
rms(prec ) = 0.82015E+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 = -23.06732752
---------------------------------------------------
free energy TOTEN = -23.06732752 eV
energy without entropy = -23.06732752
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 5.1204: real time 5.1300
HAMIL1: cpu time 13.1423: real time 13.1618
LRDIAG: cpu time 6.1262: real time 6.1343
LRDIIS: cpu time 29.0384: real time 29.1127
LRDIAG: cpu time 5.7359: real time 5.7433
MIXING: cpu time 0.0701: real time 0.0702
--------------------------------------------
LOOP: cpu time 64.2858: real time 64.4138
Broyden mixing:
rms(total) = 0.41084E+00 rms(broyden)= 0.41082E+00
rms(prec ) = 0.47805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3589
2.3589
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43841868
-V(xc)+E(xc) XCENC = 0.25267695
PAW double counting = 1.95224669 -1.95008626
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.23338412
---------------------------------------------------
free energy TOTEN = -22.41696542 eV
energy without entropy = -22.41696542
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 4.9800: real time 4.9949
HAMIL1: cpu time 12.5303: real time 12.5547
LRDIAG: cpu time 6.1325: real time 6.1435
LRDIIS: cpu time 29.3598: real time 29.4342
LRDIAG: cpu time 5.7472: real time 5.7543
MIXING: cpu time 0.0349: real time 0.0350
--------------------------------------------
LOOP: cpu time 63.7271: real time 63.8670
Broyden mixing:
rms(total) = 0.64029E-01 rms(broyden)= 0.64023E-01
rms(prec ) = 0.72733E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2186
2.0585 2.3788
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33011837
-V(xc)+E(xc) XCENC = 1.41730074
PAW double counting = 10.44985006 -10.43651857
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.42725221
---------------------------------------------------
free energy TOTEN = -22.32673835 eV
energy without entropy = -22.32673835
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 4.5325: real time 4.5413
HAMIL1: cpu time 12.9308: real time 12.9603
LRDIAG: cpu time 6.1355: real time 6.1453
LRDIIS: cpu time 29.4861: real time 29.5569
LRDIAG: cpu time 5.7801: real time 5.7844
MIXING: cpu time 0.0875: real time 0.0877
--------------------------------------------
LOOP: cpu time 64.0315: real time 64.1591
Broyden mixing:
rms(total) = 0.76868E-02 rms(broyden)= 0.76849E-02
rms(prec ) = 0.83894E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0150
1.4761 2.4665 2.1023
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40614858
-V(xc)+E(xc) XCENC = 1.54846598
PAW double counting = 10.35483890 -10.33935043
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52042735
---------------------------------------------------
free energy TOTEN = -22.36262148 eV
energy without entropy = -22.36262148
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 5.0312: real time 5.0377
HAMIL1: cpu time 12.5353: real time 12.5546
LRDIAG: cpu time 6.1308: real time 6.1374
LRDIIS: cpu time 30.3043: real time 30.3692
LRDIAG: cpu time 5.7637: real time 5.7678
MIXING: cpu time 0.0817: real time 0.0819
--------------------------------------------
LOOP: cpu time 64.9130: real time 65.0192
Broyden mixing:
rms(total) = 0.37191E-02 rms(broyden)= 0.37184E-02
rms(prec ) = 0.39952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1101
1.0514 3.0191 1.8655 2.5042
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41832530
-V(xc)+E(xc) XCENC = 1.56205687
PAW double counting = 10.14984578 -10.13439822
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52688672
---------------------------------------------------
free energy TOTEN = -22.36770758 eV
energy without entropy = -22.36770758
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 5.1053: real time 5.1130
HAMIL1: cpu time 12.2099: real time 12.2250
LRDIAG: cpu time 6.1344: real time 6.1411
LRDIIS: cpu time 30.3511: real time 30.4154
LRDIAG: cpu time 5.7783: real time 5.7828
MIXING: cpu time 0.0740: real time 0.0742
--------------------------------------------
LOOP: cpu time 64.7336: real time 64.8381
Broyden mixing:
rms(total) = 0.76583E-03 rms(broyden)= 0.76560E-03
rms(prec ) = 0.90596E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8661
2.8302 2.4331 1.9784 0.9351 1.1539
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42180227
-V(xc)+E(xc) XCENC = 1.56855421
PAW double counting = 9.94865315 -9.93329962
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53325941
---------------------------------------------------
free energy TOTEN = -22.37115394 eV
energy without entropy = -22.37115394
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 4.3182: real time 4.3254
HAMIL1: cpu time 12.9117: real time 12.9354
LRDIAG: cpu time 6.1189: real time 6.1293
LRDIIS: cpu time 31.0547: real time 31.1279
LRDIAG: cpu time 5.6341: real time 5.6406
MIXING: cpu time 0.0838: real time 0.0840
--------------------------------------------
LOOP: cpu time 65.0106: real time 65.1340
Broyden mixing:
rms(total) = 0.20597E-03 rms(broyden)= 0.20585E-03
rms(prec ) = 0.24093E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8672
2.9031 2.4546 1.9444 1.9444 0.9782 0.9782
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42453563
-V(xc)+E(xc) XCENC = 1.56930375
PAW double counting = 9.97338943 -9.95802790
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53114445
---------------------------------------------------
free energy TOTEN = -22.37101480 eV
energy without entropy = -22.37101480
----------------------------------------- Iteration 2( 9) ---------------------------------------
POT+DIJ: cpu time 4.8525: real time 4.8584
HAMIL1: cpu time 12.4864: real time 12.5070
LRDIAG: cpu time 5.8474: real time 5.8564
LRDIIS: cpu time 31.1160: real time 31.1806
LRDIAG: cpu time 5.4784: real time 5.4805
MIXING: cpu time 0.0881: real time 0.0881
--------------------------------------------
LOOP: cpu time 64.8234: real time 64.9298
Broyden mixing:
rms(total) = 0.49812E-04 rms(broyden)= 0.49789E-04
rms(prec ) = 0.54496E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8231
2.8863 2.4988 2.3248 1.9164 1.1876 1.0190 0.9286
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42411131
-V(xc)+E(xc) XCENC = 1.56927481
PAW double counting = 9.97439429 -9.95902424
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53161401
---------------------------------------------------
free energy TOTEN = -22.37108046 eV
energy without entropy = -22.37108046
----------------------------------------- Iteration 2( 10) ---------------------------------------
POT+DIJ: cpu time 5.2118: real time 5.2179
HAMIL1: cpu time 12.5612: real time 12.5808
LRDIAG: cpu time 6.0096: real time 6.0171
LRDIIS: cpu time 32.8477: real time 32.8888
LRDIAG: cpu time 5.4121: real time 5.4142
MIXING: cpu time 0.0545: real time 0.0548
--------------------------------------------
LOOP: cpu time 67.4059: real time 67.4855
Broyden mixing:
rms(total) = 0.19343E-04 rms(broyden)= 0.19339E-04
rms(prec ) = 0.20958E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8267
2.9073 2.5993 2.4505 2.0163 1.6852 1.0347 0.9604 0.9604
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42411470
-V(xc)+E(xc) XCENC = 1.56925746
PAW double counting = 9.97532947 -9.95995883
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53159995
---------------------------------------------------
free energy TOTEN = -22.37108656 eV
energy without entropy = -22.37108656
----------------------------------------- Iteration 2( 11) ---------------------------------------
POT+DIJ: cpu time 4.1700: real time 4.1765
HAMIL1: cpu time 12.3338: real time 12.3511
LRDIAG: cpu time 6.1584: real time 6.1660
LRDIIS: cpu time 34.3643: real time 34.4130
LRDIAG: cpu time 5.7139: real time 5.7161
MIXING: cpu time 0.0250: real time 0.0251
--------------------------------------------
LOOP: cpu time 67.6001: real time 67.6891
Broyden mixing:
rms(total) = 0.76768E-05 rms(broyden)= 0.76758E-05
rms(prec ) = 0.91813E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7878
2.9163 2.7345 2.4383 2.1001 1.8980 1.0838 1.0838 0.9574 0.8778
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42409806
-V(xc)+E(xc) XCENC = 1.56926309
PAW double counting = 9.97628716 -9.96091539
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53162584
---------------------------------------------------
free energy TOTEN = -22.37108904 eV
energy without entropy = -22.37108904
----------------------------------------- Iteration 2( 12) ---------------------------------------
POT+DIJ: cpu time 4.0966: real time 4.1051
HAMIL1: cpu time 12.0736: real time 12.0927
LRDIAG: cpu time 5.6106: real time 5.6143
LRDIIS: cpu time 35.8165: real time 35.8872
LRDIAG: cpu time 5.6486: real time 5.6497
MIXING: cpu time 0.0689: real time 0.0689
--------------------------------------------
LOOP: cpu time 68.3919: real time 68.4978
Broyden mixing:
rms(total) = 0.16100E-05 rms(broyden)= 0.16090E-05
rms(prec ) = 0.17857E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7188
2.9253 2.7035 2.4312 2.1535 1.8901 1.1544 1.1544 0.9171 0.9171 0.9413
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42410467
-V(xc)+E(xc) XCENC = 1.56926241
PAW double counting = 9.97631119 -9.96093965
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53161894
---------------------------------------------------
free energy TOTEN = -22.37108968 eV
energy without entropy = -22.37108968
----------------------------------------- Iteration 2( 13) ---------------------------------------
POT+DIJ: cpu time 4.6203: real time 4.6249
HAMIL1: cpu time 12.3997: real time 12.4107
LRDIAG: cpu time 5.7328: real time 5.7373
LRDIIS: cpu time 36.8283: real time 36.8839
LRDIAG: cpu time 6.1022: real time 6.1061
MIXING: cpu time 0.0858: real time 0.0861
--------------------------------------------
LOOP: cpu time 70.8520: real time 70.9380
Broyden mixing:
rms(total) = 0.12824E-05 rms(broyden)= 0.12823E-05
rms(prec ) = 0.14811E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6591
2.9286 2.7097 2.4276 2.1861 1.8907 1.3119 1.2222 0.9646 0.9646 0.9387
0.7052
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42410585
-V(xc)+E(xc) XCENC = 1.56926305
PAW double counting = 9.97630989 -9.96093840
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53161841
---------------------------------------------------
free energy TOTEN = -22.37108972 eV
energy without entropy = -22.37108972
----------------------------------------- Iteration 2( 14) ---------------------------------------
POT+DIJ: cpu time 4.1733: real time 4.1795
HAMIL1: cpu time 12.3039: real time 12.3220
LRDIAG: cpu time 5.7206: real time 5.7277
LRDIIS: cpu time 37.4343: real time 37.4915
LRDIAG: cpu time 6.0446: real time 6.0475
MIXING: cpu time 0.0932: real time 0.0934
--------------------------------------------
LOOP: cpu time 70.9987: real time 71.0953
Broyden mixing:
rms(total) = 0.62649E-06 rms(broyden)= 0.62638E-06
rms(prec ) = 0.69400E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6108
2.9394 2.7247 2.4237 2.1962 1.8742 1.5850 1.2115 0.9891 0.9891 0.9367
0.8239 0.6360
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42410708
-V(xc)+E(xc) XCENC = 1.56926326
PAW double counting = 9.97630830 -9.96093681
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53161747
---------------------------------------------------
free energy TOTEN = -22.37108979 eV
energy without entropy = -22.37108979
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.001 44.341 -0.000
dielectric tensor component 2 : 0.000 7.006 -0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0318: real time 0.0319
FORNL : cpu time 15.5930: real time 15.5996
STRESS: cpu time 25.0925: real time 25.1193
FORCOR: cpu time 0.0662: real time 0.0662
OFIELD: cpu time 0.0118: real time 0.0119
FORLOC: cpu time 0.0303: real time 0.0304
FORNL : cpu time 15.6388: real time 15.6463
STRESS: cpu time 25.4944: real time 25.5244
FORCOR: cpu time 0.0654: real time 0.0654
OFIELD: cpu time 0.0080: real time 0.0080
FORNLD: cpu time 731.3930: real time 732.5296
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
0.00073 -1.30240 0.00088 ( -0.00002 -0.01156 0.00000)
-1.30243 0.00148 48.57815 ( -0.01156 -0.00001 1.91262)
0.00095 48.57815 0.00004 ( 0.00000 1.91262 -0.00001)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
0.00001 -0.01562 0.00001
-0.01562 0.00002 0.58263
0.00001 0.58263 0.00000
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.53551 0.89144 2.52649 0.00453 2.67174 -0.00003 ( 0.21286 4.00000)
1.53551 4.45721 7.58139 -0.00446 2.67168 0.00010 ( 0.21286 4.00000)
12.34396 0.00000 10.10826 -0.00001 2.67942 0.00019 ( 0.21280 4.00000)
12.34396 0.00000 5.05336 -0.00008 2.67935 -0.00030 ( 0.21280 4.00000)
12.34369 3.56576 2.52649 0.00441 2.67166 -0.00007 ( 0.21286 4.00000)
12.34369 1.78289 7.58139 -0.00447 2.67160 0.00001 ( 0.21286 4.00000)
1.53579 2.67433 10.10826 0.00007 2.67946 0.00032 ( 0.21280 4.00000)
1.53579 2.67433 5.05336 -0.00002 2.67938 -0.00032 ( 0.21280 4.00000)
1.53551 6.24009 2.52649 0.00457 2.67166 -0.00002 ( 0.21286 4.00000)
1.53551 9.80586 7.58139 -0.00454 2.67169 0.00004 ( 0.21286 4.00000)
12.34396 5.34865 10.10826 -0.00005 2.67941 0.00028 ( 0.21280 4.00000)
12.34396 5.34865 5.05336 -0.00010 2.67943 -0.00033 ( 0.21280 4.00000)
12.34369 8.91441 2.52649 0.00455 2.67170 0.00000 ( 0.21286 4.00000)
12.34369 7.13154 7.58139 -0.00454 2.67172 0.00008 ( 0.21286 4.00000)
1.53579 8.02298 10.10826 0.00005 2.67947 0.00025 ( 0.21280 4.00000)
1.53579 8.02298 5.05336 -0.00013 2.67933 -0.00025 ( 0.21280 4.00000)
4.62356 0.89144 2.52649 0.00447 2.67181 -0.00001 ( 0.21286 4.00000)
4.62356 4.45721 7.58139 -0.00451 2.67170 0.00006 ( 0.21286 4.00000)
3.07981 0.00000 10.10826 -0.00001 2.67933 0.00020 ( 0.21280 4.00000)
3.07981 0.00000 5.05336 -0.00015 2.67935 -0.00032 ( 0.21280 4.00000)
3.07954 3.56576 2.52649 0.00453 2.67167 -0.00001 ( 0.21286 4.00000)
3.07954 1.78289 7.58139 -0.00452 2.67170 0.00005 ( 0.21286 4.00000)
4.62384 2.67433 10.10826 0.00003 2.67955 0.00028 ( 0.21280 4.00000)
4.62384 2.67433 5.05336 -0.00011 2.67938 -0.00033 ( 0.21280 4.00000)
4.62356 6.24009 2.52649 0.00447 2.67166 -0.00005 ( 0.21286 4.00000)
4.62356 9.80586 7.58139 -0.00454 2.67164 0.00010 ( 0.21286 4.00000)
3.07981 5.34865 10.10826 0.00011 2.67940 0.00031 ( 0.21280 4.00000)
3.07981 5.34865 5.05336 0.00000 2.67939 -0.00031 ( 0.21280 4.00000)
3.07954 8.91441 2.52649 0.00450 2.67166 -0.00006 ( 0.21286 4.00000)
3.07954 7.13154 7.58139 -0.00459 2.67164 0.00004 ( 0.21286 4.00000)
4.62384 8.02298 10.10826 0.00003 2.67931 0.00033 ( 0.21280 4.00000)
4.62384 8.02298 5.05336 0.00000 2.67936 -0.00025 ( 0.21280 4.00000)
7.71161 0.89144 2.52649 0.00453 2.67174 -0.00008 ( 0.21286 4.00000)
7.71161 4.45721 7.58139 -0.00448 2.67161 0.00004 ( 0.21286 4.00000)
6.16786 0.00000 10.10826 0.00003 2.67942 0.00029 ( 0.21280 4.00000)
6.16786 0.00000 5.05336 -0.00003 2.67943 -0.00029 ( 0.21280 4.00000)
6.16759 3.56576 2.52649 0.00449 2.67168 0.00002 ( 0.21286 4.00000)
6.16759 1.78289 7.58139 -0.00446 2.67174 0.00007 ( 0.21286 4.00000)
7.71189 2.67433 10.10826 0.00004 2.67957 0.00030 ( 0.21280 4.00000)
7.71189 2.67433 5.05336 -0.00014 2.67945 -0.00021 ( 0.21280 4.00000)
7.71161 6.24009 2.52649 0.00454 2.67164 -0.00001 ( 0.21286 4.00000)
7.71161 9.80586 7.58139 -0.00446 2.67164 0.00003 ( 0.21286 4.00000)
6.16786 5.34865 10.10826 -0.00003 2.67939 0.00022 ( 0.21280 4.00000)
6.16786 5.34865 5.05336 -0.00012 2.67942 -0.00030 ( 0.21280 4.00000)
6.16759 8.91441 2.52649 0.00451 2.67159 -0.00012 ( 0.21286 4.00000)
6.16759 7.13154 7.58139 -0.00451 2.67168 0.00005 ( 0.21286 4.00000)
7.71189 8.02298 10.10826 -0.00003 2.67940 0.00026 ( 0.21280 4.00000)
7.71189 8.02298 5.05336 -0.00010 2.67933 -0.00028 ( 0.21280 4.00000)
10.79966 0.89144 2.52649 0.00444 2.67169 -0.00005 ( 0.21286 4.00000)
10.79966 4.45721 7.58139 -0.00460 2.67162 0.00010 ( 0.21286 4.00000)
9.25591 0.00000 10.10826 0.00014 2.67942 0.00029 ( 0.21280 4.00000)
9.25591 0.00000 5.05336 -0.00001 2.67940 -0.00026 ( 0.21280 4.00000)
9.25564 3.56576 2.52649 0.00443 2.67170 0.00001 ( 0.21286 4.00000)
9.25564 1.78289 7.58139 -0.00453 2.67169 0.00003 ( 0.21286 4.00000)
10.79994 2.67433 10.10826 0.00004 2.67941 0.00035 ( 0.21280 4.00000)
10.79994 2.67433 5.05336 -0.00009 2.67936 -0.00025 ( 0.21280 4.00000)
10.79966 6.24009 2.52649 0.00456 2.67164 -0.00006 ( 0.21286 4.00000)
10.79966 9.80586 7.58139 -0.00451 2.67173 0.00007 ( 0.21286 4.00000)
9.25591 5.34865 10.10826 -0.00004 2.67926 0.00027 ( 0.21280 4.00000)
9.25591 5.34865 5.05336 -0.00005 2.67934 -0.00036 ( 0.21280 4.00000)
9.25564 8.91441 2.52649 0.00452 2.67167 0.00002 ( 0.21286 4.00000)
9.25564 7.13154 7.58139 -0.00456 2.67165 0.00002 ( 0.21286 4.00000)
10.79994 8.02298 10.10826 -0.00001 2.67949 0.00024 ( 0.21280 4.00000)
10.79994 8.02298 5.05336 -0.00010 2.67934 -0.00035 ( 0.21280 4.00000)
1.56321 0.89144 4.42750 -0.00109 -2.69577 0.00043 ( -0.08975 4.00000)
1.56321 4.45721 9.48240 0.00086 -2.69547 -0.00037 ( -0.08975 4.00000)
0.02000 0.00000 1.89353 -0.00058 -2.65060 0.00009 ( -0.08959 4.00000)
0.02000 0.00000 6.94843 0.00038 -2.65080 0.00012 ( -0.08959 4.00000)
0.01918 3.56576 4.42750 -0.00112 -2.69582 0.00034 ( -0.08975 4.00000)
0.01918 1.78289 9.48240 0.00095 -2.69568 -0.00046 ( -0.08975 4.00000)
1.56402 2.67433 1.89353 -0.00052 -2.65047 -0.00022 ( -0.08959 4.00000)
1.56402 2.67433 6.94843 0.00031 -2.65089 0.00024 ( -0.08959 4.00000)
1.56321 6.24009 4.42750 -0.00100 -2.69568 0.00054 ( -0.08975 4.00000)
1.56321 9.80586 9.48240 0.00104 -2.69566 -0.00045 ( -0.08975 4.00000)
0.02000 5.34865 1.89353 -0.00049 -2.65044 -0.00011 ( -0.08959 4.00000)
0.02000 5.34865 6.94843 0.00026 -2.65074 0.00019 ( -0.08959 4.00000)
0.01918 8.91441 4.42750 -0.00111 -2.69573 0.00044 ( -0.08975 4.00000)
0.01918 7.13154 9.48240 0.00079 -2.69540 -0.00051 ( -0.08975 4.00000)
1.56402 8.02298 1.89353 -0.00030 -2.65046 -0.00014 ( -0.08959 4.00000)
1.56402 8.02298 6.94843 0.00037 -2.65071 0.00012 ( -0.08959 4.00000)
4.65126 0.89144 4.42750 -0.00108 -2.69563 0.00046 ( -0.08975 4.00000)
4.65126 4.45721 9.48240 0.00089 -2.69549 -0.00042 ( -0.08975 4.00000)
3.10805 0.00000 1.89353 -0.00050 -2.65052 0.00007 ( -0.08959 4.00000)
3.10805 0.00000 6.94843 0.00033 -2.65084 0.00011 ( -0.08959 4.00000)
3.10723 3.56576 4.42750 -0.00101 -2.69580 0.00040 ( -0.08975 4.00000)
3.10723 1.78289 9.48240 0.00089 -2.69560 -0.00045 ( -0.08975 4.00000)
4.65207 2.67433 1.89353 -0.00060 -2.65045 -0.00015 ( -0.08959 4.00000)
4.65207 2.67433 6.94843 0.00015 -2.65065 0.00005 ( -0.08959 4.00000)
4.65126 6.24009 4.42750 -0.00119 -2.69579 0.00055 ( -0.08975 4.00000)
4.65126 9.80586 9.48240 0.00092 -2.69553 -0.00053 ( -0.08975 4.00000)
3.10805 5.34865 1.89353 -0.00048 -2.65041 -0.00006 ( -0.08959 4.00000)
3.10805 5.34865 6.94843 0.00027 -2.65074 0.00007 ( -0.08959 4.00000)
3.10723 8.91441 4.42750 -0.00101 -2.69561 0.00057 ( -0.08975 4.00000)
3.10723 7.13154 9.48240 0.00086 -2.69554 -0.00049 ( -0.08975 4.00000)
4.65207 8.02298 1.89353 -0.00038 -2.65060 -0.00013 ( -0.08959 4.00000)
4.65207 8.02298 6.94843 0.00048 -2.65080 0.00013 ( -0.08959 4.00000)
7.73931 0.89144 4.42750 -0.00120 -2.69573 0.00059 ( -0.08975 4.00000)
7.73931 4.45721 9.48240 0.00109 -2.69552 -0.00041 ( -0.08975 4.00000)
6.19610 0.00000 1.89353 -0.00034 -2.65058 0.00005 ( -0.08959 4.00000)
6.19610 0.00000 6.94843 0.00027 -2.65052 0.00009 ( -0.08959 4.00000)
6.19528 3.56576 4.42750 -0.00104 -2.69563 0.00030 ( -0.08975 4.00000)
6.19528 1.78289 9.48240 0.00074 -2.69530 -0.00039 ( -0.08975 4.00000)
7.74012 2.67433 1.89353 -0.00041 -2.65058 -0.00012 ( -0.08959 4.00000)
7.74012 2.67433 6.94843 0.00011 -2.65061 0.00007 ( -0.08959 4.00000)
7.73931 6.24009 4.42750 -0.00110 -2.69555 0.00045 ( -0.08975 4.00000)
7.73931 9.80586 9.48240 0.00080 -2.69543 -0.00034 ( -0.08975 4.00000)
6.19610 5.34865 1.89353 -0.00049 -2.65064 -0.00009 ( -0.08959 4.00000)
6.19610 5.34865 6.94843 0.00022 -2.65081 0.00011 ( -0.08959 4.00000)
6.19528 8.91441 4.42750 -0.00113 -2.69583 0.00057 ( -0.08975 4.00000)
6.19528 7.13154 9.48240 0.00101 -2.69560 -0.00038 ( -0.08975 4.00000)
7.74012 8.02298 1.89353 -0.00049 -2.65062 -0.00001 ( -0.08959 4.00000)
7.74012 8.02298 6.94843 0.00019 -2.65090 0.00011 ( -0.08959 4.00000)
10.82736 0.89144 4.42750 -0.00113 -2.69583 0.00043 ( -0.08975 4.00000)
10.82736 4.45721 9.48240 0.00101 -2.69573 -0.00046 ( -0.08975 4.00000)
9.28415 0.00000 1.89353 -0.00048 -2.65042 0.00001 ( -0.08959 4.00000)
9.28415 0.00000 6.94843 0.00019 -2.65078 0.00006 ( -0.08959 4.00000)
9.28333 3.56576 4.42750 -0.00106 -2.69560 0.00046 ( -0.08975 4.00000)
9.28333 1.78289 9.48240 0.00087 -2.69550 -0.00058 ( -0.08975 4.00000)
10.82817 2.67433 1.89353 -0.00042 -2.65052 -0.00010 ( -0.08959 4.00000)
10.82817 2.67433 6.94843 0.00028 -2.65095 0.00005 ( -0.08959 4.00000)
10.82736 6.24009 4.42750 -0.00106 -2.69569 0.00054 ( -0.08975 4.00000)
10.82736 9.80586 9.48240 0.00076 -2.69525 -0.00037 ( -0.08975 4.00000)
9.28415 5.34865 1.89353 -0.00041 -2.65064 -0.00016 ( -0.08959 4.00000)
9.28415 5.34865 6.94843 0.00037 -2.65074 0.00015 ( -0.08959 4.00000)
9.28333 8.91441 4.42750 -0.00103 -2.69574 0.00057 ( -0.08975 4.00000)
9.28333 7.13154 9.48240 0.00101 -2.69544 -0.00054 ( -0.08975 4.00000)
10.82817 8.02298 1.89353 -0.00061 -2.65052 -0.00008 ( -0.08959 4.00000)
10.82817 8.02298 6.94843 0.00036 -2.65047 -0.00002 ( -0.08959 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00688 0.15443 0.00102
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 2.3461: real time 2.3513
HAMIL1: cpu time 11.1602: real time 11.1823
LRDIAG: cpu time 5.1542: real time 5.1603
LRDIIS: cpu time 29.7058: real time 29.7434
LRDIAG: cpu time 6.9369: real time 6.9431
--------------------------------------------
LOOP: cpu time 55.3033: real time 55.3805
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 = -23.41625443
---------------------------------------------------
free energy TOTEN = -23.41625443 eV
energy without entropy = -23.41625443
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 2.6222: real time 2.6267
HAMIL1: cpu time 11.1820: real time 11.1936
LRDIAG: cpu time 5.1598: real time 5.1642
LRDIIS: cpu time 26.3630: real time 26.3959
LRDIAG: cpu time 6.9652: real time 6.9742
MIXING: cpu time 0.0318: real time 0.0318
--------------------------------------------
LOOP: cpu time 56.9416: real time 57.0108
Broyden mixing:
rms(total) = 0.70079E+00 rms(broyden)= 0.70039E+00
rms(prec ) = 0.82266E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.00000000
-V(xc)+E(xc) XCENC = -0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -24.14420087
---------------------------------------------------
free energy TOTEN = -24.14420087 eV
energy without entropy = -24.14420087
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 2.4223: real time 2.4261
HAMIL1: cpu time 11.2945: real time 11.3206
LRDIAG: cpu time 5.1321: real time 5.1415
LRDIIS: cpu time 26.6651: real time 26.7089
LRDIAG: cpu time 5.0606: real time 5.0694
MIXING: cpu time 0.0306: real time 0.0307
--------------------------------------------
LOOP: cpu time 55.2903: real time 55.3901
Broyden mixing:
rms(total) = 0.41484E+00 rms(broyden)= 0.41482E+00
rms(prec ) = 0.48110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3721
2.3721
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43528301
-V(xc)+E(xc) XCENC = 0.25515661
PAW double counting = 1.95309177 -1.95071542
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.34377915
---------------------------------------------------
free energy TOTEN = -23.52152921 eV
energy without entropy = -23.52152921
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 2.3753: real time 2.3806
HAMIL1: cpu time 11.1669: real time 11.1843
LRDIAG: cpu time 5.1573: real time 5.1642
LRDIIS: cpu time 27.2330: real time 27.2873
LRDIAG: cpu time 5.0928: real time 5.1027
MIXING: cpu time 0.0172: real time 0.0172
--------------------------------------------
LOOP: cpu time 55.6452: real time 55.7462
Broyden mixing:
rms(total) = 0.62745E-01 rms(broyden)= 0.62741E-01
rms(prec ) = 0.71393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1965
1.9968 2.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33701050
-V(xc)+E(xc) XCENC = 1.44193290
PAW double counting = 10.67272592 -10.65808770
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.55920431
---------------------------------------------------
free energy TOTEN = -23.43964369 eV
energy without entropy = -23.43964369
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 2.3690: real time 2.3745
HAMIL1: cpu time 11.1705: real time 11.1924
LRDIAG: cpu time 5.1503: real time 5.1559
LRDIIS: cpu time 27.2216: real time 27.2674
LRDIAG: cpu time 4.9984: real time 5.0051
MIXING: cpu time 0.0195: real time 0.0195
--------------------------------------------
LOOP: cpu time 55.5578: real time 55.6509
Broyden mixing:
rms(total) = 0.92133E-02 rms(broyden)= 0.92112E-02
rms(prec ) = 0.10210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9991
1.4364 2.4405 2.1204
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41240795
-V(xc)+E(xc) XCENC = 1.56766820
PAW double counting = 10.74390872 -10.72714533
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64470519
---------------------------------------------------
free energy TOTEN = -23.47268155 eV
energy without entropy = -23.47268155
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 2.4561: real time 2.4609
HAMIL1: cpu time 11.2912: real time 11.3085
LRDIAG: cpu time 5.1520: real time 5.1586
LRDIIS: cpu time 28.0424: real time 28.0918
LRDIAG: cpu time 4.9947: real time 5.0011
MIXING: cpu time 0.0180: real time 0.0180
--------------------------------------------
LOOP: cpu time 56.5672: real time 56.6560
Broyden mixing:
rms(total) = 0.37611E-02 rms(broyden)= 0.37603E-02
rms(prec ) = 0.40881E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8987
0.9963 2.4547 2.4547 1.6891
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42230222
-V(xc)+E(xc) XCENC = 1.58179071
PAW double counting = 10.53843736 -10.52167993
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65443291
---------------------------------------------------
free energy TOTEN = -23.47818699 eV
energy without entropy = -23.47818699
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 2.2927: real time 2.2954
HAMIL1: cpu time 11.1894: real time 11.2045
LRDIAG: cpu time 5.1720: real time 5.1785
LRDIIS: cpu time 28.3601: real time 28.4052
LRDIAG: cpu time 5.0181: real time 5.0244
MIXING: cpu time 0.0188: real time 0.0188
--------------------------------------------
LOOP: cpu time 56.6639: real time 56.7458
Broyden mixing:
rms(total) = 0.12976E-02 rms(broyden)= 0.12974E-02
rms(prec ) = 0.14940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8885
2.7844 2.4174 1.9843 0.9705 1.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42544923
-V(xc)+E(xc) XCENC = 1.58646526
PAW double counting = 10.41637074 -10.39967228
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65816481
---------------------------------------------------
free energy TOTEN = -23.48045032 eV
energy without entropy = -23.48045032
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 2.3400: real time 2.3441
HAMIL1: cpu time 11.1801: real time 11.1955
LRDIAG: cpu time 5.1461: real time 5.1519
LRDIIS: cpu time 28.7908: real time 28.8302
LRDIAG: cpu time 4.9947: real time 5.0005
MIXING: cpu time 0.0196: real time 0.0196
--------------------------------------------
LOOP: cpu time 57.0821: real time 57.1578
Broyden mixing:
rms(total) = 0.18662E-03 rms(broyden)= 0.18645E-03
rms(prec ) = 0.21373E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7877
2.8692 2.4534 1.9315 1.3953 1.0384 1.0384
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42981486
-V(xc)+E(xc) XCENC = 1.58978550
PAW double counting = 10.36972488 -10.35305338
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65819392
---------------------------------------------------
free energy TOTEN = -23.48155178 eV
energy without entropy = -23.48155178
----------------------------------------- Iteration 3( 9) ---------------------------------------
POT+DIJ: cpu time 2.3074: real time 2.3107
HAMIL1: cpu time 11.1868: real time 11.1985
LRDIAG: cpu time 5.1615: real time 5.1666
LRDIIS: cpu time 29.5244: real time 29.5488
LRDIAG: cpu time 5.0011: real time 5.0031
MIXING: cpu time 0.0196: real time 0.0196
--------------------------------------------
LOOP: cpu time 57.8065: real time 57.8556
Broyden mixing:
rms(total) = 0.94272E-04 rms(broyden)= 0.94254E-04
rms(prec ) = 0.10271E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8105
2.8538 2.3809 2.2760 1.8599 1.2868 1.0680 0.9480
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42948126
-V(xc)+E(xc) XCENC = 1.58977625
PAW double counting = 10.36613823 -10.34946465
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65860139
---------------------------------------------------
free energy TOTEN = -23.48163281 eV
energy without entropy = -23.48163281
----------------------------------------- Iteration 3( 10) ---------------------------------------
POT+DIJ: cpu time 2.3135: real time 2.3154
HAMIL1: cpu time 11.1870: real time 11.1962
LRDIAG: cpu time 5.1495: real time 5.1530
LRDIIS: cpu time 30.9633: real time 30.9947
LRDIAG: cpu time 5.0172: real time 5.0201
MIXING: cpu time 0.0218: real time 0.0218
--------------------------------------------
LOOP: cpu time 59.2662: real time 59.3179
Broyden mixing:
rms(total) = 0.27210E-04 rms(broyden)= 0.27203E-04
rms(prec ) = 0.32229E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8061
2.9548 2.5436 2.3496 2.0319 1.2972 1.2972 0.9870 0.9870
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42963002
-V(xc)+E(xc) XCENC = 1.58983588
PAW double counting = 10.36920981 -10.35253272
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65852383
---------------------------------------------------
free energy TOTEN = -23.48164087 eV
energy without entropy = -23.48164087
----------------------------------------- Iteration 3( 11) ---------------------------------------
POT+DIJ: cpu time 2.3993: real time 2.4012
HAMIL1: cpu time 11.1819: real time 11.1911
LRDIAG: cpu time 5.1480: real time 5.1521
LRDIIS: cpu time 32.0767: real time 32.1083
LRDIAG: cpu time 4.9966: real time 5.0006
MIXING: cpu time 0.0210: real time 0.0211
--------------------------------------------
LOOP: cpu time 60.4329: real time 60.4876
Broyden mixing:
rms(total) = 0.16260E-04 rms(broyden)= 0.16258E-04
rms(prec ) = 0.20017E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7197
2.9467 2.6585 2.4217 1.9823 1.4053 1.2518 1.0588 0.9774 0.7744
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42955350
-V(xc)+E(xc) XCENC = 1.58982177
PAW double counting = 10.36960242 -10.35292430
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65859496
---------------------------------------------------
free energy TOTEN = -23.48164857 eV
energy without entropy = -23.48164857
----------------------------------------- Iteration 3( 12) ---------------------------------------
POT+DIJ: cpu time 2.3367: real time 2.3393
HAMIL1: cpu time 11.1870: real time 11.1986
LRDIAG: cpu time 5.1746: real time 5.1793
LRDIIS: cpu time 33.4276: real time 33.4572
LRDIAG: cpu time 5.0052: real time 5.0089
MIXING: cpu time 0.0224: real time 0.0224
--------------------------------------------
LOOP: cpu time 61.7688: real time 61.8245
Broyden mixing:
rms(total) = 0.44026E-05 rms(broyden)= 0.44014E-05
rms(prec ) = 0.51018E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7241
2.9706 2.6711 2.4453 2.0831 1.8625 1.3280 0.9911 0.9911 0.9492 0.9492
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42957494
-V(xc)+E(xc) XCENC = 1.58982467
PAW double counting = 10.36981295 -10.35313494
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65857524
---------------------------------------------------
free energy TOTEN = -23.48164750 eV
energy without entropy = -23.48164750
----------------------------------------- Iteration 3( 13) ---------------------------------------
POT+DIJ: cpu time 2.3649: real time 2.3705
HAMIL1: cpu time 11.1751: real time 11.1839
LRDIAG: cpu time 5.1556: real time 5.1605
LRDIIS: cpu time 34.9629: real time 34.9956
LRDIAG: cpu time 5.0092: real time 5.0122
MIXING: cpu time 0.0356: real time 0.0356
--------------------------------------------
LOOP: cpu time 63.3226: real time 63.3805
Broyden mixing:
rms(total) = 0.28699E-05 rms(broyden)= 0.28697E-05
rms(prec ) = 0.35958E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6946
3.0306 2.7439 2.4321 2.2719 1.9422 1.2581 1.2581 1.0124 1.0124 0.9587
0.7199
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42958246
-V(xc)+E(xc) XCENC = 1.58982744
PAW double counting = 10.36993218 -10.35325423
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65857056
---------------------------------------------------
free energy TOTEN = -23.48164762 eV
energy without entropy = -23.48164762
----------------------------------------- Iteration 3( 14) ---------------------------------------
POT+DIJ: cpu time 2.4367: real time 2.4396
HAMIL1: cpu time 11.3480: real time 11.3585
LRDIAG: cpu time 5.1805: real time 5.1850
LRDIIS: cpu time 35.7477: real time 35.7788
LRDIAG: cpu time 5.0034: real time 5.0085
MIXING: cpu time 0.0363: real time 0.0364
--------------------------------------------
LOOP: cpu time 64.3650: real time 64.4232
Broyden mixing:
rms(total) = 0.61636E-06 rms(broyden)= 0.61490E-06
rms(prec ) = 0.67287E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6411
3.0373 2.7763 2.4010 2.3097 1.9545 1.3106 1.3106 1.0299 1.0299 0.9453
0.8769 0.7107
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42958337
-V(xc)+E(xc) XCENC = 1.58982715
PAW double counting = 10.36993533 -10.35325745
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65856936
---------------------------------------------------
free energy TOTEN = -23.48164771 eV
energy without entropy = -23.48164771
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.176 -0.000 46.560
dielectric tensor component 3 : -0.024 -0.000 7.307
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0305: real time 0.0305
FORNL : cpu time 15.4791: real time 15.4897
STRESS: cpu time 23.2377: real time 23.2677
FORCOR: cpu time 0.0644: real time 0.0644
OFIELD: cpu time 0.0041: real time 0.0041
FORLOC: cpu time 0.0305: real time 0.0305
FORNL : cpu time 15.4838: real time 15.4925
STRESS: cpu time 23.4484: real time 23.4703
FORCOR: cpu time 0.0643: real time 0.0644
OFIELD: cpu time 0.0042: real time 0.0042
FORNLD: cpu time 523.7185: real time 524.6897
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
43.51993 -0.00126 -1.59764 ( 1.94607 0.00000 -0.04814)
-0.00123 43.49592 -0.00385 ( 0.00000 1.94812 -0.00000)
-1.59768 -0.00390-81.69014 ( -0.04814 -0.00000 -3.82451)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.52196 -0.00002 -0.01916
-0.00001 0.52167 -0.00005
-0.01916 -0.00005 -0.97976
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.53551 0.89144 2.52649 0.00400 0.00018 2.63064 ( 0.21286 4.00000)
1.53551 4.45721 7.58139 0.00395 -0.00003 2.63069 ( 0.21286 4.00000)
12.34396 0.00000 10.10826 0.00065 0.00014 2.90995 ( 0.21280 4.00000)
12.34396 0.00000 5.05336 0.00050 -0.00042 2.90996 ( 0.21280 4.00000)
12.34369 3.56576 2.52649 0.00407 0.00004 2.63066 ( 0.21286 4.00000)
12.34369 1.78289 7.58139 0.00401 -0.00005 2.63059 ( 0.21286 4.00000)
1.53579 2.67433 10.10826 0.00057 0.00034 2.91001 ( 0.21280 4.00000)
1.53579 2.67433 5.05336 0.00063 -0.00032 2.91006 ( 0.21280 4.00000)
1.53551 6.24009 2.52649 0.00405 0.00005 2.63067 ( 0.21286 4.00000)
1.53551 9.80586 7.58139 0.00389 -0.00007 2.63065 ( 0.21286 4.00000)
12.34396 5.34865 10.10826 0.00060 0.00022 2.91002 ( 0.21280 4.00000)
12.34396 5.34865 5.05336 0.00063 -0.00033 2.91001 ( 0.21280 4.00000)
12.34369 8.91441 2.52649 0.00385 0.00009 2.63063 ( 0.21286 4.00000)
12.34369 7.13154 7.58139 0.00403 -0.00012 2.63066 ( 0.21286 4.00000)
1.53579 8.02298 10.10826 0.00066 0.00042 2.90989 ( 0.21280 4.00000)
1.53579 8.02298 5.05336 0.00057 -0.00030 2.90992 ( 0.21280 4.00000)
4.62356 0.89144 2.52649 0.00398 0.00019 2.63062 ( 0.21286 4.00000)
4.62356 4.45721 7.58139 0.00391 -0.00006 2.63072 ( 0.21286 4.00000)
3.07981 0.00000 10.10826 0.00060 0.00029 2.90993 ( 0.21280 4.00000)
3.07981 0.00000 5.05336 0.00057 -0.00029 2.90998 ( 0.21280 4.00000)
3.07954 3.56576 2.52649 0.00402 0.00007 2.63076 ( 0.21286 4.00000)
3.07954 1.78289 7.58139 0.00390 -0.00000 2.63077 ( 0.21286 4.00000)
4.62384 2.67433 10.10826 0.00058 0.00035 2.91000 ( 0.21280 4.00000)
4.62384 2.67433 5.05336 0.00051 -0.00025 2.91001 ( 0.21280 4.00000)
4.62356 6.24009 2.52649 0.00397 0.00001 2.63062 ( 0.21286 4.00000)
4.62356 9.80586 7.58139 0.00394 -0.00011 2.63055 ( 0.21286 4.00000)
3.07981 5.34865 10.10826 0.00057 0.00021 2.90987 ( 0.21280 4.00000)
3.07981 5.34865 5.05336 0.00068 -0.00036 2.91002 ( 0.21280 4.00000)
3.07954 8.91441 2.52649 0.00391 0.00011 2.63063 ( 0.21286 4.00000)
3.07954 7.13154 7.58139 0.00391 -0.00007 2.63062 ( 0.21286 4.00000)
4.62384 8.02298 10.10826 0.00067 0.00028 2.90999 ( 0.21280 4.00000)
4.62384 8.02298 5.05336 0.00053 -0.00024 2.90995 ( 0.21280 4.00000)
7.71161 0.89144 2.52649 0.00404 0.00012 2.63068 ( 0.21286 4.00000)
7.71161 4.45721 7.58139 0.00405 -0.00009 2.63070 ( 0.21286 4.00000)
6.16786 0.00000 10.10826 0.00066 0.00024 2.90996 ( 0.21280 4.00000)
6.16786 0.00000 5.05336 0.00064 -0.00022 2.90996 ( 0.21280 4.00000)
6.16759 3.56576 2.52649 0.00397 0.00009 2.63066 ( 0.21286 4.00000)
6.16759 1.78289 7.58139 0.00391 0.00001 2.63067 ( 0.21286 4.00000)
7.71189 2.67433 10.10826 0.00060 0.00041 2.90991 ( 0.21280 4.00000)
7.71189 2.67433 5.05336 0.00048 -0.00027 2.90998 ( 0.21280 4.00000)
7.71161 6.24009 2.52649 0.00397 0.00011 2.63066 ( 0.21286 4.00000)
7.71161 9.80586 7.58139 0.00401 -0.00008 2.63078 ( 0.21286 4.00000)
6.16786 5.34865 10.10826 0.00057 0.00015 2.90999 ( 0.21280 4.00000)
6.16786 5.34865 5.05336 0.00052 -0.00040 2.91005 ( 0.21280 4.00000)
6.16759 8.91441 2.52649 0.00402 0.00001 2.63064 ( 0.21286 4.00000)
6.16759 7.13154 7.58139 0.00397 -0.00006 2.63060 ( 0.21286 4.00000)
7.71189 8.02298 10.10826 0.00072 0.00034 2.91007 ( 0.21280 4.00000)
7.71189 8.02298 5.05336 0.00060 -0.00026 2.91002 ( 0.21280 4.00000)
10.79966 0.89144 2.52649 0.00400 0.00011 2.63070 ( 0.21286 4.00000)
10.79966 4.45721 7.58139 0.00401 -0.00008 2.63063 ( 0.21286 4.00000)
9.25591 0.00000 10.10826 0.00065 0.00030 2.91003 ( 0.21280 4.00000)
9.25591 0.00000 5.05336 0.00056 -0.00039 2.90998 ( 0.21280 4.00000)
9.25564 3.56576 2.52649 0.00393 0.00012 2.63061 ( 0.21286 4.00000)
9.25564 1.78289 7.58139 0.00394 -0.00004 2.63057 ( 0.21286 4.00000)
10.79994 2.67433 10.10826 0.00058 0.00033 2.90992 ( 0.21280 4.00000)
10.79994 2.67433 5.05336 0.00062 -0.00028 2.90999 ( 0.21280 4.00000)
10.79966 6.24009 2.52649 0.00399 0.00008 2.63071 ( 0.21286 4.00000)
10.79966 9.80586 7.58139 0.00400 -0.00007 2.63072 ( 0.21286 4.00000)
9.25591 5.34865 10.10826 0.00049 0.00028 2.91004 ( 0.21280 4.00000)
9.25591 5.34865 5.05336 0.00074 -0.00037 2.91002 ( 0.21280 4.00000)
9.25564 8.91441 2.52649 0.00392 0.00003 2.63072 ( 0.21286 4.00000)
9.25564 7.13154 7.58139 0.00389 -0.00012 2.63066 ( 0.21286 4.00000)
10.79994 8.02298 10.10826 0.00064 0.00030 2.90995 ( 0.21280 4.00000)
10.79994 8.02298 5.05336 0.00061 -0.00019 2.90997 ( 0.21280 4.00000)
1.56321 0.89144 4.42750 0.00401 0.00015 -2.73289 ( -0.08975 4.00000)
1.56321 4.45721 9.48240 0.00394 -0.00007 -2.73266 ( -0.08975 4.00000)
0.02000 0.00000 1.89353 -0.00843 -0.00047 -2.80401 ( -0.08959 4.00000)
0.02000 0.00000 6.94843 -0.00863 0.00029 -2.80366 ( -0.08959 4.00000)
0.01918 3.56576 4.42750 0.00423 0.00007 -2.73274 ( -0.08975 4.00000)
0.01918 1.78289 9.48240 0.00408 -0.00003 -2.73277 ( -0.08975 4.00000)
1.56402 2.67433 1.89353 -0.00852 -0.00026 -2.80391 ( -0.08959 4.00000)
1.56402 2.67433 6.94843 -0.00830 0.00010 -2.80390 ( -0.08959 4.00000)
1.56321 6.24009 4.42750 0.00405 0.00012 -2.73291 ( -0.08975 4.00000)
1.56321 9.80586 9.48240 0.00388 -0.00020 -2.73278 ( -0.08975 4.00000)
0.02000 5.34865 1.89353 -0.00850 -0.00027 -2.80386 ( -0.08959 4.00000)
0.02000 5.34865 6.94843 -0.00842 0.00017 -2.80392 ( -0.08959 4.00000)
0.01918 8.91441 4.42750 0.00392 0.00028 -2.73280 ( -0.08975 4.00000)
0.01918 7.13154 9.48240 0.00391 -0.00016 -2.73290 ( -0.08975 4.00000)
1.56402 8.02298 1.89353 -0.00830 -0.00023 -2.80402 ( -0.08959 4.00000)
1.56402 8.02298 6.94843 -0.00836 0.00035 -2.80413 ( -0.08959 4.00000)
4.65126 0.89144 4.42750 0.00403 0.00009 -2.73273 ( -0.08975 4.00000)
4.65126 4.45721 9.48240 0.00402 -0.00010 -2.73273 ( -0.08975 4.00000)
3.10805 0.00000 1.89353 -0.00831 -0.00039 -2.80410 ( -0.08959 4.00000)
3.10805 0.00000 6.94843 -0.00842 0.00031 -2.80394 ( -0.08959 4.00000)
3.10723 3.56576 4.42750 0.00401 0.00006 -2.73299 ( -0.08975 4.00000)
3.10723 1.78289 9.48240 0.00406 -0.00003 -2.73284 ( -0.08975 4.00000)
4.65207 2.67433 1.89353 -0.00861 -0.00030 -2.80384 ( -0.08959 4.00000)
4.65207 2.67433 6.94843 -0.00846 0.00057 -2.80390 ( -0.08959 4.00000)
4.65126 6.24009 4.42750 0.00403 -0.00006 -2.73284 ( -0.08975 4.00000)
4.65126 9.80586 9.48240 0.00413 -0.00012 -2.73283 ( -0.08975 4.00000)
3.10805 5.34865 1.89353 -0.00823 -0.00033 -2.80393 ( -0.08959 4.00000)
3.10805 5.34865 6.94843 -0.00837 0.00026 -2.80391 ( -0.08959 4.00000)
3.10723 8.91441 4.42750 0.00392 0.00011 -2.73308 ( -0.08975 4.00000)
3.10723 7.13154 9.48240 0.00396 0.00001 -2.73298 ( -0.08975 4.00000)
4.65207 8.02298 1.89353 -0.00824 -0.00038 -2.80407 ( -0.08959 4.00000)
4.65207 8.02298 6.94843 -0.00852 0.00043 -2.80404 ( -0.08959 4.00000)
7.73931 0.89144 4.42750 0.00397 0.00018 -2.73285 ( -0.08975 4.00000)
7.73931 4.45721 9.48240 0.00415 -0.00018 -2.73284 ( -0.08975 4.00000)
6.19610 0.00000 1.89353 -0.00843 -0.00027 -2.80389 ( -0.08959 4.00000)
6.19610 0.00000 6.94843 -0.00829 0.00051 -2.80398 ( -0.08959 4.00000)
6.19528 3.56576 4.42750 0.00416 0.00012 -2.73276 ( -0.08975 4.00000)
6.19528 1.78289 9.48240 0.00385 -0.00008 -2.73286 ( -0.08975 4.00000)
7.74012 2.67433 1.89353 -0.00847 -0.00023 -2.80399 ( -0.08959 4.00000)
7.74012 2.67433 6.94843 -0.00834 0.00039 -2.80399 ( -0.08959 4.00000)
7.73931 6.24009 4.42750 0.00400 0.00029 -2.73284 ( -0.08975 4.00000)
7.73931 9.80586 9.48240 0.00395 -0.00020 -2.73255 ( -0.08975 4.00000)
6.19610 5.34865 1.89353 -0.00843 -0.00030 -2.80390 ( -0.08959 4.00000)
6.19610 5.34865 6.94843 -0.00843 0.00039 -2.80372 ( -0.08959 4.00000)
6.19528 8.91441 4.42750 0.00408 0.00009 -2.73277 ( -0.08975 4.00000)
6.19528 7.13154 9.48240 0.00398 0.00002 -2.73279 ( -0.08975 4.00000)
7.74012 8.02298 1.89353 -0.00824 -0.00027 -2.80391 ( -0.08959 4.00000)
7.74012 8.02298 6.94843 -0.00846 0.00040 -2.80405 ( -0.08959 4.00000)
10.82736 0.89144 4.42750 0.00425 0.00008 -2.73294 ( -0.08975 4.00000)
10.82736 4.45721 9.48240 0.00419 -0.00015 -2.73280 ( -0.08975 4.00000)
9.28415 0.00000 1.89353 -0.00841 -0.00015 -2.80385 ( -0.08959 4.00000)
9.28415 0.00000 6.94843 -0.00844 0.00029 -2.80385 ( -0.08959 4.00000)
9.28333 3.56576 4.42750 0.00402 0.00022 -2.73290 ( -0.08975 4.00000)
9.28333 1.78289 9.48240 0.00407 -0.00005 -2.73288 ( -0.08975 4.00000)
10.82817 2.67433 1.89353 -0.00847 -0.00026 -2.80392 ( -0.08959 4.00000)
10.82817 2.67433 6.94843 -0.00840 0.00034 -2.80400 ( -0.08959 4.00000)
10.82736 6.24009 4.42750 0.00400 0.00005 -2.73271 ( -0.08975 4.00000)
10.82736 9.80586 9.48240 0.00395 -0.00008 -2.73276 ( -0.08975 4.00000)
9.28415 5.34865 1.89353 -0.00841 -0.00032 -2.80400 ( -0.08959 4.00000)
9.28415 5.34865 6.94843 -0.00828 0.00023 -2.80380 ( -0.08959 4.00000)
9.28333 8.91441 4.42750 0.00391 0.00003 -2.73280 ( -0.08975 4.00000)
9.28333 7.13154 9.48240 0.00387 -0.00008 -2.73295 ( -0.08975 4.00000)
10.82817 8.02298 1.89353 -0.00835 -0.00035 -2.80395 ( -0.08959 4.00000)
10.82817 8.02298 6.94843 -0.00848 0.00060 -2.80397 ( -0.08959 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00585 0.00132 0.12417
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.017108 0.000122 -0.023832
0.000130 7.006382 -0.000056
-0.023840 -0.000034 7.306937
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.017108 0.000122 -0.023832
0.000130 7.006382 -0.000056
-0.023840 -0.000034 7.306937
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.41645 2.22429 1.73521 -0.00010 0.00074 48.68518
y 0.00073 0.00148 0.00004 -1.30243 48.57815 0.00088
z 43.51993 43.49592 -81.69014 -0.00123 -0.00390 -1.59764
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00499 0.02668 0.02081 -0.00000 0.00001 0.58391
y 0.00001 0.00002 0.00000 -0.01562 0.58263 0.00001
z 0.52196 0.52167 -0.97976 -0.00001 -0.00005 -0.01916
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 2.67386 0.00465 0.00253
2 0.00458 2.67053 -0.00004
3 0.00395 0.00017 2.62967
ion 2
1 2.67387 -0.00461 0.00263
2 -0.00441 2.67048 0.00009
3 0.00390 -0.00004 2.62972
ion 3
1 2.68140 0.00011 -0.00257
2 0.00005 2.67821 0.00018
3 0.00060 0.00013 2.90898
ion 4
1 2.68133 -0.00011 -0.00252
2 -0.00002 2.67814 -0.00031
3 0.00045 -0.00043 2.90899
ion 5
1 2.67393 0.00457 0.00261
2 0.00446 2.67045 -0.00008
3 0.00403 0.00003 2.62969
ion 6
1 2.67396 -0.00442 0.00250
2 -0.00441 2.67039 0.00001
3 0.00397 -0.00006 2.62962
ion 7
1 2.68139 0.00016 -0.00251
2 0.00013 2.67826 0.00032
3 0.00052 0.00033 2.90904
ion 8
1 2.68136 -0.00003 -0.00242
2 0.00004 2.67817 -0.00032
3 0.00059 -0.00033 2.90909
ion 9
1 2.67387 0.00451 0.00255
2 0.00463 2.67045 -0.00003
3 0.00400 0.00004 2.62970
ion 10
1 2.67388 -0.00448 0.00248
2 -0.00449 2.67048 0.00003
3 0.00384 -0.00008 2.62968
ion 11
1 2.68143 0.00006 -0.00251
2 -0.00000 2.67821 0.00027
3 0.00055 0.00021 2.90905
ion 12
1 2.68139 -0.00016 -0.00244
2 -0.00004 2.67822 -0.00034
3 0.00058 -0.00034 2.90904
ion 13
1 2.67382 0.00461 0.00254
2 0.00460 2.67050 -0.00000
3 0.00381 0.00008 2.62966
ion 14
1 2.67388 -0.00453 0.00257
2 -0.00449 2.67052 0.00007
3 0.00398 -0.00013 2.62969
ion 15
1 2.68135 0.00006 -0.00259
2 0.00011 2.67827 0.00024
3 0.00062 0.00041 2.90892
ion 16
1 2.68140 0.00003 -0.00258
2 -0.00007 2.67813 -0.00026
3 0.00053 -0.00031 2.90895
ion 17
1 2.67388 0.00465 0.00246
2 0.00452 2.67060 -0.00002
3 0.00394 0.00018 2.62965
ion 18
1 2.67394 -0.00457 0.00254
2 -0.00445 2.67049 0.00005
3 0.00387 -0.00007 2.62975
ion 19
1 2.68149 0.00017 -0.00246
2 0.00004 2.67812 0.00019
3 0.00056 0.00028 2.90896
ion 20
1 2.68136 -0.00007 -0.00252
2 -0.00010 2.67814 -0.00033
3 0.00052 -0.00030 2.90901
ion 21
1 2.67391 0.00452 0.00260
2 0.00459 2.67046 -0.00002
3 0.00397 0.00006 2.62978
ion 22
1 2.67382 -0.00443 0.00253
2 -0.00446 2.67049 0.00004
3 0.00385 -0.00001 2.62980
ion 23
1 2.68140 0.00010 -0.00258
2 0.00008 2.67834 0.00027
3 0.00053 0.00034 2.90903
ion 24
1 2.68132 0.00001 -0.00252
2 -0.00006 2.67817 -0.00034
3 0.00046 -0.00026 2.90904
ion 25
1 2.67397 0.00458 0.00258
2 0.00452 2.67046 -0.00006
3 0.00392 0.00000 2.62965
ion 26
1 2.67389 -0.00443 0.00252
2 -0.00449 2.67043 0.00009
3 0.00389 -0.00013 2.62958
ion 27
1 2.68137 0.00005 -0.00259
2 0.00016 2.67819 0.00031
3 0.00052 0.00020 2.90890
ion 28
1 2.68138 -0.00006 -0.00250
2 0.00006 2.67819 -0.00031
3 0.00063 -0.00037 2.90905
ion 29
1 2.67390 0.00461 0.00264
2 0.00455 2.67045 -0.00007
3 0.00386 0.00010 2.62966
ion 30
1 2.67385 -0.00454 0.00255
2 -0.00453 2.67044 0.00004
3 0.00387 -0.00008 2.62965
ion 31
1 2.68142 0.00017 -0.00257
2 0.00008 2.67811 0.00032
3 0.00063 0.00027 2.90902
ion 32
1 2.68133 -0.00001 -0.00252
2 0.00006 2.67816 -0.00026
3 0.00049 -0.00025 2.90898
ion 33
1 2.67388 0.00460 0.00258
2 0.00459 2.67054 -0.00009
3 0.00400 0.00011 2.62971
ion 34
1 2.67387 -0.00442 0.00259
2 -0.00443 2.67040 0.00003
3 0.00400 -0.00010 2.62973
ion 35
1 2.68148 -0.00001 -0.00249
2 0.00008 2.67821 0.00028
3 0.00061 0.00023 2.90899
ion 36
1 2.68142 -0.00016 -0.00250
2 0.00002 2.67823 -0.00030
3 0.00060 -0.00023 2.90899
ion 37
1 2.67386 0.00459 0.00249
2 0.00454 2.67048 0.00001
3 0.00392 0.00008 2.62969
ion 38
1 2.67375 -0.00455 0.00263
2 -0.00441 2.67053 0.00006
3 0.00386 -0.00000 2.62970
ion 39
1 2.68134 0.00005 -0.00265
2 0.00009 2.67836 0.00029
3 0.00055 0.00040 2.90894
ion 40
1 2.68140 -0.00011 -0.00257
2 -0.00008 2.67825 -0.00022
3 0.00044 -0.00028 2.90901
ion 41
1 2.67388 0.00455 0.00256
2 0.00459 2.67044 -0.00001
3 0.00393 0.00010 2.62969
ion 42
1 2.67385 -0.00450 0.00256
2 -0.00441 2.67043 0.00002
3 0.00396 -0.00009 2.62981
ion 43
1 2.68135 0.00008 -0.00254
2 0.00002 2.67818 0.00022
3 0.00052 0.00014 2.90902
ion 44
1 2.68136 -0.00003 -0.00257
2 -0.00007 2.67821 -0.00031
3 0.00047 -0.00041 2.90908
ion 45
1 2.67397 0.00468 0.00263
2 0.00456 2.67038 -0.00013
3 0.00398 0.00000 2.62967
ion 46
1 2.67387 -0.00451 0.00249
2 -0.00445 2.67047 0.00004
3 0.00393 -0.00007 2.62963
ion 47
1 2.68146 0.00013 -0.00252
2 0.00002 2.67820 0.00026
3 0.00067 0.00033 2.90910
ion 48
1 2.68139 -0.00007 -0.00246
2 -0.00004 2.67812 -0.00028
3 0.00055 -0.00027 2.90905
ion 49
1 2.67389 0.00464 0.00263
2 0.00450 2.67049 -0.00005
3 0.00395 0.00010 2.62973
ion 50
1 2.67389 -0.00455 0.00265
2 -0.00454 2.67042 0.00009
3 0.00397 -0.00009 2.62966
ion 51
1 2.68141 0.00005 -0.00251
2 0.00019 2.67822 0.00028
3 0.00060 0.00029 2.90906
ion 52
1 2.68141 0.00000 -0.00253
2 0.00005 2.67819 -0.00027
3 0.00052 -0.00040 2.90901
ion 53
1 2.67396 0.00460 0.00257
2 0.00449 2.67050 -0.00000
3 0.00389 0.00011 2.62964
ion 54
1 2.67394 -0.00455 0.00253
2 -0.00448 2.67048 0.00002
3 0.00389 -0.00005 2.62960
ion 55
1 2.68137 0.00020 -0.00258
2 0.00010 2.67820 0.00034
3 0.00053 0.00032 2.90895
ion 56
1 2.68138 -0.00014 -0.00256
2 -0.00004 2.67816 -0.00026
3 0.00057 -0.00029 2.90902
ion 57
1 2.67387 0.00454 0.00253
2 0.00461 2.67044 -0.00007
3 0.00394 0.00007 2.62974
ion 58
1 2.67390 -0.00451 0.00255
2 -0.00445 2.67052 0.00006
3 0.00395 -0.00008 2.62975
ion 59
1 2.68136 0.00008 -0.00241
2 0.00002 2.67805 0.00026
3 0.00045 0.00027 2.90907
ion 60
1 2.68139 0.00000 -0.00257
2 0.00000 2.67813 -0.00037
3 0.00069 -0.00038 2.90905
ion 61
1 2.67395 0.00462 0.00260
2 0.00458 2.67046 0.00001
3 0.00388 0.00002 2.62975
ion 62
1 2.67389 -0.00449 0.00253
2 -0.00451 2.67044 0.00001
3 0.00384 -0.00013 2.62969
ion 63
1 2.68144 0.00010 -0.00253
2 0.00004 2.67829 0.00023
3 0.00059 0.00029 2.90898
ion 64
1 2.68148 0.00003 -0.00252
2 -0.00005 2.67814 -0.00036
3 0.00057 -0.00020 2.90900
ion 65
1 -2.70000 -0.00091 0.00170
2 -0.00104 -2.69698 0.00042
3 0.00396 0.00014 -2.73386
ion 66
1 -2.70007 0.00089 0.00165
2 0.00091 -2.69668 -0.00038
3 0.00389 -0.00008 -2.73363
ion 67
1 -2.65520 -0.00026 -0.00178
2 -0.00052 -2.65181 0.00008
3 -0.00848 -0.00048 -2.80498
ion 68
1 -2.65521 0.00043 -0.00162
2 0.00044 -2.65200 0.00011
3 -0.00867 0.00028 -2.80463
ion 69
1 -2.69989 -0.00113 0.00165
2 -0.00106 -2.69703 0.00033
3 0.00418 0.00006 -2.73371
ion 70
1 -2.70007 0.00120 0.00149
2 0.00100 -2.69689 -0.00047
3 0.00404 -0.00004 -2.73375
ion 71
1 -2.65514 -0.00042 -0.00155
2 -0.00047 -2.65167 -0.00023
3 -0.00856 -0.00027 -2.80488
ion 72
1 -2.65526 0.00048 -0.00170
2 0.00036 -2.65209 0.00023
3 -0.00834 0.00009 -2.80487
ion 73
1 -2.69989 -0.00103 0.00171
2 -0.00095 -2.69689 0.00053
3 0.00401 0.00011 -2.73388
ion 74
1 -2.70027 0.00092 0.00157
2 0.00109 -2.69687 -0.00046
3 0.00384 -0.00021 -2.73375
ion 75
1 -2.65524 -0.00047 -0.00167
2 -0.00043 -2.65164 -0.00012
3 -0.00855 -0.00028 -2.80483
ion 76
1 -2.65529 0.00034 -0.00157
2 0.00031 -2.65194 0.00018
3 -0.00847 0.00016 -2.80489
ion 77
1 -2.69998 -0.00097 0.00152
2 -0.00106 -2.69694 0.00043
3 0.00387 0.00027 -2.73377
ion 78
1 -2.70010 0.00076 0.00165
2 0.00084 -2.69661 -0.00051
3 0.00387 -0.00017 -2.73387
ion 79
1 -2.65540 -0.00045 -0.00161
2 -0.00024 -2.65167 -0.00015
3 -0.00834 -0.00024 -2.80499
ion 80
1 -2.65516 0.00031 -0.00177
2 0.00042 -2.65192 0.00011
3 -0.00840 0.00034 -2.80510
ion 81
1 -2.69999 -0.00103 0.00163
2 -0.00102 -2.69684 0.00045
3 0.00399 0.00008 -2.73370
ion 82
1 -2.70005 0.00075 0.00170
2 0.00095 -2.69669 -0.00043
3 0.00397 -0.00011 -2.73370
ion 83
1 -2.65520 -0.00040 -0.00162
2 -0.00044 -2.65172 0.00006
3 -0.00835 -0.00040 -2.80507
ion 84
1 -2.65523 0.00043 -0.00182
2 0.00038 -2.65205 0.00010
3 -0.00846 0.00030 -2.80491
ion 85
1 -2.69992 -0.00099 0.00173
2 -0.00095 -2.69700 0.00040
3 0.00396 0.00005 -2.73396
ion 86
1 -2.70013 0.00085 0.00154
2 0.00095 -2.69681 -0.00046
3 0.00401 -0.00004 -2.73381
ion 87
1 -2.65514 -0.00037 -0.00164
2 -0.00054 -2.65165 -0.00016
3 -0.00866 -0.00031 -2.80481
ion 88
1 -2.65520 0.00036 -0.00175
2 0.00021 -2.65185 0.00005
3 -0.00851 0.00056 -2.80487
ion 89
1 -2.69991 -0.00110 0.00175
2 -0.00114 -2.69699 0.00054
3 0.00399 -0.00007 -2.73381
ion 90
1 -2.70022 0.00103 0.00159
2 0.00098 -2.69674 -0.00054
3 0.00408 -0.00013 -2.73380
ion 91
1 -2.65522 -0.00035 -0.00165
2 -0.00042 -2.65161 -0.00006
3 -0.00827 -0.00034 -2.80490
ion 92
1 -2.65518 0.00036 -0.00168
2 0.00032 -2.65195 0.00007
3 -0.00842 0.00025 -2.80488
ion 93
1 -2.70008 -0.00105 0.00161
2 -0.00095 -2.69682 0.00057
3 0.00388 0.00010 -2.73405
ion 94
1 -2.70012 0.00095 0.00163
2 0.00092 -2.69675 -0.00050
3 0.00392 -0.00000 -2.73395
ion 95
1 -2.65528 -0.00037 -0.00167
2 -0.00033 -2.65180 -0.00014
3 -0.00828 -0.00039 -2.80504
ion 96
1 -2.65526 0.00044 -0.00176
2 0.00054 -2.65201 0.00012
3 -0.00856 0.00042 -2.80501
ion 97
1 -2.69979 -0.00098 0.00173
2 -0.00114 -2.69694 0.00058
3 0.00393 0.00017 -2.73382
ion 98
1 -2.70007 0.00106 0.00175
2 0.00114 -2.69673 -0.00042
3 0.00410 -0.00019 -2.73381
ion 99
1 -2.65522 -0.00056 -0.00159
2 -0.00029 -2.65179 0.00004
3 -0.00847 -0.00028 -2.80486
ion 100
1 -2.65528 0.00021 -0.00168
2 0.00032 -2.65173 0.00008
3 -0.00834 0.00050 -2.80495
ion 101
1 -2.69988 -0.00095 0.00153
2 -0.00098 -2.69684 0.00029
3 0.00412 0.00011 -2.73373
ion 102
1 -2.70003 0.00094 0.00155
2 0.00080 -2.69651 -0.00040
3 0.00381 -0.00009 -2.73383
ion 103
1 -2.65530 -0.00044 -0.00156
2 -0.00035 -2.65178 -0.00013
3 -0.00851 -0.00024 -2.80496
ion 104
1 -2.65518 0.00041 -0.00172
2 0.00016 -2.65182 0.00007
3 -0.00838 0.00038 -2.80496
ion 105
1 -2.70002 -0.00104 0.00176
2 -0.00105 -2.69676 0.00044
3 0.00395 0.00028 -2.73381
ion 106
1 -2.70008 0.00090 0.00155
2 0.00085 -2.69664 -0.00035
3 0.00390 -0.00021 -2.73352
ion 107
1 -2.65531 -0.00035 -0.00165
2 -0.00043 -2.65185 -0.00010
3 -0.00848 -0.00031 -2.80487
ion 108
1 -2.65531 0.00026 -0.00158
2 0.00027 -2.65202 0.00010
3 -0.00848 0.00038 -2.80469
ion 109
1 -2.70005 -0.00102 0.00164
2 -0.00107 -2.69704 0.00056
3 0.00404 0.00008 -2.73374
ion 110
1 -2.70022 0.00100 0.00163
2 0.00107 -2.69680 -0.00039
3 0.00393 0.00001 -2.73376
ion 111
1 -2.65531 -0.00027 -0.00170
2 -0.00044 -2.65183 -0.00002
3 -0.00828 -0.00028 -2.80488
ion 112
1 -2.65534 0.00040 -0.00169
2 0.00024 -2.65211 0.00010
3 -0.00851 0.00038 -2.80502
ion 113
1 -2.69993 -0.00101 0.00166
2 -0.00108 -2.69704 0.00042
3 0.00420 0.00007 -2.73391
ion 114
1 -2.70008 0.00086 0.00168
2 0.00106 -2.69693 -0.00046
3 0.00415 -0.00016 -2.73377
ion 115
1 -2.65524 -0.00041 -0.00165
2 -0.00042 -2.65163 -0.00000
3 -0.00845 -0.00016 -2.80482
ion 116
1 -2.65527 0.00022 -0.00169
2 0.00025 -2.65199 0.00006
3 -0.00849 0.00028 -2.80482
ion 117
1 -2.69995 -0.00119 0.00151
2 -0.00100 -2.69680 0.00045
3 0.00398 0.00021 -2.73387
ion 118
1 -2.70018 0.00088 0.00164
2 0.00092 -2.69670 -0.00059
3 0.00403 -0.00006 -2.73386
ion 119
1 -2.65527 -0.00034 -0.00161
2 -0.00036 -2.65172 -0.00011
3 -0.00852 -0.00027 -2.80489
ion 120
1 -2.65532 0.00025 -0.00177
2 0.00033 -2.65216 0.00005
3 -0.00845 0.00033 -2.80497
ion 121
1 -2.70009 -0.00098 0.00169
2 -0.00100 -2.69689 0.00054
3 0.00396 0.00004 -2.73368
ion 122
1 -2.70012 0.00093 0.00157
2 0.00081 -2.69646 -0.00038
3 0.00391 -0.00009 -2.73373
ion 123
1 -2.65517 -0.00044 -0.00167
2 -0.00036 -2.65185 -0.00016
3 -0.00845 -0.00033 -2.80497
ion 124
1 -2.65524 0.00032 -0.00152
2 0.00043 -2.65195 0.00014
3 -0.00833 0.00022 -2.80477
ion 125
1 -2.69997 -0.00105 0.00172
2 -0.00098 -2.69695 0.00056
3 0.00386 0.00002 -2.73377
ion 126
1 -2.70017 0.00100 0.00159
2 0.00106 -2.69664 -0.00055
3 0.00383 -0.00009 -2.73392
ion 127
1 -2.65528 -0.00031 -0.00163
2 -0.00055 -2.65173 -0.00008
3 -0.00839 -0.00036 -2.80492
ion 128
1 -2.65503 0.00045 -0.00176
2 0.00041 -2.65168 -0.00003
3 -0.00853 0.00058 -2.80494
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 14329.5077: real time 14357.4217
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): 14378.455
User time (sec): 14197.842
System time (sec): 180.613
Elapsed time (sec): 14406.454
Maximum memory used (kb): 11811360.
Average memory used (kb): N/A
Minor page faults: 24397804
Major page faults: 0
Voluntary context switches: 272721
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