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ufo/test/raman-extract/job/23/OUTCAR
chn d584951fd7 fix raman, add test
2024-12-04 15:21:09 +08:00

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vasp.6.4.2 20Jul23 (build Jun 11 2024 05:00:41) complex
executed on LinuxNV date 2024.11.24 02:22:48
running 1 mpi-ranks, with 1 threads/rank, on 1 nodes
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
OpenACC runtime initialized ... 1 GPUs detected
--------------------------------------------------------------------------------------------------------
INCAR:
LWAVE = F
LCHARG = F
LELF = F
LEPSILON = T
LCALCEPS = F
PREC = Accurate
EDIFF = 1E-9
ISIF = 3
IBRION = -1
ISMEAR = 0
VOSKOWN = 1
ISYM = 0
LREAL = F
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
VRHFIN =Si: s2p2
LEXCH = PE
EATOM = 103.0669 eV, 7.5752 Ry
TITEL = PAW_PBE Si 05Jan2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 28.085; ZVAL = 4.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A)
ENMAX = 245.345; ENMIN = 184.009 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 322.069
DEXC = 0.000
RMAX = 1.950 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.993 radius for radial grids
RDEPT = 1.837 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -1785.8828 2.0000
2 0 0.50 -139.4969 2.0000
2 1 1.50 -95.5546 6.0000
3 0 0.50 -10.8127 2.0000
3 1 0.50 -4.0811 2.0000
3 2 1.50 -4.0817 0.0000
Description
l E TYP RCUT TYP RCUT
0 -10.8127223 23 1.900
0 -7.6451159 23 1.900
1 -4.0811372 23 1.900
1 2.4879257 23 1.900
2 -4.0817478 7 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
VRHFIN =C: s2p2
LEXCH = PE
EATOM = 147.1560 eV, 10.8157 Ry
TITEL = PAW_PBE C 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 12.011; ZVAL = 4.000 mass and valenz
RCORE = 1.500 outmost cutoff radius
RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 644.873
DEXC = 0.000
RMAX = 1.529 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.501 radius for radial grids
RDEPT = 1.300 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -273.3789 2.0000
2 0 0.50 -13.7508 2.0000
2 1 0.50 -5.2854 2.0000
3 2 1.50 -5.4423 0.0000
Description
l E TYP RCUT TYP RCUT
0 -13.7508458 23 1.200
0 -8.2022199 23 1.200
1 -5.2854383 23 1.500
1 34.0145650 23 1.500
2 -5.4423304 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: some random comment to make VASP happy
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
VTST: version 4.1, (05/19/21)
CHAIN: initializing optimizer
OPT: Using VASP Dynamics algorithm
CHAIN: Read ICHAIN 0
POSCAR: some random comment to make VASP happy
positions in direct lattice
No initial velocities read in
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.083 0.250- 71 1.90 67 1.90 83 1.90 65 1.90 8 3.08 4 3.08 20 3.08 13 3.09
29 3.09 21 3.09 5 3.09 17 3.09 49 3.09 7 3.09 3 3.09 19 3.09
2 0.125 0.417 0.749- 76 1.88 92 1.88 72 1.88 66 1.90 6 3.09 14 3.09 22 3.09 30 3.09
18 3.09 50 3.09 12 3.10 28 3.10 8 3.10 27 3.10 11 3.10 7 3.10
3 0.000 0.000 0.000- 67 1.87 74 1.89 122 1.89 70 1.89 7 3.09 15 3.09 55 3.09 63 3.09
19 3.09 51 3.09 13 3.09 49 3.09 1 3.09 58 3.10 10 3.10 6 3.10
4 0.000 0.000 0.499- 65 1.89 113 1.89 77 1.89 68 1.92 13 3.08 1 3.08 49 3.08 8 3.09
56 3.09 16 3.09 64 3.09 20 3.09 52 3.09 58 3.10 10 3.10 6 3.10
5 0.000 0.333 0.250- 75 1.90 71 1.90 119 1.90 69 1.90 12 3.08 8 3.08 56 3.08 9 3.09
57 3.09 1 3.09 49 3.09 21 3.09 53 3.09 11 3.09 7 3.09 55 3.09
6 0.000 0.167 0.749- 72 1.88 120 1.88 68 1.88 70 1.90 2 3.09 10 3.09 50 3.09 58 3.09
54 3.09 22 3.09 56 3.10 8 3.10 4 3.10 7 3.10 55 3.10 3 3.10
7 0.125 0.250 0.000- 71 1.87 70 1.89 86 1.89 66 1.89 3 3.09 11 3.09 19 3.09 27 3.09
23 3.09 55 3.09 1 3.09 21 3.09 5 3.09 22 3.10 6 3.10 2 3.10
8 0.125 0.250 0.499- 65 1.89 69 1.89 85 1.89 72 1.92 1 3.08 5 3.08 21 3.08 20 3.09
4 3.09 12 3.09 28 3.09 24 3.09 56 3.09 22 3.10 6 3.10 2 3.10
9 0.125 0.583 0.250- 79 1.90 75 1.90 91 1.90 73 1.90 16 3.08 12 3.08 28 3.08 5 3.09
21 3.09 13 3.09 29 3.09 25 3.09 57 3.09 15 3.09 27 3.09 11 3.09
10 0.125 0.917 0.749- 68 1.88 84 1.88 80 1.88 74 1.90 6 3.09 14 3.09 22 3.09 30 3.09
26 3.09 58 3.09 4 3.10 20 3.10 16 3.10 19 3.10 3 3.10 15 3.10
11 0.000 0.500 0.000- 75 1.87 66 1.89 114 1.89 78 1.89 7 3.09 15 3.09 55 3.09 63 3.09
59 3.09 27 3.09 5 3.09 9 3.09 57 3.09 2 3.10 50 3.10 14 3.10
12 0.000 0.500 0.499- 73 1.89 121 1.89 69 1.89 76 1.92 5 3.08 9 3.08 57 3.08 16 3.09
56 3.09 8 3.09 64 3.09 60 3.09 28 3.09 2 3.10 50 3.10 14 3.10
13 0.000 0.833 0.250- 67 1.90 79 1.90 127 1.90 77 1.90 4 3.08 16 3.08 64 3.08 49 3.09
1 3.09 57 3.09 9 3.09 61 3.09 29 3.09 3 3.09 63 3.09 15 3.09
14 0.000 0.667 0.749- 80 1.88 128 1.88 76 1.88 78 1.90 2 3.09 10 3.09 50 3.09 58 3.09
30 3.09 62 3.09 16 3.10 64 3.10 12 3.10 63 3.10 15 3.10 11 3.10
15 0.125 0.750 0.000- 79 1.87 78 1.89 94 1.89 74 1.89 3 3.09 11 3.09 19 3.09 27 3.09
31 3.09 63 3.09 9 3.09 13 3.09 29 3.09 14 3.10 30 3.10 10 3.10
16 0.125 0.750 0.499- 77 1.89 93 1.89 73 1.89 80 1.92 9 3.08 13 3.08 29 3.08 28 3.09
12 3.09 4 3.09 20 3.09 32 3.09 64 3.09 14 3.10 30 3.10 10 3.10
17 0.375 0.083 0.250- 87 1.90 83 1.90 99 1.90 81 1.90 24 3.08 20 3.08 36 3.08 29 3.09
45 3.09 37 3.09 21 3.09 33 3.09 1 3.09 23 3.09 35 3.09 19 3.09
18 0.375 0.417 0.749- 92 1.88 108 1.88 88 1.88 82 1.90 22 3.09 30 3.09 38 3.09 46 3.09
2 3.09 34 3.09 44 3.10 28 3.10 24 3.10 27 3.10 43 3.10 23 3.10
19 0.250 0.000 0.000- 83 1.87 74 1.89 90 1.89 86 1.89 7 3.09 15 3.09 23 3.09 31 3.09
3 3.09 35 3.09 29 3.09 1 3.09 17 3.09 26 3.10 10 3.10 22 3.10
20 0.250 0.000 0.499- 65 1.89 81 1.89 93 1.89 84 1.92 29 3.08 17 3.08 1 3.08 24 3.09
8 3.09 16 3.09 32 3.09 4 3.09 36 3.09 26 3.10 10 3.10 22 3.10
21 0.250 0.333 0.250- 91 1.90 87 1.90 71 1.90 85 1.90 28 3.08 24 3.08 8 3.08 25 3.09
9 3.09 17 3.09 1 3.09 5 3.09 37 3.09 27 3.09 23 3.09 7 3.09
22 0.250 0.167 0.749- 72 1.88 88 1.88 84 1.88 86 1.90 2 3.09 10 3.09 18 3.09 26 3.09
6 3.09 38 3.09 8 3.10 24 3.10 20 3.10 23 3.10 7 3.10 19 3.10
23 0.375 0.250 0.000- 87 1.87 86 1.89 102 1.89 82 1.89 19 3.09 27 3.09 35 3.09 43 3.09
39 3.09 7 3.09 17 3.09 21 3.09 37 3.09 22 3.10 38 3.10 18 3.10
24 0.375 0.250 0.499- 81 1.89 85 1.89 101 1.89 88 1.92 17 3.08 21 3.08 37 3.08 36 3.09
20 3.09 28 3.09 44 3.09 40 3.09 8 3.09 22 3.10 38 3.10 18 3.10
25 0.375 0.583 0.250- 95 1.90 91 1.90 107 1.90 89 1.90 32 3.08 28 3.08 44 3.08 21 3.09
37 3.09 29 3.09 45 3.09 9 3.09 41 3.09 31 3.09 27 3.09 43 3.09
26 0.375 0.917 0.749- 84 1.88 100 1.88 96 1.88 90 1.90 22 3.09 30 3.09 38 3.09 46 3.09
42 3.09 10 3.09 36 3.10 20 3.10 32 3.10 19 3.10 35 3.10 31 3.10
27 0.250 0.500 0.000- 91 1.87 82 1.89 66 1.89 94 1.89 7 3.09 15 3.09 23 3.09 31 3.09
11 3.09 43 3.09 21 3.09 9 3.09 25 3.09 18 3.10 2 3.10 30 3.10
28 0.250 0.500 0.499- 73 1.89 89 1.89 85 1.89 92 1.92 21 3.08 9 3.08 25 3.08 8 3.09
24 3.09 16 3.09 32 3.09 12 3.09 44 3.09 18 3.10 2 3.10 30 3.10
29 0.250 0.833 0.250- 83 1.90 79 1.90 95 1.90 93 1.90 20 3.08 16 3.08 32 3.08 1 3.09
17 3.09 25 3.09 9 3.09 13 3.09 45 3.09 19 3.09 15 3.09 31 3.09
30 0.250 0.667 0.749- 80 1.88 96 1.88 92 1.88 94 1.90 2 3.09 10 3.09 18 3.09 26 3.09
14 3.09 46 3.09 32 3.10 16 3.10 28 3.10 15 3.10 31 3.10 27 3.10
31 0.375 0.750 0.000- 95 1.87 94 1.89 110 1.89 90 1.89 19 3.09 27 3.09 35 3.09 43 3.09
15 3.09 47 3.09 25 3.09 45 3.09 29 3.09 46 3.10 30 3.10 26 3.10
32 0.375 0.750 0.499- 93 1.89 109 1.89 89 1.89 96 1.92 25 3.08 29 3.08 45 3.08 44 3.09
28 3.09 20 3.09 36 3.09 16 3.09 48 3.09 46 3.10 30 3.10 26 3.10
33 0.625 0.083 0.250- 103 1.90 99 1.90 115 1.90 97 1.90 40 3.08 36 3.08 52 3.08 45 3.09
61 3.09 53 3.09 37 3.09 49 3.09 17 3.09 39 3.09 51 3.09 35 3.09
34 0.625 0.417 0.749- 108 1.88 124 1.88 104 1.88 98 1.90 38 3.09 46 3.09 54 3.09 62 3.09
18 3.09 50 3.09 60 3.10 44 3.10 40 3.10 43 3.10 59 3.10 39 3.10
35 0.500 0.000 0.000- 99 1.87 90 1.89 106 1.89 102 1.89 23 3.09 31 3.09 39 3.09 47 3.09
19 3.09 51 3.09 45 3.09 17 3.09 33 3.09 42 3.10 26 3.10 38 3.10
36 0.500 0.000 0.499- 81 1.89 97 1.89 109 1.89 100 1.92 45 3.08 33 3.08 17 3.08 40 3.09
24 3.09 32 3.09 48 3.09 20 3.09 52 3.09 42 3.10 26 3.10 38 3.10
37 0.500 0.333 0.250- 107 1.90 103 1.90 87 1.90 101 1.90 44 3.08 40 3.08 24 3.08 41 3.09
25 3.09 33 3.09 17 3.09 21 3.09 53 3.09 43 3.09 39 3.09 23 3.09
38 0.500 0.167 0.749- 88 1.88 104 1.88 100 1.88 102 1.90 18 3.09 26 3.09 34 3.09 42 3.09
22 3.09 54 3.09 24 3.10 40 3.10 36 3.10 39 3.10 23 3.10 35 3.10
39 0.625 0.250 0.000- 103 1.87 102 1.89 118 1.89 98 1.89 35 3.09 43 3.09 51 3.09 59 3.09
55 3.09 23 3.09 33 3.09 37 3.09 53 3.09 38 3.10 54 3.10 34 3.10
40 0.625 0.250 0.499- 97 1.89 101 1.89 117 1.89 104 1.92 33 3.08 37 3.08 53 3.08 52 3.09
36 3.09 44 3.09 60 3.09 56 3.09 24 3.09 38 3.10 54 3.10 34 3.10
41 0.625 0.583 0.250- 111 1.90 107 1.90 123 1.90 105 1.90 48 3.08 44 3.08 60 3.08 37 3.09
53 3.09 45 3.09 61 3.09 25 3.09 57 3.09 47 3.09 43 3.09 59 3.09
42 0.625 0.917 0.749- 100 1.88 116 1.88 112 1.88 106 1.90 38 3.09 46 3.09 54 3.09 62 3.09
58 3.09 26 3.09 52 3.10 36 3.10 48 3.10 35 3.10 51 3.10 47 3.10
43 0.500 0.500 0.000- 107 1.87 98 1.89 82 1.89 110 1.89 23 3.09 31 3.09 39 3.09 47 3.09
27 3.09 59 3.09 37 3.09 25 3.09 41 3.09 34 3.10 18 3.10 46 3.10
44 0.500 0.500 0.499- 89 1.89 105 1.89 101 1.89 108 1.92 37 3.08 25 3.08 41 3.08 24 3.09
40 3.09 32 3.09 48 3.09 28 3.09 60 3.09 34 3.10 18 3.10 46 3.10
45 0.500 0.833 0.250- 99 1.90 95 1.90 111 1.90 109 1.90 36 3.08 32 3.08 48 3.08 17 3.09
33 3.09 41 3.09 25 3.09 29 3.09 61 3.09 35 3.09 31 3.09 47 3.09
46 0.500 0.667 0.749- 96 1.88 112 1.88 108 1.88 110 1.90 18 3.09 26 3.09 34 3.09 42 3.09
30 3.09 62 3.09 48 3.10 32 3.10 44 3.10 31 3.10 47 3.10 43 3.10
47 0.625 0.750 0.000- 111 1.87 110 1.89 126 1.89 106 1.89 35 3.09 43 3.09 51 3.09 59 3.09
31 3.09 63 3.09 41 3.09 61 3.09 45 3.09 62 3.10 46 3.10 42 3.10
48 0.625 0.750 0.499- 109 1.89 125 1.89 105 1.89 112 1.92 41 3.08 45 3.08 61 3.08 60 3.09
44 3.09 36 3.09 52 3.09 32 3.09 64 3.09 62 3.10 46 3.10 42 3.10
49 0.875 0.083 0.250- 119 1.90 115 1.90 67 1.90 113 1.90 56 3.08 52 3.08 4 3.08 13 3.09
61 3.09 5 3.09 53 3.09 1 3.09 33 3.09 55 3.09 51 3.09 3 3.09
50 0.875 0.417 0.749- 76 1.88 124 1.88 120 1.88 114 1.90 6 3.09 14 3.09 54 3.09 62 3.09
2 3.09 34 3.09 60 3.10 12 3.10 56 3.10 11 3.10 59 3.10 55 3.10
51 0.750 0.000 0.000- 115 1.87 106 1.89 122 1.89 118 1.89 39 3.09 47 3.09 55 3.09 63 3.09
3 3.09 35 3.09 61 3.09 49 3.09 33 3.09 42 3.10 58 3.10 54 3.10
52 0.750 0.000 0.499- 97 1.89 113 1.89 125 1.89 116 1.92 61 3.08 49 3.08 33 3.08 56 3.09
40 3.09 48 3.09 64 3.09 4 3.09 36 3.09 42 3.10 58 3.10 54 3.10
53 0.750 0.333 0.250- 123 1.90 119 1.90 103 1.90 117 1.90 60 3.08 56 3.08 40 3.08 57 3.09
41 3.09 49 3.09 33 3.09 5 3.09 37 3.09 59 3.09 39 3.09 55 3.09
54 0.750 0.167 0.749- 104 1.88 120 1.88 116 1.88 118 1.90 34 3.09 42 3.09 50 3.09 58 3.09
38 3.09 6 3.09 56 3.10 40 3.10 52 3.10 39 3.10 55 3.10 51 3.10
55 0.875 0.250 0.000- 119 1.87 118 1.89 70 1.89 114 1.89 3 3.09 11 3.09 51 3.09 59 3.09
7 3.09 39 3.09 49 3.09 53 3.09 5 3.09 54 3.10 6 3.10 50 3.10
56 0.875 0.250 0.499- 113 1.89 69 1.89 117 1.89 120 1.92 49 3.08 5 3.08 53 3.08 52 3.09
4 3.09 12 3.09 60 3.09 8 3.09 40 3.09 54 3.10 6 3.10 50 3.10
57 0.875 0.583 0.250- 127 1.90 123 1.90 75 1.90 121 1.90 64 3.08 60 3.08 12 3.08 53 3.09
5 3.09 61 3.09 13 3.09 9 3.09 41 3.09 63 3.09 11 3.09 59 3.09
58 0.875 0.917 0.749- 68 1.88 116 1.88 128 1.88 122 1.90 6 3.09 14 3.09 54 3.09 62 3.09
10 3.09 42 3.09 4 3.10 52 3.10 64 3.10 3 3.10 51 3.10 63 3.10
59 0.750 0.500 0.000- 123 1.87 114 1.89 98 1.89 126 1.89 39 3.09 47 3.09 55 3.09 63 3.09
43 3.09 11 3.09 53 3.09 57 3.09 41 3.09 34 3.10 50 3.10 62 3.10
60 0.750 0.500 0.499- 105 1.89 121 1.89 117 1.89 124 1.92 53 3.08 41 3.08 57 3.08 40 3.09
56 3.09 48 3.09 64 3.09 44 3.09 12 3.09 34 3.10 50 3.10 62 3.10
61 0.750 0.833 0.250- 115 1.90 111 1.90 127 1.90 125 1.90 52 3.08 48 3.08 64 3.08 33 3.09
49 3.09 57 3.09 41 3.09 45 3.09 13 3.09 51 3.09 63 3.09 47 3.09
62 0.750 0.667 0.749- 112 1.88 128 1.88 124 1.88 126 1.90 34 3.09 42 3.09 50 3.09 58 3.09
14 3.09 46 3.09 48 3.10 64 3.10 60 3.10 63 3.10 47 3.10 59 3.10
63 0.875 0.750 0.000- 127 1.87 126 1.89 78 1.89 122 1.89 3 3.09 11 3.09 51 3.09 59 3.09
15 3.09 47 3.09 57 3.09 13 3.09 61 3.09 14 3.10 62 3.10 58 3.10
64 0.875 0.750 0.499- 77 1.89 125 1.89 121 1.89 128 1.92 57 3.08 13 3.08 61 3.08 60 3.09
12 3.09 52 3.09 4 3.09 16 3.09 48 3.09 14 3.10 62 3.10 58 3.10
65 0.125 0.083 0.438- 8 1.89 4 1.89 20 1.89 1 1.90
66 0.125 0.417 0.937- 11 1.89 27 1.89 7 1.89 2 1.90
67 0.000 0.000 0.185- 3 1.87 13 1.90 1 1.90 49 1.90
68 0.000 1.000 0.689- 10 1.88 58 1.88 6 1.88 4 1.92
69 0.000 0.333 0.438- 8 1.89 56 1.89 12 1.89 5 1.90
70 0.000 0.167 0.937- 7 1.89 55 1.89 3 1.89 6 1.90
71 0.125 0.250 0.185- 7 1.87 1 1.90 5 1.90 21 1.90
72 0.125 0.250 0.689- 6 1.88 22 1.88 2 1.88 8 1.92
73 0.125 0.583 0.438- 12 1.89 28 1.89 16 1.89 9 1.90
74 0.125 0.917 0.937- 3 1.89 19 1.89 15 1.89 10 1.90
75 0.000 0.500 0.185- 11 1.87 5 1.90 9 1.90 57 1.90
76 0.000 0.500 0.689- 2 1.88 50 1.88 14 1.88 12 1.92
77 0.000 0.833 0.438- 16 1.89 64 1.89 4 1.89 13 1.90
78 0.000 0.667 0.937- 15 1.89 63 1.89 11 1.89 14 1.90
79 0.125 0.750 0.185- 15 1.87 9 1.90 13 1.90 29 1.90
80 0.125 0.750 0.689- 14 1.88 30 1.88 10 1.88 16 1.92
81 0.375 0.083 0.438- 24 1.89 20 1.89 36 1.89 17 1.90
82 0.375 0.417 0.937- 27 1.89 43 1.89 23 1.89 18 1.90
83 0.250 0.000 0.185- 19 1.87 29 1.90 1 1.90 17 1.90
84 0.250 1.000 0.689- 10 1.88 26 1.88 22 1.88 20 1.92
85 0.250 0.333 0.438- 8 1.89 24 1.89 28 1.89 21 1.90
86 0.250 0.167 0.937- 7 1.89 23 1.89 19 1.89 22 1.90
87 0.375 0.250 0.185- 23 1.87 17 1.90 21 1.90 37 1.90
88 0.375 0.250 0.689- 22 1.88 38 1.88 18 1.88 24 1.92
89 0.375 0.583 0.438- 28 1.89 44 1.89 32 1.89 25 1.90
90 0.375 0.917 0.937- 19 1.89 35 1.89 31 1.89 26 1.90
91 0.250 0.500 0.185- 27 1.87 21 1.90 25 1.90 9 1.90
92 0.250 0.500 0.689- 2 1.88 18 1.88 30 1.88 28 1.92
93 0.250 0.833 0.438- 16 1.89 32 1.89 20 1.89 29 1.90
94 0.250 0.667 0.937- 15 1.89 31 1.89 27 1.89 30 1.90
95 0.375 0.750 0.185- 31 1.87 25 1.90 29 1.90 45 1.90
96 0.375 0.750 0.689- 30 1.88 46 1.88 26 1.88 32 1.92
97 0.625 0.083 0.438- 40 1.89 36 1.89 52 1.89 33 1.90
98 0.625 0.417 0.937- 43 1.89 59 1.89 39 1.89 34 1.90
99 0.500 0.000 0.185- 35 1.87 45 1.90 17 1.90 33 1.90
100 0.500 1.000 0.689- 26 1.88 42 1.88 38 1.88 36 1.92
101 0.500 0.333 0.438- 24 1.89 40 1.89 44 1.89 37 1.90
102 0.500 0.167 0.937- 23 1.89 39 1.89 35 1.89 38 1.90
103 0.625 0.250 0.185- 39 1.87 33 1.90 37 1.90 53 1.90
104 0.625 0.250 0.689- 38 1.88 54 1.88 34 1.88 40 1.92
105 0.625 0.583 0.438- 44 1.89 60 1.89 48 1.89 41 1.90
106 0.625 0.917 0.937- 35 1.89 51 1.89 47 1.89 42 1.90
107 0.500 0.500 0.185- 43 1.87 37 1.90 41 1.90 25 1.90
108 0.500 0.500 0.689- 18 1.88 34 1.88 46 1.88 44 1.92
109 0.500 0.833 0.438- 32 1.89 48 1.89 36 1.89 45 1.90
110 0.500 0.667 0.937- 31 1.89 47 1.89 43 1.89 46 1.90
111 0.625 0.750 0.185- 47 1.87 41 1.90 45 1.90 61 1.90
112 0.625 0.750 0.689- 46 1.88 62 1.88 42 1.88 48 1.92
113 0.875 0.083 0.438- 56 1.89 52 1.89 4 1.89 49 1.90
114 0.875 0.417 0.937- 11 1.89 59 1.89 55 1.89 50 1.90
115 0.750 0.000 0.185- 51 1.87 61 1.90 33 1.90 49 1.90
116 0.750 1.000 0.689- 42 1.88 58 1.88 54 1.88 52 1.92
117 0.750 0.333 0.438- 40 1.89 56 1.89 60 1.89 53 1.90
118 0.750 0.167 0.937- 39 1.89 55 1.89 51 1.89 54 1.90
119 0.875 0.250 0.185- 55 1.87 49 1.90 53 1.90 5 1.90
120 0.875 0.250 0.689- 6 1.88 54 1.88 50 1.88 56 1.92
121 0.875 0.583 0.438- 12 1.89 60 1.89 64 1.89 57 1.90
122 0.875 0.917 0.937- 3 1.89 51 1.89 63 1.89 58 1.90
123 0.750 0.500 0.185- 59 1.87 53 1.90 57 1.90 41 1.90
124 0.750 0.500 0.689- 34 1.88 50 1.88 62 1.88 60 1.92
125 0.750 0.833 0.438- 48 1.89 64 1.89 52 1.89 61 1.90
126 0.750 0.667 0.937- 47 1.89 63 1.89 59 1.89 62 1.90
127 0.875 0.750 0.185- 63 1.87 57 1.90 61 1.90 13 1.90
128 0.875 0.750 0.689- 14 1.88 62 1.88 58 1.88 64 1.92
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1335.8603
direct lattice vectors reciprocal lattice vectors
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
length of vectors
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
position of ions in fractional coordinates (direct lattice)
0.125000000 0.083333600 0.250320000
0.125000000 0.416667000 0.749490000
0.000000000 0.000000000 0.000480000
0.000000000 0.000000152 0.499221000
0.000000000 0.333334000 0.250320000
0.000000000 0.166667000 0.749490000
0.125000000 0.250000000 0.000480000
0.125000000 0.250000000 0.499221000
0.125000000 0.583334000 0.250320000
0.125000000 0.916667000 0.749490000
0.000000000 0.500000000 0.000480000
0.000000000 0.500000000 0.499221000
0.000000000 0.833334000 0.250320000
0.000000000 0.666667000 0.749490000
0.125000000 0.750000000 0.000480000
0.125000000 0.750000000 0.499221000
0.375000000 0.083333600 0.250320000
0.375000000 0.416667000 0.749490000
0.250000000 0.000000000 0.000480000
0.250000000 0.000000152 0.499221000
0.250000000 0.333334000 0.250320000
0.250000000 0.166667000 0.749490000
0.375000000 0.250000000 0.000480000
0.375000000 0.250000000 0.499221000
0.375000000 0.583334000 0.250320000
0.375000000 0.916667000 0.749490000
0.250000000 0.500000000 0.000480000
0.250000000 0.500000000 0.499221000
0.250000000 0.833334000 0.250320000
0.250000000 0.666667000 0.749490000
0.375000000 0.750000000 0.000480000
0.375000000 0.750000000 0.499221000
0.625000000 0.083333600 0.250320000
0.625000000 0.416667000 0.749490000
0.500000000 0.000000000 0.000480000
0.500000000 0.000000152 0.499221000
0.500000000 0.333334000 0.250320000
0.500000000 0.166667000 0.749490000
0.625000000 0.250000000 0.000480000
0.625000000 0.250000000 0.499221000
0.625000000 0.583334000 0.250320000
0.625000000 0.916667000 0.749490000
0.500000000 0.500000000 0.000480000
0.500000000 0.500000000 0.499221000
0.500000000 0.833334000 0.250320000
0.500000000 0.666667000 0.749490000
0.625000000 0.750000000 0.000480000
0.625000000 0.750000000 0.499221000
0.875000000 0.083333600 0.250320000
0.875000000 0.416667000 0.749490000
0.750000000 0.000000000 0.000480000
0.750000000 0.000000152 0.499221000
0.750000000 0.333334000 0.250320000
0.750000000 0.166667000 0.749490000
0.875000000 0.250000000 0.000480000
0.875000000 0.250000000 0.499221000
0.875000000 0.583334000 0.250320000
0.875000000 0.916667000 0.749490000
0.750000000 0.500000000 0.000480000
0.750000000 0.500000000 0.499221000
0.750000000 0.833334000 0.250320000
0.750000000 0.666667000 0.749490000
0.875000000 0.750000000 0.000480000
0.875000000 0.750000000 0.499221000
0.125000000 0.083333500 0.438482000
0.125000000 0.416667000 0.937400000
0.000000000 0.000000000 0.185318000
0.000000000 0.999999698 0.689274000
0.000000000 0.333333000 0.438482000
0.000000000 0.166667000 0.937400000
0.125000000 0.250000000 0.185318000
0.125000000 0.250000000 0.689274000
0.125000000 0.583333000 0.438482000
0.125000000 0.916667000 0.937400000
0.000000000 0.500000000 0.185318000
0.000000000 0.500000000 0.689274000
0.000000000 0.833333000 0.438482000
0.000000000 0.666667000 0.937400000
0.125000000 0.750000000 0.185318000
0.125000000 0.750000000 0.689274000
0.375000000 0.083333500 0.438482000
0.375000000 0.416667000 0.937400000
0.250000000 0.000000000 0.185318000
0.250000000 0.999999698 0.689274000
0.250000000 0.333333000 0.438482000
0.250000000 0.166667000 0.937400000
0.375000000 0.250000000 0.185318000
0.375000000 0.250000000 0.689274000
0.375000000 0.583333000 0.438482000
0.375000000 0.916667000 0.937400000
0.250000000 0.500000000 0.185318000
0.250000000 0.500000000 0.689274000
0.250000000 0.833333000 0.438482000
0.250000000 0.666667000 0.937400000
0.375000000 0.750000000 0.185318000
0.375000000 0.750000000 0.689274000
0.625000000 0.083333500 0.438482000
0.625000000 0.416667000 0.937400000
0.500000000 0.000000000 0.185318000
0.500000000 0.999999698 0.689274000
0.500000000 0.333333000 0.438482000
0.500000000 0.166667000 0.937400000
0.625000000 0.250000000 0.185318000
0.625000000 0.250000000 0.689274000
0.625000000 0.583333000 0.438482000
0.625000000 0.916667000 0.937400000
0.500000000 0.500000000 0.185318000
0.500000000 0.500000000 0.689274000
0.500000000 0.833333000 0.438482000
0.500000000 0.666667000 0.937400000
0.625000000 0.750000000 0.185318000
0.625000000 0.750000000 0.689274000
0.875000000 0.083333500 0.438482000
0.875000000 0.416667000 0.937400000
0.750000000 0.000000000 0.185318000
0.750000000 0.999999698 0.689274000
0.750000000 0.333333000 0.438482000
0.750000000 0.166667000 0.937400000
0.875000000 0.250000000 0.185318000
0.875000000 0.250000000 0.689274000
0.875000000 0.583333000 0.438482000
0.875000000 0.916667000 0.937400000
0.750000000 0.500000000 0.185318000
0.750000000 0.500000000 0.689274000
0.750000000 0.833333000 0.438482000
0.750000000 0.666667000 0.937400000
0.875000000 0.750000000 0.185318000
0.875000000 0.750000000 0.689274000
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
----------------------------------------------------------------------------------------
KPOINTS: some comment make VASP happy
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.026985746 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.031160511 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.032971308 0.000000000 0.000000000 0.333333333
Length of vectors
0.026985746 0.031160511 0.032971308
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 14 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
0.000000 0.000000 0.333333 2.000000
0.333333 0.000000 0.333333 2.000000
-0.333333 0.000000 0.333333 2.000000
0.000000 0.333333 0.333333 2.000000
0.000000 -0.333333 0.333333 2.000000
0.333333 0.333333 0.333333 2.000000
-0.333333 -0.333333 0.333333 2.000000
-0.333333 0.333333 -0.333333 2.000000
0.333333 -0.333333 -0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.026986 0.000000 0.000000 2.000000
0.000000 0.031161 0.000000 2.000000
0.026986 0.031161 0.000000 2.000000
-0.026986 0.031161 0.000000 2.000000
0.000000 0.000000 0.032971 2.000000
0.026986 0.000000 0.032971 2.000000
-0.026986 0.000000 0.032971 2.000000
0.000000 0.031161 0.032971 2.000000
0.000000 -0.031161 0.032971 2.000000
0.026986 0.031161 0.032971 2.000000
-0.026986 -0.031161 0.032971 2.000000
-0.026986 0.031161 -0.032971 2.000000
0.026986 -0.031161 -0.032971 2.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 27 k-points in 1st BZ
the following 27 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.03703704 1 t-inv F
0.333333 0.000000 0.000000 0.03703704 2 t-inv F
0.000000 0.333333 0.000000 0.03703704 3 t-inv F
0.333333 0.333333 0.000000 0.03703704 4 t-inv F
-0.333333 0.333333 0.000000 0.03703704 5 t-inv F
0.000000 0.000000 0.333333 0.03703704 6 t-inv F
0.333333 0.000000 0.333333 0.03703704 7 t-inv F
-0.333333 0.000000 0.333333 0.03703704 8 t-inv F
0.000000 0.333333 0.333333 0.03703704 9 t-inv F
0.000000 -0.333333 0.333333 0.03703704 10 t-inv F
0.333333 0.333333 0.333333 0.03703704 11 t-inv F
-0.333333 -0.333333 0.333333 0.03703704 12 t-inv F
-0.333333 0.333333 -0.333333 0.03703704 13 t-inv F
0.333333 -0.333333 -0.333333 0.03703704 14 t-inv F
-0.333333 -0.000000 -0.000000 0.03703704 2 t-inv T
-0.000000 -0.333333 -0.000000 0.03703704 3 t-inv T
-0.333333 -0.333333 -0.000000 0.03703704 4 t-inv T
0.333333 -0.333333 -0.000000 0.03703704 5 t-inv T
-0.000000 -0.000000 -0.333333 0.03703704 6 t-inv T
-0.333333 -0.000000 -0.333333 0.03703704 7 t-inv T
0.333333 -0.000000 -0.333333 0.03703704 8 t-inv T
-0.000000 -0.333333 -0.333333 0.03703704 9 t-inv T
-0.000000 0.333333 -0.333333 0.03703704 10 t-inv T
-0.333333 -0.333333 -0.333333 0.03703704 11 t-inv T
0.333333 0.333333 -0.333333 0.03703704 12 t-inv T
0.333333 -0.333333 0.333333 0.03703704 13 t-inv T
-0.333333 0.333333 0.333333 0.03703704 14 t-inv T
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 321
number of dos NEDOS = 301 number of ions NIONS = 128
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 411600
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 10500
dimension x,y,z NGX = 84 NGY = 70 NGZ = 70
dimension x,y,z NGXF= 168 NGYF= 140 NGZF= 140
support grid NGXF= 168 NGYF= 140 NGZF= 140
ions per type = 64 64
NGX,Y,Z is equivalent to a cutoff of 11.31, 10.88, 11.51 a.u.
NGXF,Y,Z is equivalent to a cutoff of 22.61, 21.76, 23.02 a.u.
SYSTEM = unknown system
POSCAR = some random comment to make VASP happy
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 0 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 20.14 17.44 16.49*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-08 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000
Ionic relaxation
EDIFFG = 0.1E-07 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.349E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 12.01
Ionic Valenz
ZVAL = 4.00 4.00
Atomic Wigner-Seitz radii
RWIGS = -1.00 -1.00
virtual crystal weights
VCA = 1.00 1.00
NELECT = 512.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 0; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.78E-12 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 10.44 70.43
Fermi-wavevector in a.u.,A,eV,Ry = 1.189171 2.247208 19.240389 1.414129
Thomas-Fermi vector in A = 2.325285
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= T determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 65
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1335.86
direct lattice vectors reciprocal lattice vectors
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
length of vectors
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
old parameters found on file WAVECAR:
energy-cutoff : 400.00
volume of cell : 1325.19
direct lattice vectors reciprocal lattice vectors
12.319600105 0.000000000 0.000000000 0.081171466 0.000000000 0.000000000
0.000000000 10.669086456 0.000000000 0.000000000 0.093728737 0.000000000
0.000000000 0.000000000 10.082200050 0.000000000 0.000000000 0.099184701
length of vectors
k-points in units of 2pi/SCALE and weight: some comment make VASP happy
0.00000000 0.00000000 0.00000000 0.037
0.02698575 0.00000000 0.00000000 0.074
0.00000000 0.03116051 0.00000000 0.074
0.02698575 0.03116051 0.00000000 0.074
-0.02698575 0.03116051 0.00000000 0.074
0.00000000 0.00000000 0.03297131 0.074
0.02698575 0.00000000 0.03297131 0.074
-0.02698575 0.00000000 0.03297131 0.074
0.00000000 0.03116051 0.03297131 0.074
0.00000000 -0.03116051 0.03297131 0.074
0.02698575 0.03116051 0.03297131 0.074
-0.02698575 -0.03116051 0.03297131 0.074
-0.02698575 0.03116051 -0.03297131 0.074
0.02698575 -0.03116051 -0.03297131 0.074
k-points in reciprocal lattice and weights: some comment make VASP happy
0.00000000 0.00000000 0.00000000 0.037
0.33333333 0.00000000 0.00000000 0.074
0.00000000 0.33333333 0.00000000 0.074
0.33333333 0.33333333 0.00000000 0.074
-0.33333333 0.33333333 0.00000000 0.074
0.00000000 0.00000000 0.33333333 0.074
0.33333333 0.00000000 0.33333333 0.074
-0.33333333 0.00000000 0.33333333 0.074
0.00000000 0.33333333 0.33333333 0.074
0.00000000 -0.33333333 0.33333333 0.074
0.33333333 0.33333333 0.33333333 0.074
-0.33333333 -0.33333333 0.33333333 0.074
-0.33333333 0.33333333 -0.33333333 0.074
0.33333333 -0.33333333 -0.33333333 0.074
position of ions in fractional coordinates (direct lattice)
0.12500000 0.08333360 0.25032000
0.12500000 0.41666700 0.74949000
0.00000000 0.00000000 0.00048000
0.00000000 0.00000015 0.49922100
0.00000000 0.33333400 0.25032000
0.00000000 0.16666700 0.74949000
0.12500000 0.25000000 0.00048000
0.12500000 0.25000000 0.49922100
0.12500000 0.58333400 0.25032000
0.12500000 0.91666700 0.74949000
0.00000000 0.50000000 0.00048000
0.00000000 0.50000000 0.49922100
0.00000000 0.83333400 0.25032000
0.00000000 0.66666700 0.74949000
0.12500000 0.75000000 0.00048000
0.12500000 0.75000000 0.49922100
0.37500000 0.08333360 0.25032000
0.37500000 0.41666700 0.74949000
0.25000000 0.00000000 0.00048000
0.25000000 0.00000015 0.49922100
0.25000000 0.33333400 0.25032000
0.25000000 0.16666700 0.74949000
0.37500000 0.25000000 0.00048000
0.37500000 0.25000000 0.49922100
0.37500000 0.58333400 0.25032000
0.37500000 0.91666700 0.74949000
0.25000000 0.50000000 0.00048000
0.25000000 0.50000000 0.49922100
0.25000000 0.83333400 0.25032000
0.25000000 0.66666700 0.74949000
0.37500000 0.75000000 0.00048000
0.37500000 0.75000000 0.49922100
0.62500000 0.08333360 0.25032000
0.62500000 0.41666700 0.74949000
0.50000000 0.00000000 0.00048000
0.50000000 0.00000015 0.49922100
0.50000000 0.33333400 0.25032000
0.50000000 0.16666700 0.74949000
0.62500000 0.25000000 0.00048000
0.62500000 0.25000000 0.49922100
0.62500000 0.58333400 0.25032000
0.62500000 0.91666700 0.74949000
0.50000000 0.50000000 0.00048000
0.50000000 0.50000000 0.49922100
0.50000000 0.83333400 0.25032000
0.50000000 0.66666700 0.74949000
0.62500000 0.75000000 0.00048000
0.62500000 0.75000000 0.49922100
0.87500000 0.08333360 0.25032000
0.87500000 0.41666700 0.74949000
0.75000000 0.00000000 0.00048000
0.75000000 0.00000015 0.49922100
0.75000000 0.33333400 0.25032000
0.75000000 0.16666700 0.74949000
0.87500000 0.25000000 0.00048000
0.87500000 0.25000000 0.49922100
0.87500000 0.58333400 0.25032000
0.87500000 0.91666700 0.74949000
0.75000000 0.50000000 0.00048000
0.75000000 0.50000000 0.49922100
0.75000000 0.83333400 0.25032000
0.75000000 0.66666700 0.74949000
0.87500000 0.75000000 0.00048000
0.87500000 0.75000000 0.49922100
0.12500000 0.08333350 0.43848200
0.12500000 0.41666700 0.93740000
0.00000000 0.00000000 0.18531800
0.00000000 0.99999970 0.68927400
0.00000000 0.33333300 0.43848200
0.00000000 0.16666700 0.93740000
0.12500000 0.25000000 0.18531800
0.12500000 0.25000000 0.68927400
0.12500000 0.58333300 0.43848200
0.12500000 0.91666700 0.93740000
0.00000000 0.50000000 0.18531800
0.00000000 0.50000000 0.68927400
0.00000000 0.83333300 0.43848200
0.00000000 0.66666700 0.93740000
0.12500000 0.75000000 0.18531800
0.12500000 0.75000000 0.68927400
0.37500000 0.08333350 0.43848200
0.37500000 0.41666700 0.93740000
0.25000000 0.00000000 0.18531800
0.25000000 0.99999970 0.68927400
0.25000000 0.33333300 0.43848200
0.25000000 0.16666700 0.93740000
0.37500000 0.25000000 0.18531800
0.37500000 0.25000000 0.68927400
0.37500000 0.58333300 0.43848200
0.37500000 0.91666700 0.93740000
0.25000000 0.50000000 0.18531800
0.25000000 0.50000000 0.68927400
0.25000000 0.83333300 0.43848200
0.25000000 0.66666700 0.93740000
0.37500000 0.75000000 0.18531800
0.37500000 0.75000000 0.68927400
0.62500000 0.08333350 0.43848200
0.62500000 0.41666700 0.93740000
0.50000000 0.00000000 0.18531800
0.50000000 0.99999970 0.68927400
0.50000000 0.33333300 0.43848200
0.50000000 0.16666700 0.93740000
0.62500000 0.25000000 0.18531800
0.62500000 0.25000000 0.68927400
0.62500000 0.58333300 0.43848200
0.62500000 0.91666700 0.93740000
0.50000000 0.50000000 0.18531800
0.50000000 0.50000000 0.68927400
0.50000000 0.83333300 0.43848200
0.50000000 0.66666700 0.93740000
0.62500000 0.75000000 0.18531800
0.62500000 0.75000000 0.68927400
0.87500000 0.08333350 0.43848200
0.87500000 0.41666700 0.93740000
0.75000000 0.00000000 0.18531800
0.75000000 0.99999970 0.68927400
0.75000000 0.33333300 0.43848200
0.75000000 0.16666700 0.93740000
0.87500000 0.25000000 0.18531800
0.87500000 0.25000000 0.68927400
0.87500000 0.58333300 0.43848200
0.87500000 0.91666700 0.93740000
0.75000000 0.50000000 0.18531800
0.75000000 0.50000000 0.68927400
0.75000000 0.83333300 0.43848200
0.75000000 0.66666700 0.93740000
0.87500000 0.75000000 0.18531800
0.87500000 0.75000000 0.68927400
position of ions in cartesian coordinates (Angst):
1.54402500 0.89144452 2.53068514
1.54402500 4.45721190 7.57719400
0.00000000 0.00000000 0.00485270
0.00000000 0.00000163 5.04702447
0.00000000 3.56577380 2.53068514
0.00000000 1.78288690 7.57719400
1.54402500 2.67432500 0.00485270
1.54402500 2.67432500 5.04702447
1.54402500 6.24009880 2.53068514
1.54402500 9.80586190 7.57719400
0.00000000 5.34865000 0.00485270
0.00000000 5.34865000 5.04702447
0.00000000 8.91442380 2.53068514
0.00000000 7.13153690 7.57719400
1.54402500 8.02297500 0.00485270
1.54402500 8.02297500 5.04702447
4.63207500 0.89144452 2.53068514
4.63207500 4.45721190 7.57719400
3.08805000 0.00000000 0.00485270
3.08805000 0.00000163 5.04702447
3.08805000 3.56577380 2.53068514
3.08805000 1.78288690 7.57719400
4.63207500 2.67432500 0.00485270
4.63207500 2.67432500 5.04702447
4.63207500 6.24009880 2.53068514
4.63207500 9.80586190 7.57719400
3.08805000 5.34865000 0.00485270
3.08805000 5.34865000 5.04702447
3.08805000 8.91442380 2.53068514
3.08805000 7.13153690 7.57719400
4.63207500 8.02297500 0.00485270
4.63207500 8.02297500 5.04702447
7.72012500 0.89144452 2.53068514
7.72012500 4.45721190 7.57719400
6.17610000 0.00000000 0.00485270
6.17610000 0.00000163 5.04702447
6.17610000 3.56577380 2.53068514
6.17610000 1.78288690 7.57719400
7.72012500 2.67432500 0.00485270
7.72012500 2.67432500 5.04702447
7.72012500 6.24009880 2.53068514
7.72012500 9.80586190 7.57719400
6.17610000 5.34865000 0.00485270
6.17610000 5.34865000 5.04702447
6.17610000 8.91442380 2.53068514
6.17610000 7.13153690 7.57719400
7.72012500 8.02297500 0.00485270
7.72012500 8.02297500 5.04702447
10.80817500 0.89144452 2.53068514
10.80817500 4.45721190 7.57719400
9.26415000 0.00000000 0.00485270
9.26415000 0.00000163 5.04702447
9.26415000 3.56577380 2.53068514
9.26415000 1.78288690 7.57719400
10.80817500 2.67432500 0.00485270
10.80817500 2.67432500 5.04702447
10.80817500 6.24009880 2.53068514
10.80817500 9.80586190 7.57719400
9.26415000 5.34865000 0.00485270
9.26415000 5.34865000 5.04702447
9.26415000 8.91442380 2.53068514
9.26415000 7.13153690 7.57719400
10.80817500 8.02297500 0.00485270
10.80817500 8.02297500 5.04702447
1.54402500 0.89144345 4.43296532
1.54402500 4.45721190 9.47692652
0.00000000 0.00000000 1.87352792
0.00000000 10.69729677 6.96842229
0.00000000 3.56576310 4.43296532
0.00000000 1.78288690 9.47692652
1.54402500 2.67432500 1.87352792
1.54402500 2.67432500 6.96842229
1.54402500 6.24008810 4.43296532
1.54402500 9.80586190 9.47692652
0.00000000 5.34865000 1.87352792
0.00000000 5.34865000 6.96842229
0.00000000 8.91441310 4.43296532
0.00000000 7.13153690 9.47692652
1.54402500 8.02297500 1.87352792
1.54402500 8.02297500 6.96842229
4.63207500 0.89144345 4.43296532
4.63207500 4.45721190 9.47692652
3.08805000 0.00000000 1.87352792
3.08805000 10.69729677 6.96842229
3.08805000 3.56576310 4.43296532
3.08805000 1.78288690 9.47692652
4.63207500 2.67432500 1.87352792
4.63207500 2.67432500 6.96842229
4.63207500 6.24008810 4.43296532
4.63207500 9.80586190 9.47692652
3.08805000 5.34865000 1.87352792
3.08805000 5.34865000 6.96842229
3.08805000 8.91441310 4.43296532
3.08805000 7.13153690 9.47692652
4.63207500 8.02297500 1.87352792
4.63207500 8.02297500 6.96842229
7.72012500 0.89144345 4.43296532
7.72012500 4.45721190 9.47692652
6.17610000 0.00000000 1.87352792
6.17610000 10.69729677 6.96842229
6.17610000 3.56576310 4.43296532
6.17610000 1.78288690 9.47692652
7.72012500 2.67432500 1.87352792
7.72012500 2.67432500 6.96842229
7.72012500 6.24008810 4.43296532
7.72012500 9.80586190 9.47692652
6.17610000 5.34865000 1.87352792
6.17610000 5.34865000 6.96842229
6.17610000 8.91441310 4.43296532
6.17610000 7.13153690 9.47692652
7.72012500 8.02297500 1.87352792
7.72012500 8.02297500 6.96842229
10.80817500 0.89144345 4.43296532
10.80817500 4.45721190 9.47692652
9.26415000 0.00000000 1.87352792
9.26415000 10.69729677 6.96842229
9.26415000 3.56576310 4.43296532
9.26415000 1.78288690 9.47692652
10.80817500 2.67432500 1.87352792
10.80817500 2.67432500 6.96842229
10.80817500 6.24008810 4.43296532
10.80817500 9.80586190 9.47692652
9.26415000 5.34865000 1.87352792
9.26415000 5.34865000 6.96842229
9.26415000 8.91441310 4.43296532
9.26415000 7.13153690 9.47692652
10.80817500 8.02297500 1.87352792
10.80817500 8.02297500 6.96842229
--------------------------------------------------------------------------------------------------------
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 0.3745: real time 0.3748
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 10027 (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 0.0750: real time 0.0752
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0442: real time 0.0443
SETDIJ: cpu time 0.0751: real time 0.0753
EDDAV: cpu time 16.8946: real time 16.9835
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.6443: real time 0.6456
MIXING: cpu time 0.0168: real time 0.0168
--------------------------------------------
LOOP: cpu time 17.6800: real time 17.7704
eigenvalue-minimisations : 10633
total energy-change (2. order) :-0.9547944E+03 (-0.1172528E+03)
number of electron 512.0000038 magnetization
augmentation part -8.0677001 magnetization
Broyden mixing:
rms(total) = 0.20050E+01 rms(broyden)= 0.20047E+01
rms(prec ) = 0.22169E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.31784849
-Hartree energ DENC = -2058.61217459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.04523735
PAW double counting = 84153.36469405 -83074.74338172
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1102.92924514
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.79443073 eV
energy without entropy = -954.79443073 energy(sigma->0) = -954.79443073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
POTLOK: cpu time 0.0265: real time 0.0266
SETDIJ: cpu time 0.0739: real time 0.0742
EDDAV: cpu time 16.7949: real time 16.8308
DOS: cpu time 0.0051: real time 0.0052
CHARGE: cpu time 0.6179: real time 0.6190
MIXING: cpu time 0.0268: real time 0.0268
--------------------------------------------
LOOP: cpu time 17.5452: real time 17.5826
eigenvalue-minimisations : 10735
total energy-change (2. order) :-0.9401197E+01 (-0.1331915E+02)
number of electron 512.0000038 magnetization
augmentation part -7.7913586 magnetization
Broyden mixing:
rms(total) = 0.15153E+01 rms(broyden)= 0.15153E+01
rms(prec ) = 0.15777E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1999
1.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.31784849
-Hartree energ DENC = -2039.77262000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.70574657
PAW double counting = 79937.01703331 -78858.22527371
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1075.85753752
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.19562727 eV
energy without entropy = -964.19562727 energy(sigma->0) = -964.19562727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
POTLOK: cpu time 0.0273: real time 0.0273
SETDIJ: cpu time 0.0740: real time 0.0742
EDDAV: cpu time 17.8605: real time 17.9324
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.6237: real time 0.6248
MIXING: cpu time 0.0189: real time 0.0189
--------------------------------------------
LOOP: cpu time 18.6095: real time 18.6827
eigenvalue-minimisations : 11608
total energy-change (2. order) : 0.4041357E+00 (-0.6399677E+00)
number of electron 512.0000038 magnetization
augmentation part -7.8498470 magnetization
Broyden mixing:
rms(total) = 0.80023E+00 rms(broyden)= 0.80022E+00
rms(prec ) = 0.80364E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7682
0.9488 2.5877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.31784849
-Hartree energ DENC = -2054.58883367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.79658883
PAW double counting = 73290.79181195 -72212.28951935
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1090.27651164
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.79149156 eV
energy without entropy = -963.79149156 energy(sigma->0) = -963.79149156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
POTLOK: cpu time 0.0294: real time 0.0294
SETDIJ: cpu time 0.0743: real time 0.0744
EDDAV: cpu time 17.0047: real time 17.0456
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.6397: real time 0.6422
MIXING: cpu time 0.0177: real time 0.0178
--------------------------------------------
LOOP: cpu time 17.7708: real time 17.8144
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.1979941E+00 (-0.2364583E+00)
number of electron 512.0000038 magnetization
augmentation part -7.9269452 magnetization
Broyden mixing:
rms(total) = 0.23944E+00 rms(broyden)= 0.23938E+00
rms(prec ) = 0.26192E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5681
2.6421 1.0310 1.0310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.31784849
-Hartree energ DENC = -2062.60086001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.39452249
PAW double counting = 67245.37065233 -66167.13787939
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1097.76212989
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.98948565 eV
energy without entropy = -963.98948565 energy(sigma->0) = -963.98948565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
POTLOK: cpu time 0.0264: real time 0.0265
SETDIJ: cpu time 0.0738: real time 0.0739
EDDAV: cpu time 16.7565: real time 16.8190
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.6215: real time 0.6227
MIXING: cpu time 0.0191: real time 0.0191
--------------------------------------------
LOOP: cpu time 17.5025: real time 17.5664
eigenvalue-minimisations : 10736
total energy-change (2. order) : 0.5412634E-01 (-0.2907346E-01)
number of electron 512.0000038 magnetization
augmentation part -7.8801246 magnetization
Broyden mixing:
rms(total) = 0.11693E+00 rms(broyden)= 0.11693E+00
rms(prec ) = 0.12135E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5448
2.6496 0.9193 1.3052 1.3052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.31784849
-Hartree energ DENC = -2058.39715070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.06400136
PAW double counting = 65912.83316545 -64834.62831355
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1093.97098908
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.93535931 eV
energy without entropy = -963.93535931 energy(sigma->0) = -963.93535931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0267: real time 0.0268
SETDIJ: cpu time 0.0740: real time 0.0742
EDDAV: cpu time 16.4020: real time 16.4412
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.6521: real time 0.6567
MIXING: cpu time 0.0279: real time 0.0281
--------------------------------------------
LOOP: cpu time 17.1879: real time 17.2323
eigenvalue-minimisations : 10400
total energy-change (2. order) :-0.5965848E-03 (-0.7521858E-02)
number of electron 512.0000038 magnetization
augmentation part -7.8861365 magnetization
Broyden mixing:
rms(total) = 0.37339E-01 rms(broyden)= 0.37326E-01
rms(prec ) = 0.39636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4876
2.5797 1.1011 1.1011 1.3281 1.3281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.31784849
-Hartree energ DENC = -2059.08972026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11182940
PAW double counting = 65916.20873406 -64838.00121687
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.61246873
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.93595589 eV
energy without entropy = -963.93595589 energy(sigma->0) = -963.93595589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0373: real time 0.0375
SETDIJ: cpu time 0.0769: real time 0.0778
EDDAV: cpu time 16.5277: real time 16.5859
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.6154: real time 0.6166
MIXING: cpu time 0.0199: real time 0.0199
--------------------------------------------
LOOP: cpu time 17.2822: real time 17.3429
eigenvalue-minimisations : 10536
total energy-change (2. order) : 0.1064921E-02 (-0.4159039E-03)
number of electron 512.0000038 magnetization
augmentation part -7.8834984 magnetization
Broyden mixing:
rms(total) = 0.14671E-01 rms(broyden)= 0.14670E-01
rms(prec ) = 0.15171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4990
2.6240 1.9409 1.2642 1.2642 0.8625 1.0384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.31784849
-Hartree energ DENC = -2058.78903291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.08973712
PAW double counting = 65903.09117030 -64824.87780466
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.32909014
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.93489097 eV
energy without entropy = -963.93489097 energy(sigma->0) = -963.93489097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0264: real time 0.0265
SETDIJ: cpu time 0.0748: real time 0.0750
EDDAV: cpu time 18.2024: real time 18.2580
DOS: cpu time 0.0053: real time 0.0056
CHARGE: cpu time 0.6180: real time 0.6275
MIXING: cpu time 0.0200: real time 0.0201
--------------------------------------------
LOOP: cpu time 18.9469: real time 19.0126
eigenvalue-minimisations : 11904
total energy-change (2. order) :-0.2801546E-04 (-0.1223481E-03)
number of electron 512.0000038 magnetization
augmentation part -7.8835371 magnetization
Broyden mixing:
rms(total) = 0.42700E-02 rms(broyden)= 0.42696E-02
rms(prec ) = 0.48178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4196
2.5635 1.8537 1.2653 1.2653 1.0306 0.9795 0.9795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.31784849
-Hartree energ DENC = -2058.86506249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09518759
PAW double counting = 65876.72668406 -64798.51160932
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.39793212
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.93491899 eV
energy without entropy = -963.93491899 energy(sigma->0) = -963.93491899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0270: real time 0.0271
SETDIJ: cpu time 0.0754: real time 0.0756
EDDAV: cpu time 18.0813: real time 18.1249
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.6192: real time 0.6204
MIXING: cpu time 0.0215: real time 0.0216
--------------------------------------------
LOOP: cpu time 18.8297: real time 18.8747
eigenvalue-minimisations : 11768
total energy-change (2. order) : 0.2297275E-04 (-0.1183016E-04)
number of electron 512.0000038 magnetization
augmentation part -7.8836596 magnetization
Broyden mixing:
rms(total) = 0.30012E-02 rms(broyden)= 0.30012E-02
rms(prec ) = 0.31967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4448
2.5637 2.2679 1.3095 1.3095 1.1442 1.1442 0.9963 0.8231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.31784849
-Hartree energ DENC = -2058.88369386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09676255
PAW double counting = 65893.69509801 -64815.47903852
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.41402677
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.93489601 eV
energy without entropy = -963.93489601 energy(sigma->0) = -963.93489601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0265: real time 0.0266
SETDIJ: cpu time 0.0737: real time 0.0738
EDDAV: cpu time 16.6592: real time 16.7178
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.6285: real time 0.6298
MIXING: cpu time 0.0216: real time 0.0216
--------------------------------------------
LOOP: cpu time 17.4147: real time 17.4749
eigenvalue-minimisations : 10552
total energy-change (2. order) : 0.1894248E-05 (-0.4257570E-05)
number of electron 512.0000038 magnetization
augmentation part -7.8838178 magnetization
Broyden mixing:
rms(total) = 0.97819E-03 rms(broyden)= 0.97791E-03
rms(prec ) = 0.10633E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4557
2.4510 2.4510 1.6839 1.1079 1.1079 0.8806 1.1588 1.1588 1.1014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.31784849
-Hartree energ DENC = -2058.91415840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09913641
PAW double counting = 65891.92482191 -64813.70822944
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.44158636
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.93489412 eV
energy without entropy = -963.93489412 energy(sigma->0) = -963.93489412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0321: real time 0.0322
SETDIJ: cpu time 0.0743: real time 0.0744
EDDAV: cpu time 17.6083: real time 17.6469
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.6250: real time 0.6261
MIXING: cpu time 0.0230: real time 0.0230
--------------------------------------------
LOOP: cpu time 18.3678: real time 18.4079
eigenvalue-minimisations : 11320
total energy-change (2. order) : 0.2353545E-08 (-0.1937055E-06)
number of electron 512.0000038 magnetization
augmentation part -7.8838139 magnetization
Broyden mixing:
rms(total) = 0.48822E-03 rms(broyden)= 0.48817E-03
rms(prec ) = 0.56382E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5295
2.9935 2.6079 2.0286 1.2140 1.2140 1.1535 1.1535 1.1320 0.9121 0.8859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.31784849
-Hartree energ DENC = -2058.91142029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09899820
PAW double counting = 65892.97427578 -64814.75758063
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.43888378
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.93489412 eV
energy without entropy = -963.93489412 energy(sigma->0) = -963.93489412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0283: real time 0.0283
SETDIJ: cpu time 0.0742: real time 0.0743
EDDAV: cpu time 19.2459: real time 19.3259
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.6189: real time 0.6201
MIXING: cpu time 0.0222: real time 0.0223
--------------------------------------------
LOOP: cpu time 19.9946: real time 20.0760
eigenvalue-minimisations : 12696
total energy-change (2. order) : 0.1900155E-06 (-0.3446922E-06)
number of electron 512.0000038 magnetization
augmentation part -7.8837993 magnetization
Broyden mixing:
rms(total) = 0.15744E-03 rms(broyden)= 0.15736E-03
rms(prec ) = 0.17718E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4506
2.8317 2.6100 1.2080 1.2080 1.5817 1.5063 1.1305 1.1305 0.8400 0.9550
0.9550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.31784849
-Hartree energ DENC = -2058.91199935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09906226
PAW double counting = 65892.25485185 -64814.03813763
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.43937989
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.93489393 eV
energy without entropy = -963.93489393 energy(sigma->0) = -963.93489393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0270: real time 0.0271
SETDIJ: cpu time 0.0740: real time 0.0741
EDDAV: cpu time 16.9293: real time 16.9654
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.6189: real time 0.6201
MIXING: cpu time 0.0229: real time 0.0230
--------------------------------------------
LOOP: cpu time 17.6772: real time 17.7148
eigenvalue-minimisations : 10807
total energy-change (2. order) :-0.4305321E-08 (-0.9033537E-07)
number of electron 512.0000038 magnetization
augmentation part -7.8838149 magnetization
Broyden mixing:
rms(total) = 0.61777E-04 rms(broyden)= 0.61735E-04
rms(prec ) = 0.66396E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4752
2.8392 2.6035 2.1210 1.1695 1.1695 1.3295 1.3295 1.2030 1.2030 0.8404
0.9717 0.9232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.31784849
-Hartree energ DENC = -2058.91382565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09918935
PAW double counting = 65892.07434954 -64813.85763702
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.44108079
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.93489393 eV
energy without entropy = -963.93489393 energy(sigma->0) = -963.93489393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.0276: real time 0.0276
SETDIJ: cpu time 0.0740: real time 0.0741
EDDAV: cpu time 17.0398: real time 17.0941
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.6233: real time 0.6245
MIXING: cpu time 0.0245: real time 0.0246
--------------------------------------------
LOOP: cpu time 17.7943: real time 17.8502
eigenvalue-minimisations : 10887
total energy-change (2. order) :-0.1896137E-07 (-0.5068459E-08)
number of electron 512.0000038 magnetization
augmentation part -7.8838125 magnetization
Broyden mixing:
rms(total) = 0.33036E-04 rms(broyden)= 0.33030E-04
rms(prec ) = 0.36453E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4770
2.9217 2.5923 2.3427 1.1896 1.1896 1.5137 1.2164 1.2164 1.2425 1.0974
0.9872 0.8146 0.8769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.31784849
-Hartree energ DENC = -2058.91280365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09910368
PAW double counting = 65892.05625885 -64813.83956963
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.44016776
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.93489395 eV
energy without entropy = -963.93489395 energy(sigma->0) = -963.93489395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.0266: real time 0.0267
SETDIJ: cpu time 0.0738: real time 0.0740
EDDAV: cpu time 16.0340: real time 16.0716
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.6208: real time 0.6222
MIXING: cpu time 0.0264: real time 0.0265
--------------------------------------------
LOOP: cpu time 16.7870: real time 16.8262
eigenvalue-minimisations : 10068
total energy-change (2. order) :-0.1216449E-09 (-0.1136092E-08)
number of electron 512.0000038 magnetization
augmentation part -7.8838108 magnetization
Broyden mixing:
rms(total) = 0.31477E-04 rms(broyden)= 0.31475E-04
rms(prec ) = 0.34983E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4788
2.9708 2.5362 1.9808 1.9808 1.2055 1.2055 1.3192 1.3192 1.3180 1.0930
1.0930 0.9169 0.9169 0.8473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.31784849
-Hartree energ DENC = -2058.91268389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09908837
PAW double counting = 65892.00264902 -64813.78596580
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.44006930
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.93489395 eV
energy without entropy = -963.93489395 energy(sigma->0) = -963.93489395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.0267: real time 0.0268
SETDIJ: cpu time 0.0741: real time 0.0743
EDDAV: cpu time 15.6524: real time 15.7029
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.6495: real time 0.6508
MIXING: cpu time 0.0282: real time 0.0282
--------------------------------------------
LOOP: cpu time 16.4361: real time 16.4882
eigenvalue-minimisations : 9751
total energy-change (2. order) : 0.8023335E-08 (-0.6980144E-09)
number of electron 512.0000038 magnetization
augmentation part -7.8838140 magnetization
Broyden mixing:
rms(total) = 0.71992E-05 rms(broyden)= 0.71966E-05
rms(prec ) = 0.76545E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5023
3.1202 2.5839 2.4739 1.7572 1.5268 1.1985 1.1985 1.3662 1.3662 1.1367
1.1367 1.0022 0.9193 0.9193 0.8293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.31784849
-Hartree energ DENC = -2058.91306605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09911534
PAW double counting = 65891.97512063 -64813.75843676
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.44042385
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.93489394 eV
energy without entropy = -963.93489394 energy(sigma->0) = -963.93489394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.0307: real time 0.0308
SETDIJ: cpu time 0.0757: real time 0.0759
EDDAV: cpu time 10.9209: real time 10.9459
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.6212: real time 0.6224
MIXING: cpu time 0.0268: real time 0.0268
--------------------------------------------
LOOP: cpu time 11.6804: real time 11.7070
eigenvalue-minimisations : 5770
total energy-change (2. order) :-0.2389925E-08 (-0.1014335E-09)
number of electron 512.0000038 magnetization
augmentation part -7.8838131 magnetization
Broyden mixing:
rms(total) = 0.32131E-05 rms(broyden)= 0.32119E-05
rms(prec ) = 0.33591E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4643
3.0198 2.6051 2.4603 1.7020 1.7020 1.1996 1.1996 1.3350 1.3350 1.1306
1.1306 1.0978 0.9060 0.9060 0.8494 0.8494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.31784849
-Hartree energ DENC = -2058.91285709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09909870
PAW double counting = 65891.98841321 -64813.77173068
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.44023286
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.93489395 eV
energy without entropy = -963.93489395 energy(sigma->0) = -963.93489395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.0269: real time 0.0270
SETDIJ: cpu time 0.0740: real time 0.0742
EDDAV: cpu time 10.7766: real time 10.8022
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.6196: real time 0.6210
MIXING: cpu time 0.0274: real time 0.0275
--------------------------------------------
LOOP: cpu time 11.5298: real time 11.5570
eigenvalue-minimisations : 5661
total energy-change (2. order) :-0.1398348E-08 (-0.1594925E-10)
number of electron 512.0000038 magnetization
augmentation part -7.8838123 magnetization
Broyden mixing:
rms(total) = 0.12390E-05 rms(broyden)= 0.12386E-05
rms(prec ) = 0.13505E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4508
3.0552 2.6536 2.4431 1.8903 1.8903 1.2078 1.2078 1.2498 1.2498 1.2501
0.9867 0.9867 1.0180 1.0180 0.8732 0.8412 0.8412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.31784849
-Hartree energ DENC = -2058.91282213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09909630
PAW double counting = 65891.98741569 -64813.77073307
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.44020022
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.93489395 eV
energy without entropy = -963.93489395 energy(sigma->0) = -963.93489395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.0272: real time 0.0273
SETDIJ: cpu time 0.0746: real time 0.0748
EDDAV: cpu time 10.6668: real time 10.7081
DOS: cpu time 0.0052: real time 0.0052
--------------------------------------------
LOOP: cpu time 10.7738: real time 10.8155
eigenvalue-minimisations : 5568
total energy-change (2. order) : 0.3151399E-09 (-0.6964108E-11)
number of electron 512.0000038 magnetization
augmentation part -7.8838123 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.31784849
-Hartree energ DENC = -2058.91283600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09909740
PAW double counting = 65891.98760960 -64813.77092681
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.44021282
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.93489395 eV
energy without entropy = -963.93489395 energy(sigma->0) = -963.93489395
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991
(the norm of the test charge is 1.0000)
1 -80.5897 2 -80.4458 3 -80.3516 4 -80.5969 5 -80.5896
6 -80.4458 7 -80.3515 8 -80.5968 9 -80.5897 10 -80.4458
11 -80.3515 12 -80.5968 13 -80.5897 14 -80.4458 15 -80.3515
16 -80.5968 17 -80.5897 18 -80.4458 19 -80.3516 20 -80.5969
21 -80.5896 22 -80.4458 23 -80.3515 24 -80.5968 25 -80.5897
26 -80.4458 27 -80.3515 28 -80.5968 29 -80.5897 30 -80.4458
31 -80.3515 32 -80.5968 33 -80.5897 34 -80.4458 35 -80.3516
36 -80.5969 37 -80.5896 38 -80.4458 39 -80.3515 40 -80.5968
41 -80.5897 42 -80.4458 43 -80.3515 44 -80.5968 45 -80.5897
46 -80.4458 47 -80.3515 48 -80.5968 49 -80.5897 50 -80.4458
51 -80.3516 52 -80.5969 53 -80.5896 54 -80.4458 55 -80.3515
56 -80.5968 57 -80.5897 58 -80.4458 59 -80.3515 60 -80.5968
61 -80.5897 62 -80.4458 63 -80.3515 64 -80.5968 65 -45.0414
66 -44.7633 67 -44.9815 68 -44.9478 69 -45.0414 70 -44.7633
71 -44.9815 72 -44.9478 73 -45.0414 74 -44.7633 75 -44.9815
76 -44.9478 77 -45.0414 78 -44.7633 79 -44.9815 80 -44.9478
81 -45.0414 82 -44.7633 83 -44.9815 84 -44.9478 85 -45.0414
86 -44.7633 87 -44.9815 88 -44.9478 89 -45.0414 90 -44.7633
91 -44.9815 92 -44.9478 93 -45.0414 94 -44.7633 95 -44.9815
96 -44.9478 97 -45.0414 98 -44.7633 99 -44.9815 100 -44.9478
101 -45.0414 102 -44.7633 103 -44.9815 104 -44.9478 105 -45.0414
106 -44.7633 107 -44.9815 108 -44.9478 109 -45.0414 110 -44.7633
111 -44.9815 112 -44.9478 113 -45.0414 114 -44.7633 115 -44.9815
116 -44.9478 117 -45.0414 118 -44.7633 119 -44.9815 120 -44.9478
121 -45.0414 122 -44.7633 123 -44.9815 124 -44.9478 125 -45.0414
126 -44.7633 127 -44.9815 128 -44.9478
E-fermi : 9.0313 XC(G=0): -11.3153 alpha+bet :-16.2924
Fermi energy: 9.0313218819
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -7.3445 2.00000
2 -6.5464 2.00000
3 -6.5464 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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25.228 35.200 -0.000 0.003 -0.000 -0.000 0.006 -0.000
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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 0.8340: real time 0.8360
FORLOC: cpu time 0.0130: real time 0.0130
FORNL : cpu time 5.9316: real time 5.9419
STRESS: cpu time 12.3966: real time 12.4176
FORCOR: cpu time 0.0354: real time 0.0354
FORHAR: cpu time 0.0121: real time 0.0121
MIXING: cpu time 0.0409: real time 0.0410
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 710.18971 710.18971 710.18971
Ewald -6078.12993 -6078.13457 -6003.22125 0.00000 -0.01054 -0.00000
Hartree 672.46140 672.46422 713.98728 0.00000 -0.00103 -0.00000
E(xc) -1819.54167 -1819.54204 -1817.92620 0.00000 0.00010 -0.00000
Local -1293.19413 -1293.19462 -1400.16235 -0.00000 0.01121 0.00000
n-local 2163.37526 2163.36912 2150.21473 0.00000 -0.00158 0.00000
augment -367.28158 -367.28472 -366.65214 0.00000 0.00004 -0.00000
Kinetic 6012.95062 6012.94091 6014.98150 -0.00000 0.00127 0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.82968 0.80801 1.41128 0.00000 -0.00052 0.00000
in kB 0.99508 0.96910 1.69263 0.00000 -0.00062 0.00000
external pressure = 1.22 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.54402 0.89144 2.53069 -0.000000 0.000060 -0.352295
1.54402 4.45721 7.57719 -0.000000 -0.000120 0.348311
0.00000 0.00000 0.00485 0.000000 0.000098 -0.556734
0.00000 0.00000 5.04702 -0.000000 -0.000087 0.506259
0.00000 3.56577 2.53069 -0.000000 -0.000087 -0.352298
0.00000 1.78289 7.57719 0.000000 -0.000152 0.348306
1.54402 2.67433 0.00485 0.000000 0.000099 -0.556708
1.54402 2.67433 5.04702 -0.000000 -0.000015 0.506265
1.54402 6.24010 2.53069 -0.000000 -0.000075 -0.352297
1.54402 9.80586 7.57719 -0.000000 -0.000155 0.348313
0.00000 5.34865 0.00485 0.000000 0.000093 -0.556719
0.00000 5.34865 5.04702 -0.000000 -0.000084 0.506262
0.00000 8.91442 2.53069 0.000000 -0.000090 -0.352297
0.00000 7.13154 7.57719 -0.000000 -0.000125 0.348307
1.54402 8.02298 0.00485 -0.000000 0.000091 -0.556722
1.54402 8.02298 5.04702 -0.000000 -0.000078 0.506269
4.63208 0.89144 2.53069 0.000000 0.000060 -0.352295
4.63208 4.45721 7.57719 0.000000 -0.000120 0.348311
3.08805 0.00000 0.00485 -0.000000 0.000098 -0.556734
3.08805 0.00000 5.04702 0.000000 -0.000087 0.506259
3.08805 3.56577 2.53069 -0.000000 -0.000087 -0.352298
3.08805 1.78289 7.57719 -0.000000 -0.000152 0.348306
4.63208 2.67433 0.00485 0.000000 0.000099 -0.556708
4.63208 2.67433 5.04702 -0.000000 -0.000015 0.506265
4.63208 6.24010 2.53069 0.000000 -0.000075 -0.352297
4.63208 9.80586 7.57719 0.000000 -0.000155 0.348313
3.08805 5.34865 0.00485 -0.000000 0.000093 -0.556719
3.08805 5.34865 5.04702 -0.000000 -0.000084 0.506262
3.08805 8.91442 2.53069 -0.000000 -0.000090 -0.352297
3.08805 7.13154 7.57719 -0.000000 -0.000125 0.348307
4.63208 8.02298 0.00485 0.000000 0.000091 -0.556722
4.63208 8.02298 5.04702 0.000000 -0.000078 0.506269
7.72012 0.89144 2.53069 -0.000000 0.000060 -0.352295
7.72012 4.45721 7.57719 -0.000000 -0.000120 0.348311
6.17610 0.00000 0.00485 0.000000 0.000098 -0.556734
6.17610 0.00000 5.04702 -0.000000 -0.000087 0.506259
6.17610 3.56577 2.53069 -0.000000 -0.000087 -0.352298
6.17610 1.78289 7.57719 0.000000 -0.000152 0.348306
7.72012 2.67433 0.00485 0.000000 0.000099 -0.556708
7.72012 2.67433 5.04702 -0.000000 -0.000015 0.506265
7.72012 6.24010 2.53069 -0.000000 -0.000075 -0.352297
7.72012 9.80586 7.57719 -0.000000 -0.000155 0.348313
6.17610 5.34865 0.00485 0.000000 0.000093 -0.556719
6.17610 5.34865 5.04702 -0.000000 -0.000084 0.506262
6.17610 8.91442 2.53069 0.000000 -0.000090 -0.352297
6.17610 7.13154 7.57719 0.000000 -0.000125 0.348307
7.72012 8.02298 0.00485 0.000000 0.000091 -0.556722
7.72012 8.02298 5.04702 -0.000000 -0.000078 0.506269
10.80818 0.89144 2.53069 -0.000000 0.000060 -0.352295
10.80818 4.45721 7.57719 0.000000 -0.000120 0.348311
9.26415 0.00000 0.00485 -0.000000 0.000098 -0.556734
9.26415 0.00000 5.04702 -0.000000 -0.000087 0.506259
9.26415 3.56577 2.53069 -0.000000 -0.000087 -0.352298
9.26415 1.78289 7.57719 -0.000000 -0.000152 0.348306
10.80818 2.67433 0.00485 -0.000000 0.000099 -0.556708
10.80818 2.67433 5.04702 -0.000000 -0.000015 0.506265
10.80818 6.24010 2.53069 -0.000000 -0.000075 -0.352297
10.80818 9.80586 7.57719 -0.000000 -0.000155 0.348313
9.26415 5.34865 0.00485 -0.000000 0.000093 -0.556719
9.26415 5.34865 5.04702 -0.000000 -0.000084 0.506262
9.26415 8.91442 2.53069 -0.000000 -0.000090 -0.352297
9.26415 7.13154 7.57719 -0.000000 -0.000125 0.348307
10.80818 8.02298 0.00485 0.000000 0.000091 -0.556722
10.80818 8.02298 5.04702 0.000000 -0.000078 0.506269
1.54402 0.89144 4.43297 0.000000 -0.000077 -0.195440
1.54402 4.45721 9.47693 0.000000 -0.000093 0.196036
0.00000 0.00000 1.87353 -0.000000 0.000061 0.742552
0.00000 10.69730 6.96842 -0.000000 0.000200 -0.688710
0.00000 3.56576 4.43297 0.000000 0.000068 -0.195433
0.00000 1.78289 9.47693 0.000000 -0.000099 0.196036
1.54402 2.67433 1.87353 0.000000 0.000061 0.742556
1.54402 2.67433 6.96842 -0.000000 0.000106 -0.688709
1.54402 6.24009 4.43297 0.000000 0.000063 -0.195440
1.54402 9.80586 9.47693 0.000000 -0.000091 0.196046
0.00000 5.34865 1.87353 0.000000 0.000104 0.742553
0.00000 5.34865 6.96842 -0.000000 0.000113 -0.688708
0.00000 8.91441 4.43297 0.000000 0.000087 -0.195446
0.00000 7.13154 9.47693 0.000000 -0.000092 0.196040
1.54402 8.02298 1.87353 0.000000 0.000104 0.742553
1.54402 8.02298 6.96842 -0.000000 0.000110 -0.688706
4.63208 0.89144 4.43297 0.000000 -0.000077 -0.195440
4.63208 4.45721 9.47693 0.000000 -0.000093 0.196036
3.08805 0.00000 1.87353 0.000000 0.000061 0.742552
3.08805 10.69730 6.96842 -0.000000 0.000200 -0.688710
3.08805 3.56576 4.43297 0.000000 0.000068 -0.195433
3.08805 1.78289 9.47693 0.000000 -0.000099 0.196036
4.63208 2.67433 1.87353 0.000000 0.000061 0.742556
4.63208 2.67433 6.96842 -0.000000 0.000106 -0.688709
4.63208 6.24009 4.43297 -0.000000 0.000063 -0.195440
4.63208 9.80586 9.47693 0.000000 -0.000091 0.196046
3.08805 5.34865 1.87353 0.000000 0.000104 0.742553
3.08805 5.34865 6.96842 -0.000000 0.000113 -0.688708
3.08805 8.91441 4.43297 0.000000 0.000087 -0.195446
3.08805 7.13154 9.47693 0.000000 -0.000092 0.196040
4.63208 8.02298 1.87353 -0.000000 0.000104 0.742553
4.63208 8.02298 6.96842 0.000000 0.000110 -0.688706
7.72012 0.89144 4.43297 0.000000 -0.000077 -0.195440
7.72012 4.45721 9.47693 0.000000 -0.000093 0.196036
6.17610 0.00000 1.87353 -0.000000 0.000061 0.742552
6.17610 10.69730 6.96842 -0.000000 0.000200 -0.688710
6.17610 3.56576 4.43297 0.000000 0.000068 -0.195433
6.17610 1.78289 9.47693 0.000000 -0.000099 0.196036
7.72012 2.67433 1.87353 0.000000 0.000061 0.742556
7.72012 2.67433 6.96842 -0.000000 0.000106 -0.688709
7.72012 6.24009 4.43297 0.000000 0.000063 -0.195440
7.72012 9.80586 9.47693 0.000000 -0.000091 0.196046
6.17610 5.34865 1.87353 -0.000000 0.000104 0.742553
6.17610 5.34865 6.96842 -0.000000 0.000113 -0.688708
6.17610 8.91441 4.43297 -0.000000 0.000087 -0.195446
6.17610 7.13154 9.47693 0.000000 -0.000092 0.196040
7.72012 8.02298 1.87353 0.000000 0.000104 0.742553
7.72012 8.02298 6.96842 -0.000000 0.000110 -0.688706
10.80818 0.89144 4.43297 -0.000000 -0.000077 -0.195440
10.80818 4.45721 9.47693 -0.000000 -0.000093 0.196036
9.26415 0.00000 1.87353 0.000000 0.000061 0.742552
9.26415 10.69730 6.96842 -0.000000 0.000200 -0.688710
9.26415 3.56576 4.43297 0.000000 0.000068 -0.195433
9.26415 1.78289 9.47693 0.000000 -0.000099 0.196036
10.80818 2.67433 1.87353 0.000000 0.000061 0.742556
10.80818 2.67433 6.96842 0.000000 0.000106 -0.688709
10.80818 6.24009 4.43297 0.000000 0.000063 -0.195440
10.80818 9.80586 9.47693 0.000000 -0.000091 0.196046
9.26415 5.34865 1.87353 0.000000 0.000104 0.742553
9.26415 5.34865 6.96842 -0.000000 0.000113 -0.688708
9.26415 8.91441 4.43297 0.000000 0.000087 -0.195446
9.26415 7.13154 9.47693 0.000000 -0.000092 0.196040
10.80818 8.02298 1.87353 -0.000000 0.000104 0.742553
10.80818 8.02298 6.96842 0.000000 0.000110 -0.688706
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.001057 0.004351
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -963.93489395 eV
energy without entropy= -963.93489395 energy(sigma->0) = -963.93489395
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.1194: real time 0.1831
--------------------------------------------------------------------------------------------------------
stress matrix after NEB project (eV)
0.82968 -0.00000 0.00000
0.00000 0.80801 -0.00052
0.00000 -0.00052 1.41128
FORCES: max atom, RMS 0.742556 0.489133
FORCE total and by dimension 5.533905 0.742556
Stress total and by dimension 1.825641 1.411280
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
HAMIL1: cpu time 436.5344: real time 437.5601
LRDIAG: cpu time 2.7897: real time 2.7954
LRDIIS: cpu time 19.1858: real time 19.2515
--------------------------------------------
LOOP: cpu time 458.5099: real time 459.6072
free energy TOTEN = -2842.31706052 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
HAMIL1: cpu time 435.2332: real time 436.4878
LRDIAG: cpu time 2.7681: real time 2.7706
LRDIIS: cpu time 11.6691: real time 11.6885
--------------------------------------------
LOOP: cpu time 449.6704: real time 450.9469
free energy TOTEN = -1861.12753135 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
HAMIL1: cpu time 433.8746: real time 434.4412
LRDIAG: cpu time 1.9716: real time 1.9732
LRDIIS: cpu time 12.0863: real time 12.0999
--------------------------------------------
LOOP: cpu time 447.9325: real time 448.5143
free energy TOTEN = -1865.27486035 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
LRDIAG: cpu time 2.1369: real time 2.1385
LRDIIS: cpu time 12.5896: real time 12.6094
--------------------------------------------
LOOP: cpu time 14.7265: real time 14.7479
free energy TOTEN = -1865.43939981 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
LRDIAG: cpu time 1.9783: real time 1.9796
LRDIIS: cpu time 12.8006: real time 12.8139
--------------------------------------------
LOOP: cpu time 14.7789: real time 14.7935
free energy TOTEN = -1865.44540573 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
LRDIAG: cpu time 1.9789: real time 1.9802
LRDIIS: cpu time 13.4078: real time 13.4378
--------------------------------------------
LOOP: cpu time 15.3867: real time 15.4179
free energy TOTEN = -1865.44453401 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
LRDIAG: cpu time 1.9698: real time 1.9711
LRDIIS: cpu time 14.1916: real time 14.2064
--------------------------------------------
LOOP: cpu time 16.1614: real time 16.1775
free energy TOTEN = -1865.44606304 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
LRDIAG: cpu time 1.9677: real time 1.9691
LRDIIS: cpu time 14.8319: real time 14.8470
--------------------------------------------
LOOP: cpu time 16.7997: real time 16.8161
free energy TOTEN = -1865.44640317 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
LRDIAG: cpu time 1.9675: real time 1.9736
LRDIIS: cpu time 15.5938: real time 15.6097
--------------------------------------------
LOOP: cpu time 17.5613: real time 17.5833
free energy TOTEN = -1865.44584657 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
HAMIL1: cpu time 434.1943: real time 434.6206
LRDIAG: cpu time 2.7756: real time 2.7778
LRDIIS: cpu time 19.1330: real time 19.1607
--------------------------------------------
LOOP: cpu time 456.1029: real time 456.5592
free energy TOTEN = -2689.21180652 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
HAMIL1: cpu time 434.2153: real time 434.6417
LRDIAG: cpu time 2.8505: real time 2.8525
LRDIIS: cpu time 11.7612: real time 11.7737
--------------------------------------------
LOOP: cpu time 448.8270: real time 449.2679
free energy TOTEN = -1860.59314249 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
HAMIL1: cpu time 435.9360: real time 436.3831
LRDIAG: cpu time 1.9806: real time 1.9820
LRDIIS: cpu time 12.1542: real time 12.1666
--------------------------------------------
LOOP: cpu time 450.0707: real time 450.5318
free energy TOTEN = -1864.47618444 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
LRDIAG: cpu time 1.9776: real time 1.9805
LRDIIS: cpu time 12.6311: real time 12.6487
--------------------------------------------
LOOP: cpu time 14.6086: real time 14.6292
free energy TOTEN = -1864.58571544 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
LRDIAG: cpu time 1.9783: real time 1.9798
LRDIIS: cpu time 12.9153: real time 12.9286
--------------------------------------------
LOOP: cpu time 14.8936: real time 14.9083
free energy TOTEN = -1864.58714913 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
LRDIAG: cpu time 1.9776: real time 1.9791
LRDIIS: cpu time 13.5588: real time 13.5779
--------------------------------------------
LOOP: cpu time 15.5364: real time 15.5570
free energy TOTEN = -1864.58126451 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
LRDIAG: cpu time 1.9615: real time 1.9631
LRDIIS: cpu time 14.3719: real time 14.3865
--------------------------------------------
LOOP: cpu time 16.3333: real time 16.3496
free energy TOTEN = -1864.58594171 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
LRDIAG: cpu time 1.9593: real time 1.9609
LRDIIS: cpu time 15.0901: real time 15.1108
--------------------------------------------
LOOP: cpu time 17.0494: real time 17.0716
free energy TOTEN = -1864.58123724 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
LRDIAG: cpu time 1.9585: real time 1.9598
LRDIIS: cpu time 15.8642: real time 15.8804
--------------------------------------------
LOOP: cpu time 17.8226: real time 17.8402
free energy TOTEN = -1864.58975225 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
HAMIL1: cpu time 435.3382: real time 435.8152
LRDIAG: cpu time 2.8361: real time 2.8382
LRDIIS: cpu time 19.6727: real time 19.6969
--------------------------------------------
LOOP: cpu time 457.8470: real time 458.3503
free energy TOTEN = -2823.31302527 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
HAMIL1: cpu time 434.8487: real time 435.2989
LRDIAG: cpu time 2.8692: real time 2.8715
LRDIIS: cpu time 11.7512: real time 11.7691
--------------------------------------------
LOOP: cpu time 449.4691: real time 449.9395
free energy TOTEN = -1862.37676486 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
HAMIL1: cpu time 435.0281: real time 435.4967
LRDIAG: cpu time 1.9589: real time 1.9606
LRDIIS: cpu time 12.1857: real time 12.2039
--------------------------------------------
LOOP: cpu time 449.1726: real time 449.6612
free energy TOTEN = -1866.18691646 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
LRDIAG: cpu time 2.3404: real time 2.3421
LRDIIS: cpu time 12.6542: real time 12.6680
--------------------------------------------
LOOP: cpu time 14.9946: real time 15.0101
free energy TOTEN = -1866.29660248 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
LRDIAG: cpu time 2.1352: real time 2.1370
LRDIIS: cpu time 12.9524: real time 12.9714
--------------------------------------------
LOOP: cpu time 15.0876: real time 15.1084
free energy TOTEN = -1866.26884805 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
LRDIAG: cpu time 1.9663: real time 1.9677
LRDIIS: cpu time 13.5096: real time 13.5241
--------------------------------------------
LOOP: cpu time 15.4759: real time 15.4918
free energy TOTEN = -1866.27865719 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
LRDIAG: cpu time 1.9560: real time 1.9577
LRDIIS: cpu time 14.2129: real time 14.2294
--------------------------------------------
LOOP: cpu time 16.1689: real time 16.1871
free energy TOTEN = -1866.28401260 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
LRDIAG: cpu time 1.9648: real time 1.9702
LRDIIS: cpu time 15.0002: real time 15.0167
--------------------------------------------
LOOP: cpu time 16.9650: real time 16.9869
free energy TOTEN = -1866.27453542 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
LRDIAG: cpu time 2.0394: real time 2.0408
LRDIIS: cpu time 15.8501: real time 15.8694
--------------------------------------------
LOOP: cpu time 17.8894: real time 17.9102
free energy TOTEN = -1866.28445899 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
POT+DIJ: cpu time 2.3954: real time 2.3979
HAMIL1: cpu time 4.9495: real time 4.9548
LRDIAG: cpu time 2.1258: real time 2.1276
LRDIIS: cpu time 13.4929: real time 13.5163
LRDIAG: cpu time 2.7537: real time 2.7563
--------------------------------------------
LOOP: cpu time 25.7175: real time 25.7529
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 = -22.48954929
---------------------------------------------------
free energy TOTEN = -22.48954929 eV
energy without entropy = -22.48954929
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 2.3318: real time 2.3344
HAMIL1: cpu time 4.8633: real time 4.8685
LRDIAG: cpu time 2.1171: real time 2.1189
LRDIIS: cpu time 11.9371: real time 11.9508
LRDIAG: cpu time 2.8533: real time 2.8556
--------------------------------------------
LOOP: cpu time 24.1026: real time 24.1284
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 = -23.08411267
---------------------------------------------------
free energy TOTEN = -23.08411267 eV
energy without entropy = -23.08411267
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 2.4151: real time 2.4241
HAMIL1: cpu time 4.9316: real time 4.9367
LRDIAG: cpu time 2.2373: real time 2.2390
LRDIIS: cpu time 12.0687: real time 12.0825
LRDIAG: cpu time 1.9994: real time 2.0011
--------------------------------------------
LOOP: cpu time 23.6522: real time 23.6835
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 = -23.09330094
---------------------------------------------------
free energy TOTEN = -23.09330094 eV
energy without entropy = -23.09330094
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 2.5765: real time 2.5792
HAMIL1: cpu time 4.9091: real time 4.9145
LRDIAG: cpu time 2.5486: real time 2.5513
LRDIIS: cpu time 12.3033: real time 12.3226
LRDIAG: cpu time 1.9751: real time 1.9769
--------------------------------------------
LOOP: cpu time 24.3128: real time 24.3446
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 = -23.09371281
---------------------------------------------------
free energy TOTEN = -23.09371281 eV
energy without entropy = -23.09371281
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 2.3414: real time 2.3438
HAMIL1: cpu time 4.8942: real time 4.8993
LRDIAG: cpu time 2.1448: real time 2.1466
LRDIIS: cpu time 12.5887: real time 12.6032
LRDIAG: cpu time 2.0692: real time 2.0760
--------------------------------------------
LOOP: cpu time 24.0384: real time 24.0690
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 = -23.09374221
---------------------------------------------------
free energy TOTEN = -23.09374221 eV
energy without entropy = -23.09374221
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 2.3921: real time 2.3945
HAMIL1: cpu time 4.8855: real time 4.8902
LRDIAG: cpu time 2.1180: real time 2.1200
LRDIIS: cpu time 12.9041: real time 12.9186
LRDIAG: cpu time 1.9609: real time 1.9626
--------------------------------------------
LOOP: cpu time 24.2607: real time 24.2859
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 = -23.09374430
---------------------------------------------------
free energy TOTEN = -23.09374430 eV
energy without entropy = -23.09374430
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 2.3342: real time 2.3368
HAMIL1: cpu time 4.8735: real time 4.8790
LRDIAG: cpu time 2.1349: real time 2.1371
LRDIIS: cpu time 13.3892: real time 13.4092
LRDIAG: cpu time 1.9770: real time 1.9787
--------------------------------------------
LOOP: cpu time 24.7090: real time 24.7410
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 = -23.09374803
---------------------------------------------------
free energy TOTEN = -23.09374803 eV
energy without entropy = -23.09374803
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 2.3398: real time 2.3421
HAMIL1: cpu time 4.9688: real time 4.9735
LRDIAG: cpu time 2.2076: real time 2.2094
LRDIIS: cpu time 13.4801: real time 13.5006
LRDIAG: cpu time 1.9419: real time 1.9435
--------------------------------------------
LOOP: cpu time 24.9382: real time 24.9692
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 = -23.09374947
---------------------------------------------------
free energy TOTEN = -23.09374947 eV
energy without entropy = -23.09374947
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 46.185 -0.001 -0.000
dielectric tensor component 1 : 7.256 -0.000 -0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 2.3302: real time 2.3327
HAMIL1: cpu time 4.9208: real time 4.9260
LRDIAG: cpu time 2.1524: real time 2.1543
LRDIIS: cpu time 13.7580: real time 13.7731
LRDIAG: cpu time 2.7953: real time 2.8032
--------------------------------------------
LOOP: cpu time 25.9568: real time 25.9894
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 = -22.48237943
---------------------------------------------------
free energy TOTEN = -22.48237943 eV
energy without entropy = -22.48237943
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 2.3470: real time 2.3535
HAMIL1: cpu time 5.0639: real time 5.0694
LRDIAG: cpu time 2.3162: real time 2.3179
LRDIIS: cpu time 12.1662: real time 12.1795
LRDIAG: cpu time 2.7486: real time 2.7512
--------------------------------------------
LOOP: cpu time 24.6420: real time 24.6716
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 = -23.07034293
---------------------------------------------------
free energy TOTEN = -23.07034293 eV
energy without entropy = -23.07034293
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 2.3265: real time 2.3290
HAMIL1: cpu time 4.8728: real time 4.8780
LRDIAG: cpu time 2.1050: real time 2.1082
LRDIIS: cpu time 12.1504: real time 12.1682
LRDIAG: cpu time 2.0698: real time 2.0715
--------------------------------------------
LOOP: cpu time 23.5246: real time 23.5550
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 = -23.07943094
---------------------------------------------------
free energy TOTEN = -23.07943094 eV
energy without entropy = -23.07943094
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 2.5471: real time 2.5503
HAMIL1: cpu time 4.9834: real time 4.9886
LRDIAG: cpu time 2.1165: real time 2.1183
LRDIIS: cpu time 12.4092: real time 12.4301
LRDIAG: cpu time 1.9520: real time 1.9539
--------------------------------------------
LOOP: cpu time 24.0083: real time 24.0412
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 = -23.07983536
---------------------------------------------------
free energy TOTEN = -23.07983536 eV
energy without entropy = -23.07983536
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 2.3193: real time 2.3218
HAMIL1: cpu time 4.8673: real time 4.8725
LRDIAG: cpu time 2.1074: real time 2.1095
LRDIIS: cpu time 12.7990: real time 12.8132
LRDIAG: cpu time 2.0576: real time 2.0593
--------------------------------------------
LOOP: cpu time 24.1506: real time 24.1764
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 = -23.07986551
---------------------------------------------------
free energy TOTEN = -23.07986551 eV
energy without entropy = -23.07986551
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 2.2968: real time 2.2989
HAMIL1: cpu time 5.0851: real time 5.0916
LRDIAG: cpu time 2.3281: real time 2.3349
LRDIIS: cpu time 12.9556: real time 12.9701
LRDIAG: cpu time 1.9836: real time 1.9851
--------------------------------------------
LOOP: cpu time 24.6494: real time 24.6807
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 = -23.07986753
---------------------------------------------------
free energy TOTEN = -23.07986753 eV
energy without entropy = -23.07986753
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 2.4200: real time 2.4228
HAMIL1: cpu time 4.9546: real time 4.9600
LRDIAG: cpu time 2.1393: real time 2.1413
LRDIIS: cpu time 13.7414: real time 13.7614
LRDIAG: cpu time 1.9518: real time 1.9535
--------------------------------------------
LOOP: cpu time 25.2073: real time 25.2390
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 = -23.07986915
---------------------------------------------------
free energy TOTEN = -23.07986915 eV
energy without entropy = -23.07986915
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 2.4016: real time 2.4040
HAMIL1: cpu time 5.0104: real time 5.0158
LRDIAG: cpu time 2.2048: real time 2.2072
LRDIIS: cpu time 13.4375: real time 13.4532
LRDIAG: cpu time 1.9682: real time 1.9696
--------------------------------------------
LOOP: cpu time 25.0226: real time 25.0499
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 = -23.07987048
---------------------------------------------------
free energy TOTEN = -23.07987048 eV
energy without entropy = -23.07987048
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : -0.000 46.158 -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 2.3232: real time 2.3256
HAMIL1: cpu time 4.8743: real time 4.8793
LRDIAG: cpu time 2.1093: real time 2.1114
LRDIIS: cpu time 13.6343: real time 13.6496
LRDIAG: cpu time 2.9141: real time 2.9168
--------------------------------------------
LOOP: cpu time 25.8553: real time 25.8828
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 = -23.46751734
---------------------------------------------------
free energy TOTEN = -23.46751734 eV
energy without entropy = -23.46751734
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 2.3207: real time 2.3229
HAMIL1: cpu time 4.9207: real time 4.9344
LRDIAG: cpu time 2.1415: real time 2.1434
LRDIIS: cpu time 12.0646: real time 12.0768
LRDIAG: cpu time 3.2056: real time 3.2082
--------------------------------------------
LOOP: cpu time 24.6533: real time 24.6857
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 = -24.19901118
---------------------------------------------------
free energy TOTEN = -24.19901118 eV
energy without entropy = -24.19901118
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 2.4099: real time 2.4121
HAMIL1: cpu time 4.8826: real time 4.8877
LRDIAG: cpu time 2.1250: real time 2.1265
LRDIIS: cpu time 12.1329: real time 12.1504
LRDIAG: cpu time 2.0265: real time 2.0281
--------------------------------------------
LOOP: cpu time 23.5770: real time 23.6049
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 = -24.21012584
---------------------------------------------------
free energy TOTEN = -24.21012584 eV
energy without entropy = -24.21012584
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 2.5732: real time 2.5758
HAMIL1: cpu time 4.9502: real time 4.9549
LRDIAG: cpu time 2.1615: real time 2.1632
LRDIIS: cpu time 12.4911: real time 12.5039
LRDIAG: cpu time 1.9676: real time 1.9690
--------------------------------------------
LOOP: cpu time 24.1437: real time 24.1669
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 = -24.21056044
---------------------------------------------------
free energy TOTEN = -24.21056044 eV
energy without entropy = -24.21056044
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 2.3909: real time 2.3931
HAMIL1: cpu time 4.9445: real time 4.9537
LRDIAG: cpu time 2.1175: real time 2.1188
LRDIIS: cpu time 12.5049: real time 12.5177
LRDIAG: cpu time 1.9621: real time 1.9636
--------------------------------------------
LOOP: cpu time 23.9199: real time 23.9470
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 = -24.21058976
---------------------------------------------------
free energy TOTEN = -24.21058976 eV
energy without entropy = -24.21058976
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 2.3257: real time 2.3280
HAMIL1: cpu time 4.9155: real time 4.9206
LRDIAG: cpu time 2.2240: real time 2.2258
LRDIIS: cpu time 12.9173: real time 12.9368
LRDIAG: cpu time 1.9873: real time 1.9887
--------------------------------------------
LOOP: cpu time 24.3699: real time 24.4000
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 = -24.21059181
---------------------------------------------------
free energy TOTEN = -24.21059181 eV
energy without entropy = -24.21059181
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 2.4029: real time 2.4051
HAMIL1: cpu time 4.9003: real time 4.9054
LRDIAG: cpu time 2.1195: real time 2.1211
LRDIIS: cpu time 13.2476: real time 13.2621
LRDIAG: cpu time 1.9466: real time 1.9481
--------------------------------------------
LOOP: cpu time 24.6170: real time 24.6420
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 = -24.21059379
---------------------------------------------------
free energy TOTEN = -24.21059379 eV
energy without entropy = -24.21059379
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 2.5326: real time 2.5391
HAMIL1: cpu time 4.8980: real time 4.9028
LRDIAG: cpu time 2.3236: real time 2.3254
LRDIIS: cpu time 13.4022: real time 13.4163
LRDIAG: cpu time 1.9874: real time 1.9889
--------------------------------------------
LOOP: cpu time 25.1438: real time 25.1726
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 = -24.21059532
---------------------------------------------------
free energy TOTEN = -24.21059532 eV
energy without entropy = -24.21059532
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.000 48.418
dielectric tensor component 3 : -0.000 -0.000 7.559
--------------------------------------------------------------------------------------------------------
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
------------------------------------------------------
7.256153 -0.000056 -0.000039
-0.000078 7.252428 -0.000037
-0.000045 -0.000028 7.558595
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
POT+DIJ: cpu time 2.4146: real time 2.4167
HAMIL1: cpu time 5.1230: real time 5.1323
LRDIAG: cpu time 2.1914: real time 2.1932
LRDIIS: cpu time 13.4581: real time 13.4723
LRDIAG: cpu time 2.7558: real time 2.7580
--------------------------------------------
LOOP: cpu time 25.9429: real time 25.9727
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 = -22.48954929
---------------------------------------------------
free energy TOTEN = -22.48954929 eV
energy without entropy = -22.48954929
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 2.3116: real time 2.3137
HAMIL1: cpu time 4.8728: real time 4.8777
LRDIAG: cpu time 2.2266: real time 2.2283
LRDIIS: cpu time 12.0818: real time 12.0964
LRDIAG: cpu time 2.7679: real time 2.7700
MIXING: cpu time 0.0287: real time 0.0287
--------------------------------------------
LOOP: cpu time 25.7105: real time 25.7369
Broyden mixing:
rms(total) = 0.69605E+00 rms(broyden)= 0.69593E+00
rms(prec ) = 0.82048E+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 = -23.08411267
---------------------------------------------------
free energy TOTEN = -23.08411267 eV
energy without entropy = -23.08411267
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 2.3690: real time 2.3711
HAMIL1: cpu time 4.9931: real time 4.9976
LRDIAG: cpu time 2.2262: real time 2.2277
LRDIIS: cpu time 12.0322: real time 12.0438
LRDIAG: cpu time 1.9568: real time 1.9587
MIXING: cpu time 0.0296: real time 0.0296
--------------------------------------------
LOOP: cpu time 25.0416: real time 25.0675
Broyden mixing:
rms(total) = 0.41103E+00 rms(broyden)= 0.41102E+00
rms(prec ) = 0.47826E+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 = -0.43848832
-V(xc)+E(xc) XCENC = 0.25245955
PAW double counting = 1.95163091 -1.94947382
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.25003910
---------------------------------------------------
free energy TOTEN = -22.43391078 eV
energy without entropy = -22.43391078
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 2.2966: real time 2.2986
HAMIL1: cpu time 4.8729: real time 4.8771
LRDIAG: cpu time 2.1110: real time 2.1125
LRDIIS: cpu time 12.3127: real time 12.3246
LRDIAG: cpu time 2.2611: real time 2.2626
MIXING: cpu time 0.0294: real time 0.0294
--------------------------------------------
LOOP: cpu time 25.4272: real time 25.4495
Broyden mixing:
rms(total) = 0.64087E-01 rms(broyden)= 0.64085E-01
rms(prec ) = 0.72811E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2199
2.0640 2.3758
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33114285
-V(xc)+E(xc) XCENC = 1.41782841
PAW double counting = 10.44330192 -10.42999096
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.44264637
---------------------------------------------------
free energy TOTEN = -22.34264985 eV
energy without entropy = -22.34264985
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 2.4394: real time 2.4414
HAMIL1: cpu time 4.9371: real time 4.9416
LRDIAG: cpu time 2.2836: real time 2.2878
LRDIIS: cpu time 12.6600: real time 12.6727
LRDIAG: cpu time 1.9646: real time 1.9660
MIXING: cpu time 0.0305: real time 0.0305
--------------------------------------------
LOOP: cpu time 25.7386: real time 25.7646
Broyden mixing:
rms(total) = 0.76415E-02 rms(broyden)= 0.76405E-02
rms(prec ) = 0.83497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0216
1.5012 2.4722 2.0915
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40622213
-V(xc)+E(xc) XCENC = 1.54861472
PAW double counting = 10.34796906 -10.33250109
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53658550
---------------------------------------------------
free energy TOTEN = -22.37872495 eV
energy without entropy = -22.37872495
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 2.2998: real time 2.3019
HAMIL1: cpu time 4.8869: real time 4.8913
LRDIAG: cpu time 2.1733: real time 2.1750
LRDIIS: cpu time 12.5698: real time 12.5856
LRDIAG: cpu time 1.9412: real time 1.9426
MIXING: cpu time 0.0317: real time 0.0318
--------------------------------------------
LOOP: cpu time 25.4061: real time 25.4324
Broyden mixing:
rms(total) = 0.37143E-02 rms(broyden)= 0.37140E-02
rms(prec ) = 0.39856E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1195
1.0582 3.0507 1.8656 2.5035
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41932070
-V(xc)+E(xc) XCENC = 1.56257564
PAW double counting = 10.14588490 -10.13045703
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54249042
---------------------------------------------------
free energy TOTEN = -22.38380761 eV
energy without entropy = -22.38380761
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 2.3541: real time 2.3562
HAMIL1: cpu time 4.9500: real time 4.9545
LRDIAG: cpu time 2.1195: real time 2.1211
LRDIIS: cpu time 12.5856: real time 12.5986
LRDIAG: cpu time 1.9888: real time 1.9903
MIXING: cpu time 0.0311: real time 0.0311
--------------------------------------------
LOOP: cpu time 25.4373: real time 25.4609
Broyden mixing:
rms(total) = 0.77766E-03 rms(broyden)= 0.77755E-03
rms(prec ) = 0.91610E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8670
2.8460 2.4394 1.9726 1.1562 0.9206
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42255005
-V(xc)+E(xc) XCENC = 1.56897159
PAW double counting = 9.94374142 -9.92840619
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54900967
---------------------------------------------------
free energy TOTEN = -22.38725291 eV
energy without entropy = -22.38725291
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 2.3052: real time 2.3114
HAMIL1: cpu time 4.8745: real time 4.8790
LRDIAG: cpu time 2.1053: real time 2.1069
LRDIIS: cpu time 12.8836: real time 12.8965
LRDIAG: cpu time 2.0586: real time 2.0600
MIXING: cpu time 0.0314: real time 0.0315
--------------------------------------------
LOOP: cpu time 25.6520: real time 25.6794
Broyden mixing:
rms(total) = 0.20160E-03 rms(broyden)= 0.20156E-03
rms(prec ) = 0.23604E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8884
2.9040 2.4522 2.0110 2.0110 0.9761 0.9761
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42522370
-V(xc)+E(xc) XCENC = 1.56966562
PAW double counting = 9.96910220 -9.95375896
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54687813
---------------------------------------------------
free energy TOTEN = -22.38709298 eV
energy without entropy = -22.38709298
----------------------------------------- Iteration 1( 9) ---------------------------------------
POT+DIJ: cpu time 2.3552: real time 2.3571
HAMIL1: cpu time 4.9193: real time 4.9236
LRDIAG: cpu time 2.1208: real time 2.1224
LRDIIS: cpu time 13.1323: real time 13.1483
LRDIAG: cpu time 2.0630: real time 2.0644
MIXING: cpu time 0.0320: real time 0.0320
--------------------------------------------
LOOP: cpu time 26.0328: real time 26.0590
Broyden mixing:
rms(total) = 0.43277E-04 rms(broyden)= 0.43267E-04
rms(prec ) = 0.49140E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8245
2.8889 2.5065 2.3194 1.9110 1.2005 1.0151 0.9297
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42480642
-V(xc)+E(xc) XCENC = 1.56963434
PAW double counting = 9.97158173 -9.95622839
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54733463
---------------------------------------------------
free energy TOTEN = -22.38715336 eV
energy without entropy = -22.38715336
----------------------------------------- Iteration 1( 10) ---------------------------------------
POT+DIJ: cpu time 2.2861: real time 2.2881
HAMIL1: cpu time 5.2223: real time 5.2272
LRDIAG: cpu time 2.2075: real time 2.2090
LRDIIS: cpu time 13.8994: real time 13.9160
LRDIAG: cpu time 2.0378: real time 2.0393
MIXING: cpu time 0.0333: real time 0.0334
--------------------------------------------
LOOP: cpu time 27.0638: real time 27.0913
Broyden mixing:
rms(total) = 0.20117E-04 rms(broyden)= 0.20116E-04
rms(prec ) = 0.21743E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8777
2.9266 2.7194 2.4535 2.1451 1.8651 1.0072 0.9521 0.9521
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42481117
-V(xc)+E(xc) XCENC = 1.56961271
PAW double counting = 9.97145122 -9.95609875
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54731316
---------------------------------------------------
free energy TOTEN = -22.38715915 eV
energy without entropy = -22.38715915
----------------------------------------- Iteration 1( 11) ---------------------------------------
POT+DIJ: cpu time 2.3159: real time 2.3177
HAMIL1: cpu time 5.0021: real time 5.0066
LRDIAG: cpu time 2.1023: real time 2.1038
LRDIIS: cpu time 14.4343: real time 14.4493
LRDIAG: cpu time 1.9382: real time 1.9397
MIXING: cpu time 0.0330: real time 0.0330
--------------------------------------------
LOOP: cpu time 27.2162: real time 27.2442
Broyden mixing:
rms(total) = 0.64635E-05 rms(broyden)= 0.64629E-05
rms(prec ) = 0.78158E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7886
2.9241 2.7493 2.4479 2.1419 1.9122 1.0505 1.0505 0.9469 0.8745
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42479305
-V(xc)+E(xc) XCENC = 1.56961760
PAW double counting = 9.97257447 -9.95722077
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54733974
---------------------------------------------------
free energy TOTEN = -22.38716149 eV
energy without entropy = -22.38716149
----------------------------------------- Iteration 1( 12) ---------------------------------------
POT+DIJ: cpu time 2.2843: real time 2.2864
HAMIL1: cpu time 4.8641: real time 4.8686
LRDIAG: cpu time 2.1029: real time 2.1047
LRDIIS: cpu time 15.1516: real time 15.1671
LRDIAG: cpu time 2.0245: real time 2.0259
MIXING: cpu time 0.0361: real time 0.0362
--------------------------------------------
LOOP: cpu time 27.9597: real time 27.9861
Broyden mixing:
rms(total) = 0.14497E-05 rms(broyden)= 0.14494E-05
rms(prec ) = 0.16013E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7201
2.9325 2.7359 2.4457 2.1592 1.8997 1.1727 1.1291 0.9113 0.9113 0.9039
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42480180
-V(xc)+E(xc) XCENC = 1.56961834
PAW double counting = 9.97251637 -9.95716287
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54733165
---------------------------------------------------
free energy TOTEN = -22.38716161 eV
energy without entropy = -22.38716161
----------------------------------------- Iteration 1( 13) ---------------------------------------
POT+DIJ: cpu time 2.3418: real time 2.3439
HAMIL1: cpu time 4.8716: real time 4.8787
LRDIAG: cpu time 2.1120: real time 2.1135
LRDIIS: cpu time 15.7037: real time 15.7198
LRDIAG: cpu time 1.9428: real time 1.9442
MIXING: cpu time 0.0224: real time 0.0224
--------------------------------------------
LOOP: cpu time 28.3853: real time 28.4144
Broyden mixing:
rms(total) = 0.11151E-05 rms(broyden)= 0.11150E-05
rms(prec ) = 0.12928E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6778
2.9530 2.7328 2.4496 2.1820 1.8732 1.5954 1.1243 0.9697 0.9697 0.9293
0.6768
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42480277
-V(xc)+E(xc) XCENC = 1.56961880
PAW double counting = 9.97251373 -9.95716028
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54733117
---------------------------------------------------
free energy TOTEN = -22.38716169 eV
energy without entropy = -22.38716169
----------------------------------------- Iteration 1( 14) ---------------------------------------
POT+DIJ: cpu time 2.2820: real time 2.2840
HAMIL1: cpu time 4.8640: real time 4.8685
LRDIAG: cpu time 2.0998: real time 2.1015
LRDIIS: cpu time 16.0157: real time 16.0351
LRDIAG: cpu time 1.9470: real time 1.9485
MIXING: cpu time 0.0351: real time 0.0351
--------------------------------------------
LOOP: cpu time 28.6413: real time 28.6716
Broyden mixing:
rms(total) = 0.59833E-06 rms(broyden)= 0.59826E-06
rms(prec ) = 0.66495E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6313
2.9491 2.7556 2.4352 2.2513 1.8695 1.8695 1.1020 0.9845 0.9845 0.9361
0.7632 0.6746
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42480405
-V(xc)+E(xc) XCENC = 1.56961921
PAW double counting = 9.97251395 -9.95716052
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54733038
---------------------------------------------------
free energy TOTEN = -22.38716179 eV
energy without entropy = -22.38716179
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 44.374 -0.001 -0.000
dielectric tensor component 1 : 7.011 -0.000 -0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0131: real time 0.0131
FORNL : cpu time 5.6707: real time 5.6742
STRESS: cpu time 11.1789: real time 11.1916
FORCOR: cpu time 0.0335: real time 0.0336
OFIELD: cpu time 0.0025: real time 0.0025
FORLOC: cpu time 0.0133: real time 0.0133
FORNL : cpu time 5.6685: real time 5.6730
STRESS: cpu time 11.1927: real time 11.2029
FORCOR: cpu time 0.0335: real time 0.0335
OFIELD: cpu time 0.0025: real time 0.0025
FORNLD: cpu time 511.2254: real time 511.7824
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
-0.00034 -0.63468 48.57995 ( -0.00003 -0.02511 1.91257)
-0.63467 0.00085 -0.00030 ( -0.02511 -0.00002 0.00000)
48.57990 -0.00026 -0.00047 ( 1.91257 0.00000 -0.00002)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.00000 -0.00761 0.58265
-0.00761 0.00001 -0.00000
0.58265 -0.00000 -0.00001
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.89144 2.53069 2.66151 0.00009 0.00002 ( 0.21284 4.00000)
1.54402 4.45721 7.57719 2.67824 0.00003 0.00002 ( 0.21284 4.00000)
0.00000 0.00000 0.00485 2.67079 0.00007 0.00002 ( 0.21291 4.00000)
0.00000 0.00000 5.04702 2.68277 0.00006 -0.00000 ( 0.21269 4.00000)
0.00000 3.56577 2.53069 2.66143 0.00002 -0.00003 ( 0.21284 4.00000)
0.00000 1.78289 7.57719 2.67819 0.00004 -0.00001 ( 0.21284 4.00000)
1.54402 2.67433 0.00485 2.67077 -0.00004 0.00005 ( 0.21291 4.00000)
1.54402 2.67433 5.04702 2.68270 -0.00002 -0.00004 ( 0.21269 4.00000)
1.54402 6.24010 2.53069 2.66140 -0.00005 0.00007 ( 0.21284 4.00000)
1.54402 9.80586 7.57719 2.67827 0.00002 0.00004 ( 0.21284 4.00000)
0.00000 5.34865 0.00485 2.67074 0.00007 0.00005 ( 0.21291 4.00000)
0.00000 5.34865 5.04702 2.68276 0.00001 0.00005 ( 0.21269 4.00000)
0.00000 8.91442 2.53069 2.66145 -0.00003 0.00001 ( 0.21284 4.00000)
0.00000 7.13154 7.57719 2.67821 -0.00005 0.00002 ( 0.21284 4.00000)
1.54402 8.02298 0.00485 2.67076 -0.00005 0.00000 ( 0.21291 4.00000)
1.54402 8.02298 5.04702 2.68279 -0.00006 0.00000 ( 0.21269 4.00000)
4.63208 0.89144 2.53069 2.66145 0.00001 0.00003 ( 0.21284 4.00000)
4.63208 4.45721 7.57719 2.67830 -0.00003 0.00001 ( 0.21284 4.00000)
3.08805 0.00000 0.00485 2.67083 -0.00001 0.00004 ( 0.21291 4.00000)
3.08805 0.00000 5.04702 2.68271 -0.00004 -0.00003 ( 0.21269 4.00000)
3.08805 3.56577 2.53069 2.66149 0.00004 -0.00003 ( 0.21284 4.00000)
3.08805 1.78289 7.57719 2.67825 0.00003 -0.00001 ( 0.21284 4.00000)
4.63208 2.67433 0.00485 2.67079 0.00003 0.00003 ( 0.21291 4.00000)
4.63208 2.67433 5.04702 2.68275 0.00002 -0.00003 ( 0.21269 4.00000)
4.63208 6.24010 2.53069 2.66146 -0.00001 -0.00006 ( 0.21284 4.00000)
4.63208 9.80586 7.57719 2.67833 -0.00001 0.00002 ( 0.21284 4.00000)
3.08805 5.34865 0.00485 2.67076 -0.00003 -0.00000 ( 0.21291 4.00000)
3.08805 5.34865 5.04702 2.68274 -0.00004 -0.00002 ( 0.21269 4.00000)
3.08805 8.91442 2.53069 2.66149 -0.00003 0.00000 ( 0.21284 4.00000)
3.08805 7.13154 7.57719 2.67824 -0.00000 0.00003 ( 0.21284 4.00000)
4.63208 8.02298 0.00485 2.67073 0.00004 -0.00001 ( 0.21291 4.00000)
4.63208 8.02298 5.04702 2.68271 0.00008 0.00007 ( 0.21269 4.00000)
7.72012 0.89144 2.53069 2.66146 0.00004 -0.00002 ( 0.21284 4.00000)
7.72012 4.45721 7.57719 2.67831 0.00002 0.00003 ( 0.21284 4.00000)
6.17610 0.00000 0.00485 2.67076 0.00000 0.00001 ( 0.21291 4.00000)
6.17610 0.00000 5.04702 2.68275 0.00004 0.00004 ( 0.21269 4.00000)
6.17610 3.56577 2.53069 2.66145 0.00004 -0.00001 ( 0.21284 4.00000)
6.17610 1.78289 7.57719 2.67825 0.00004 0.00003 ( 0.21284 4.00000)
7.72012 2.67433 0.00485 2.67084 -0.00001 0.00009 ( 0.21291 4.00000)
7.72012 2.67433 5.04702 2.68275 -0.00000 -0.00001 ( 0.21269 4.00000)
7.72012 6.24010 2.53069 2.66148 0.00004 0.00002 ( 0.21284 4.00000)
7.72012 9.80586 7.57719 2.67822 0.00004 -0.00006 ( 0.21284 4.00000)
6.17610 5.34865 0.00485 2.67082 -0.00005 0.00006 ( 0.21291 4.00000)
6.17610 5.34865 5.04702 2.68280 -0.00000 -0.00005 ( 0.21269 4.00000)
6.17610 8.91442 2.53069 2.66144 0.00004 -0.00008 ( 0.21284 4.00000)
6.17610 7.13154 7.57719 2.67825 -0.00002 0.00003 ( 0.21284 4.00000)
7.72012 8.02298 0.00485 2.67073 0.00002 -0.00004 ( 0.21291 4.00000)
7.72012 8.02298 5.04702 2.68281 -0.00003 -0.00001 ( 0.21269 4.00000)
10.80818 0.89144 2.53069 2.66147 0.00002 -0.00005 ( 0.21284 4.00000)
10.80818 4.45721 7.57719 2.67835 -0.00005 0.00001 ( 0.21284 4.00000)
9.26415 0.00000 0.00485 2.67078 0.00005 -0.00002 ( 0.21291 4.00000)
9.26415 0.00000 5.04702 2.68271 -0.00002 0.00000 ( 0.21269 4.00000)
9.26415 3.56577 2.53069 2.66150 0.00002 0.00004 ( 0.21284 4.00000)
9.26415 1.78289 7.57719 2.67830 0.00002 0.00001 ( 0.21284 4.00000)
10.80818 2.67433 0.00485 2.67077 0.00002 0.00009 ( 0.21291 4.00000)
10.80818 2.67433 5.04702 2.68275 -0.00000 0.00001 ( 0.21269 4.00000)
10.80818 6.24010 2.53069 2.66151 -0.00003 0.00006 ( 0.21284 4.00000)
10.80818 9.80586 7.57719 2.67830 0.00003 0.00003 ( 0.21284 4.00000)
9.26415 5.34865 0.00485 2.67075 0.00000 -0.00000 ( 0.21291 4.00000)
9.26415 5.34865 5.04702 2.68285 0.00005 -0.00007 ( 0.21269 4.00000)
9.26415 8.91442 2.53069 2.66147 0.00002 0.00007 ( 0.21284 4.00000)
9.26415 7.13154 7.57719 2.67826 0.00002 0.00005 ( 0.21284 4.00000)
10.80818 8.02298 0.00485 2.67078 -0.00006 0.00000 ( 0.21291 4.00000)
10.80818 8.02298 5.04702 2.68271 -0.00002 -0.00005 ( 0.21269 4.00000)
1.54402 0.89144 4.43297 -2.69717 0.00007 0.00008 ( -0.08995 4.00000)
1.54402 4.45721 9.47693 -2.69243 0.00012 -0.00008 ( -0.08950 4.00000)
0.00000 0.00000 1.87353 -2.64195 0.00017 -0.00001 ( -0.08950 4.00000)
0.00000 10.69730 6.96842 -2.65533 0.00016 -0.00002 ( -0.08959 4.00000)
0.00000 3.56576 4.43297 -2.69704 0.00006 0.00011 ( -0.08995 4.00000)
0.00000 1.78289 9.47693 -2.69241 0.00010 0.00005 ( -0.08950 4.00000)
1.54402 2.67433 1.87353 -2.64200 0.00003 -0.00001 ( -0.08950 4.00000)
1.54402 2.67433 6.96842 -2.65520 0.00007 0.00009 ( -0.08959 4.00000)
1.54402 6.24009 4.43297 -2.69703 0.00016 -0.00006 ( -0.08995 4.00000)
1.54402 9.80586 9.47693 -2.69243 0.00002 0.00001 ( -0.08950 4.00000)
0.00000 5.34865 1.87353 -2.64194 -0.00000 0.00009 ( -0.08950 4.00000)
0.00000 5.34865 6.96842 -2.65527 0.00006 0.00013 ( -0.08959 4.00000)
0.00000 8.91441 4.43297 -2.69713 0.00014 -0.00004 ( -0.08995 4.00000)
0.00000 7.13154 9.47693 -2.69261 -0.00010 0.00006 ( -0.08950 4.00000)
1.54402 8.02298 1.87353 -2.64201 0.00004 0.00001 ( -0.08950 4.00000)
1.54402 8.02298 6.96842 -2.65528 -0.00003 -0.00006 ( -0.08959 4.00000)
4.63208 0.89144 4.43297 -2.69705 0.00002 0.00004 ( -0.08995 4.00000)
4.63208 4.45721 9.47693 -2.69241 -0.00008 0.00013 ( -0.08950 4.00000)
3.08805 0.00000 1.87353 -2.64188 0.00002 0.00005 ( -0.08950 4.00000)
3.08805 10.69730 6.96842 -2.65524 0.00013 0.00001 ( -0.08959 4.00000)
3.08805 3.56576 4.43297 -2.69714 0.00004 0.00006 ( -0.08995 4.00000)
3.08805 1.78289 9.47693 -2.69237 -0.00007 0.00000 ( -0.08950 4.00000)
4.63208 2.67433 1.87353 -2.64196 0.00011 0.00014 ( -0.08950 4.00000)
4.63208 2.67433 6.96842 -2.65523 0.00013 0.00000 ( -0.08959 4.00000)
4.63208 6.24009 4.43297 -2.69704 -0.00002 0.00010 ( -0.08995 4.00000)
4.63208 9.80586 9.47693 -2.69251 0.00001 0.00001 ( -0.08950 4.00000)
3.08805 5.34865 1.87353 -2.64189 0.00001 -0.00011 ( -0.08950 4.00000)
3.08805 5.34865 6.96842 -2.65532 0.00012 0.00001 ( -0.08959 4.00000)
3.08805 8.91441 4.43297 -2.69710 0.00008 0.00000 ( -0.08995 4.00000)
3.08805 7.13154 9.47693 -2.69245 0.00019 -0.00003 ( -0.08950 4.00000)
4.63208 8.02298 1.87353 -2.64203 0.00001 0.00007 ( -0.08950 4.00000)
4.63208 8.02298 6.96842 -2.65527 0.00017 -0.00001 ( -0.08959 4.00000)
7.72012 0.89144 4.43297 -2.69697 0.00009 -0.00011 ( -0.08995 4.00000)
7.72012 4.45721 9.47693 -2.69252 0.00019 0.00009 ( -0.08950 4.00000)
6.17610 0.00000 1.87353 -2.64199 -0.00005 -0.00003 ( -0.08950 4.00000)
6.17610 10.69730 6.96842 -2.65511 0.00007 -0.00002 ( -0.08959 4.00000)
6.17610 3.56576 4.43297 -2.69713 0.00005 -0.00006 ( -0.08995 4.00000)
6.17610 1.78289 9.47693 -2.69244 -0.00015 0.00002 ( -0.08950 4.00000)
7.72012 2.67433 1.87353 -2.64200 -0.00002 -0.00009 ( -0.08950 4.00000)
7.72012 2.67433 6.96842 -2.65521 0.00012 0.00005 ( -0.08959 4.00000)
7.72012 6.24009 4.43297 -2.69708 -0.00000 -0.00002 ( -0.08995 4.00000)
7.72012 9.80586 9.47693 -2.69249 -0.00004 -0.00006 ( -0.08950 4.00000)
6.17610 5.34865 1.87353 -2.64194 0.00006 0.00001 ( -0.08950 4.00000)
6.17610 5.34865 6.96842 -2.65533 0.00014 0.00023 ( -0.08959 4.00000)
6.17610 8.91441 4.43297 -2.69699 0.00008 0.00013 ( -0.08995 4.00000)
6.17610 7.13154 9.47693 -2.69247 0.00004 -0.00000 ( -0.08950 4.00000)
7.72012 8.02298 1.87353 -2.64202 0.00002 0.00010 ( -0.08950 4.00000)
7.72012 8.02298 6.96842 -2.65536 0.00018 -0.00010 ( -0.08959 4.00000)
10.80818 0.89144 4.43297 -2.69704 0.00000 0.00018 ( -0.08995 4.00000)
10.80818 4.45721 9.47693 -2.69243 0.00002 0.00010 ( -0.08950 4.00000)
9.26415 0.00000 1.87353 -2.64202 0.00011 0.00005 ( -0.08950 4.00000)
9.26415 10.69730 6.96842 -2.65523 0.00007 -0.00004 ( -0.08959 4.00000)
9.26415 3.56576 4.43297 -2.69710 0.00015 -0.00006 ( -0.08995 4.00000)
9.26415 1.78289 9.47693 -2.69243 -0.00005 0.00005 ( -0.08950 4.00000)
10.80818 2.67433 1.87353 -2.64194 0.00004 0.00014 ( -0.08950 4.00000)
10.80818 2.67433 6.96842 -2.65526 0.00009 0.00009 ( -0.08959 4.00000)
10.80818 6.24009 4.43297 -2.69710 0.00003 0.00010 ( -0.08995 4.00000)
10.80818 9.80586 9.47693 -2.69241 0.00007 -0.00014 ( -0.08950 4.00000)
9.26415 5.34865 1.87353 -2.64192 0.00010 0.00007 ( -0.08950 4.00000)
9.26415 5.34865 6.96842 -2.65531 0.00006 0.00003 ( -0.08959 4.00000)
9.26415 8.91441 4.43297 -2.69710 -0.00005 0.00006 ( -0.08995 4.00000)
9.26415 7.13154 9.47693 -2.69240 0.00007 -0.00001 ( -0.08950 4.00000)
10.80818 8.02298 1.87353 -2.64190 0.00013 -0.00004 ( -0.08950 4.00000)
10.80818 8.02298 6.96842 -2.65528 -0.00002 0.00015 ( -0.08959 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.10415 0.00396 0.00229
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 2.3965: real time 2.3989
HAMIL1: cpu time 5.0355: real time 5.0410
LRDIAG: cpu time 2.2647: real time 2.2664
LRDIIS: cpu time 13.4760: real time 13.4966
LRDIAG: cpu time 2.7514: real time 2.7535
--------------------------------------------
LOOP: cpu time 25.9241: real time 25.9565
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 = -22.48237943
---------------------------------------------------
free energy TOTEN = -22.48237943 eV
energy without entropy = -22.48237943
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 2.3037: real time 2.3059
HAMIL1: cpu time 4.8606: real time 4.8655
LRDIAG: cpu time 2.1645: real time 2.1661
LRDIIS: cpu time 12.1664: real time 12.1788
LRDIAG: cpu time 3.0154: real time 3.0180
MIXING: cpu time 0.0272: real time 0.0272
--------------------------------------------
LOOP: cpu time 26.0092: real time 26.0341
Broyden mixing:
rms(total) = 0.69599E+00 rms(broyden)= 0.69568E+00
rms(prec ) = 0.82023E+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 = -23.07034293
---------------------------------------------------
free energy TOTEN = -23.07034293 eV
energy without entropy = -23.07034293
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 2.3639: real time 2.3661
HAMIL1: cpu time 4.9277: real time 4.9371
LRDIAG: cpu time 2.2557: real time 2.2575
LRDIIS: cpu time 12.0667: real time 12.0792
LRDIAG: cpu time 2.0087: real time 2.0104
MIXING: cpu time 0.0164: real time 0.0164
--------------------------------------------
LOOP: cpu time 25.5117: real time 25.5409
Broyden mixing:
rms(total) = 0.41086E+00 rms(broyden)= 0.41085E+00
rms(prec ) = 0.47807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3587
2.3587
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43847834
-V(xc)+E(xc) XCENC = 0.25271096
PAW double counting = 1.95142103 -1.94926378
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.23604015
---------------------------------------------------
free energy TOTEN = -22.41965027 eV
energy without entropy = -22.41965027
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 2.2665: real time 2.2688
HAMIL1: cpu time 4.8660: real time 4.8708
LRDIAG: cpu time 2.1123: real time 2.1144
LRDIIS: cpu time 12.2087: real time 12.2261
LRDIAG: cpu time 2.0599: real time 2.0614
MIXING: cpu time 0.0183: real time 0.0183
--------------------------------------------
LOOP: cpu time 25.0557: real time 25.0852
Broyden mixing:
rms(total) = 0.64027E-01 rms(broyden)= 0.64021E-01
rms(prec ) = 0.72729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2185
2.0572 2.3798
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33005542
-V(xc)+E(xc) XCENC = 1.41721724
PAW double counting = 10.44663240 -10.43331932
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.42939455
---------------------------------------------------
free energy TOTEN = -22.32891966 eV
energy without entropy = -22.32891966
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 2.4860: real time 2.4890
HAMIL1: cpu time 4.9501: real time 4.9554
LRDIAG: cpu time 2.1402: real time 2.1418
LRDIIS: cpu time 12.3168: real time 12.3309
LRDIAG: cpu time 1.9757: real time 1.9806
MIXING: cpu time 0.0180: real time 0.0180
--------------------------------------------
LOOP: cpu time 25.3039: real time 25.3338
Broyden mixing:
rms(total) = 0.76807E-02 rms(broyden)= 0.76789E-02
rms(prec ) = 0.83849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0142
1.4757 2.4670 2.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40644538
-V(xc)+E(xc) XCENC = 1.54855498
PAW double counting = 10.35170236 -10.33623159
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52245040
---------------------------------------------------
free energy TOTEN = -22.36487003 eV
energy without entropy = -22.36487003
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 2.2914: real time 2.2938
HAMIL1: cpu time 4.8681: real time 4.8729
LRDIAG: cpu time 2.1225: real time 2.1242
LRDIIS: cpu time 12.6129: real time 12.6266
LRDIAG: cpu time 2.0721: real time 2.0737
MIXING: cpu time 0.0175: real time 0.0175
--------------------------------------------
LOOP: cpu time 25.3844: real time 25.4099
Broyden mixing:
rms(total) = 0.37187E-02 rms(broyden)= 0.37181E-02
rms(prec ) = 0.39949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1056
1.0501 3.0027 1.8631 2.5065
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41863369
-V(xc)+E(xc) XCENC = 1.56211641
PAW double counting = 10.14555879 -10.13013149
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52884139
---------------------------------------------------
free energy TOTEN = -22.36993137 eV
energy without entropy = -22.36993137
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 2.4094: real time 2.4115
HAMIL1: cpu time 4.9884: real time 4.9975
LRDIAG: cpu time 2.2370: real time 2.2390
LRDIIS: cpu time 12.8599: real time 12.8729
LRDIAG: cpu time 1.9769: real time 1.9784
MIXING: cpu time 0.0198: real time 0.0198
--------------------------------------------
LOOP: cpu time 26.0682: real time 26.0971
Broyden mixing:
rms(total) = 0.75222E-03 rms(broyden)= 0.75199E-03
rms(prec ) = 0.89333E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8676
2.8241 2.4321 1.9800 0.9417 1.1599
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42206630
-V(xc)+E(xc) XCENC = 1.56855775
PAW double counting = 9.94412760 -9.92879562
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53517793
---------------------------------------------------
free energy TOTEN = -22.37335450 eV
energy without entropy = -22.37335450
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 2.3109: real time 2.3132
HAMIL1: cpu time 4.8812: real time 4.8858
LRDIAG: cpu time 2.1253: real time 2.1270
LRDIIS: cpu time 12.8997: real time 12.9180
LRDIAG: cpu time 1.9687: real time 1.9702
MIXING: cpu time 0.0185: real time 0.0185
--------------------------------------------
LOOP: cpu time 25.6209: real time 25.6505
Broyden mixing:
rms(total) = 0.21199E-03 rms(broyden)= 0.21187E-03
rms(prec ) = 0.24818E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8587
2.9017 2.4554 1.9191 1.9191 0.9783 0.9783
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42484365
-V(xc)+E(xc) XCENC = 1.56935891
PAW double counting = 9.96792385 -9.95258403
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53308877
---------------------------------------------------
free energy TOTEN = -22.37323368 eV
energy without entropy = -22.37323368
----------------------------------------- Iteration 2( 9) ---------------------------------------
POT+DIJ: cpu time 2.2852: real time 2.2877
HAMIL1: cpu time 4.9205: real time 4.9252
LRDIAG: cpu time 2.1279: real time 2.1294
LRDIIS: cpu time 13.2213: real time 13.2362
LRDIAG: cpu time 1.9749: real time 1.9792
MIXING: cpu time 0.0191: real time 0.0192
--------------------------------------------
LOOP: cpu time 25.9748: real time 26.0037
Broyden mixing:
rms(total) = 0.53991E-04 rms(broyden)= 0.53970E-04
rms(prec ) = 0.58798E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8202
2.8844 2.4990 2.3127 1.9101 1.1836 1.0230 0.9287
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42440498
-V(xc)+E(xc) XCENC = 1.56932921
PAW double counting = 9.96824581 -9.95289793
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53357543
---------------------------------------------------
free energy TOTEN = -22.37330332 eV
energy without entropy = -22.37330332
----------------------------------------- Iteration 2( 10) ---------------------------------------
POT+DIJ: cpu time 2.3693: real time 2.3714
HAMIL1: cpu time 5.0025: real time 5.0070
LRDIAG: cpu time 2.2334: real time 2.2350
LRDIIS: cpu time 13.8326: real time 13.8472
LRDIAG: cpu time 1.9619: real time 1.9633
MIXING: cpu time 0.0199: real time 0.0199
--------------------------------------------
LOOP: cpu time 26.8322: real time 26.8575
Broyden mixing:
rms(total) = 0.20221E-04 rms(broyden)= 0.20217E-04
rms(prec ) = 0.22090E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8206
2.9085 2.5334 2.4642 2.0275 1.6502 1.0600 0.9605 0.9605
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42440935
-V(xc)+E(xc) XCENC = 1.56931003
PAW double counting = 9.96939091 -9.95404212
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53355760
---------------------------------------------------
free energy TOTEN = -22.37330812 eV
energy without entropy = -22.37330812
----------------------------------------- Iteration 2( 11) ---------------------------------------
POT+DIJ: cpu time 2.2835: real time 2.2856
HAMIL1: cpu time 4.8847: real time 4.8921
LRDIAG: cpu time 2.0925: real time 2.0941
LRDIIS: cpu time 14.4115: real time 14.4267
LRDIAG: cpu time 2.1002: real time 2.1016
MIXING: cpu time 0.0210: real time 0.0210
--------------------------------------------
LOOP: cpu time 27.2348: real time 27.2635
Broyden mixing:
rms(total) = 0.87400E-05 rms(broyden)= 0.87389E-05
rms(prec ) = 0.10461E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7897
2.9244 2.7296 2.4519 2.1004 1.8927 1.1454 1.0274 0.9689 0.8670
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42439141
-V(xc)+E(xc) XCENC = 1.56931748
PAW double counting = 9.97035468 -9.95500465
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53358711
---------------------------------------------------
free energy TOTEN = -22.37331100 eV
energy without entropy = -22.37331100
----------------------------------------- Iteration 2( 12) ---------------------------------------
POT+DIJ: cpu time 2.2907: real time 2.2928
HAMIL1: cpu time 4.9216: real time 4.9262
LRDIAG: cpu time 2.2582: real time 2.2599
LRDIIS: cpu time 15.0245: real time 15.0430
LRDIAG: cpu time 1.9571: real time 1.9585
MIXING: cpu time 0.0215: real time 0.0215
--------------------------------------------
LOOP: cpu time 27.8878: real time 27.9172
Broyden mixing:
rms(total) = 0.16167E-05 rms(broyden)= 0.16156E-05
rms(prec ) = 0.18171E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7270
2.9292 2.6991 2.4422 2.1556 1.8867 1.1674 1.1674 0.9395 0.9395 0.9430
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42439903
-V(xc)+E(xc) XCENC = 1.56931655
PAW double counting = 9.97041365 -9.95506386
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53357877
---------------------------------------------------
free energy TOTEN = -22.37331145 eV
energy without entropy = -22.37331145
----------------------------------------- Iteration 2( 13) ---------------------------------------
POT+DIJ: cpu time 2.2863: real time 2.2884
HAMIL1: cpu time 4.8778: real time 4.8823
LRDIAG: cpu time 2.1122: real time 2.1137
LRDIIS: cpu time 15.4990: real time 15.5179
LRDIAG: cpu time 2.0659: real time 2.0673
MIXING: cpu time 0.0228: real time 0.0228
--------------------------------------------
LOOP: cpu time 28.2695: real time 28.2990
Broyden mixing:
rms(total) = 0.12218E-05 rms(broyden)= 0.12217E-05
rms(prec ) = 0.14189E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6727
2.9346 2.7118 2.4405 2.2039 1.8894 1.3986 1.2034 0.9805 0.9805 0.9388
0.7179
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42439987
-V(xc)+E(xc) XCENC = 1.56931694
PAW double counting = 9.97040897 -9.95505923
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53357840
---------------------------------------------------
free energy TOTEN = -22.37331160 eV
energy without entropy = -22.37331160
----------------------------------------- Iteration 2( 14) ---------------------------------------
POT+DIJ: cpu time 2.3521: real time 2.3543
HAMIL1: cpu time 4.9820: real time 4.9868
LRDIAG: cpu time 2.1312: real time 2.1328
LRDIIS: cpu time 15.7549: real time 15.7717
LRDIAG: cpu time 1.9635: real time 1.9664
MIXING: cpu time 0.0353: real time 0.0353
--------------------------------------------
LOOP: cpu time 28.6373: real time 28.6679
Broyden mixing:
rms(total) = 0.60645E-06 rms(broyden)= 0.60635E-06
rms(prec ) = 0.67937E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6245
2.9362 2.7260 2.4356 2.2637 1.8910 1.6071 1.2171 0.9985 0.9985 0.9398
0.7405 0.7405
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42440105
-V(xc)+E(xc) XCENC = 1.56931714
PAW double counting = 9.97041249 -9.95506277
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53357742
---------------------------------------------------
free energy TOTEN = -22.37331160 eV
energy without entropy = -22.37331160
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : -0.000 44.347 -0.000
dielectric tensor component 2 : -0.000 7.007 -0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0132: real time 0.0132
FORNL : cpu time 5.6768: real time 5.6809
STRESS: cpu time 11.1904: real time 11.2002
FORCOR: cpu time 0.0336: real time 0.0336
OFIELD: cpu time 0.0026: real time 0.0026
FORLOC: cpu time 0.0128: real time 0.0128
FORNL : cpu time 5.6740: real time 5.6779
STRESS: cpu time 11.3305: real time 11.3437
FORCOR: cpu time 0.0335: real time 0.0335
OFIELD: cpu time 0.0028: real time 0.0028
FORNLD: cpu time 510.0470: real time 510.5335
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
-0.63575 -0.00008 -0.00072 ( -0.02511 0.00000 -0.00000)
-0.00012 0.63485 48.57756 ( 0.00000 0.02512 1.91263)
-0.00070 48.57762 -0.00006 ( -0.00000 1.91263 -0.00000)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
-0.00762 -0.00000 -0.00001
-0.00000 0.00761 0.58262
-0.00001 0.58262 -0.00000
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.89144 2.53069 0.00001 2.66172 0.00002 ( 0.21284 4.00000)
1.54402 4.45721 7.57719 0.00001 2.67850 0.00000 ( 0.21284 4.00000)
0.00000 0.00000 0.00485 -0.00001 2.67095 0.00000 ( 0.21291 4.00000)
0.00000 0.00000 5.04702 -0.00002 2.68286 0.00004 ( 0.21269 4.00000)
0.00000 3.56577 2.53069 -0.00007 2.66169 0.00000 ( 0.21284 4.00000)
0.00000 1.78289 7.57719 -0.00008 2.67853 0.00001 ( 0.21284 4.00000)
1.54402 2.67433 0.00485 0.00005 2.67091 0.00005 ( 0.21291 4.00000)
1.54402 2.67433 5.04702 0.00005 2.68288 -0.00006 ( 0.21269 4.00000)
1.54402 6.24010 2.53069 -0.00001 2.66169 0.00004 ( 0.21284 4.00000)
1.54402 9.80586 7.57719 -0.00000 2.67852 0.00011 ( 0.21284 4.00000)
0.00000 5.34865 0.00485 0.00004 2.67096 0.00005 ( 0.21291 4.00000)
0.00000 5.34865 5.04702 -0.00004 2.68284 -0.00001 ( 0.21269 4.00000)
0.00000 8.91442 2.53069 -0.00004 2.66170 -0.00007 ( 0.21284 4.00000)
0.00000 7.13154 7.57719 -0.00005 2.67852 -0.00006 ( 0.21284 4.00000)
1.54402 8.02298 0.00485 0.00006 2.67093 -0.00002 ( 0.21291 4.00000)
1.54402 8.02298 5.04702 -0.00001 2.68285 -0.00001 ( 0.21269 4.00000)
4.63208 0.89144 2.53069 0.00003 2.66173 0.00005 ( 0.21284 4.00000)
4.63208 4.45721 7.57719 0.00004 2.67851 -0.00002 ( 0.21284 4.00000)
3.08805 0.00000 0.00485 0.00000 2.67093 -0.00010 ( 0.21291 4.00000)
3.08805 0.00000 5.04702 0.00001 2.68288 -0.00004 ( 0.21269 4.00000)
3.08805 3.56577 2.53069 0.00005 2.66166 -0.00000 ( 0.21284 4.00000)
3.08805 1.78289 7.57719 0.00003 2.67853 0.00005 ( 0.21284 4.00000)
4.63208 2.67433 0.00485 -0.00002 2.67089 0.00002 ( 0.21291 4.00000)
4.63208 2.67433 5.04702 -0.00004 2.68294 -0.00005 ( 0.21269 4.00000)
4.63208 6.24010 2.53069 -0.00002 2.66162 0.00004 ( 0.21284 4.00000)
4.63208 9.80586 7.57719 -0.00002 2.67851 -0.00001 ( 0.21284 4.00000)
3.08805 5.34865 0.00485 0.00005 2.67092 -0.00001 ( 0.21291 4.00000)
3.08805 5.34865 5.04702 0.00002 2.68280 -0.00003 ( 0.21269 4.00000)
3.08805 8.91442 2.53069 0.00004 2.66161 -0.00006 ( 0.21284 4.00000)
3.08805 7.13154 7.57719 0.00005 2.67842 -0.00008 ( 0.21284 4.00000)
4.63208 8.02298 0.00485 -0.00004 2.67094 -0.00003 ( 0.21291 4.00000)
4.63208 8.02298 5.04702 0.00002 2.68284 -0.00008 ( 0.21269 4.00000)
7.72012 0.89144 2.53069 -0.00004 2.66163 0.00004 ( 0.21284 4.00000)
7.72012 4.45721 7.57719 -0.00002 2.67852 -0.00007 ( 0.21284 4.00000)
6.17610 0.00000 0.00485 -0.00001 2.67088 -0.00005 ( 0.21291 4.00000)
6.17610 0.00000 5.04702 0.00004 2.68289 -0.00006 ( 0.21269 4.00000)
6.17610 3.56577 2.53069 0.00001 2.66168 0.00011 ( 0.21284 4.00000)
6.17610 1.78289 7.57719 -0.00000 2.67853 -0.00003 ( 0.21284 4.00000)
7.72012 2.67433 0.00485 -0.00005 2.67090 0.00005 ( 0.21291 4.00000)
7.72012 2.67433 5.04702 -0.00003 2.68289 -0.00001 ( 0.21269 4.00000)
7.72012 6.24010 2.53069 -0.00001 2.66168 -0.00004 ( 0.21284 4.00000)
7.72012 9.80586 7.57719 -0.00001 2.67856 -0.00001 ( 0.21284 4.00000)
6.17610 5.34865 0.00485 -0.00001 2.67090 -0.00002 ( 0.21291 4.00000)
6.17610 5.34865 5.04702 0.00004 2.68284 -0.00003 ( 0.21269 4.00000)
6.17610 8.91442 2.53069 0.00014 2.66168 0.00005 ( 0.21284 4.00000)
6.17610 7.13154 7.57719 0.00001 2.67844 -0.00003 ( 0.21284 4.00000)
7.72012 8.02298 0.00485 0.00003 2.67097 0.00008 ( 0.21291 4.00000)
7.72012 8.02298 5.04702 0.00001 2.68287 0.00007 ( 0.21269 4.00000)
10.80818 0.89144 2.53069 0.00006 2.66168 -0.00004 ( 0.21284 4.00000)
10.80818 4.45721 7.57719 0.00004 2.67846 -0.00005 ( 0.21284 4.00000)
9.26415 0.00000 0.00485 0.00003 2.67087 -0.00003 ( 0.21291 4.00000)
9.26415 0.00000 5.04702 -0.00006 2.68288 -0.00001 ( 0.21269 4.00000)
9.26415 3.56577 2.53069 -0.00000 2.66168 0.00006 ( 0.21284 4.00000)
9.26415 1.78289 7.57719 -0.00001 2.67848 0.00008 ( 0.21284 4.00000)
10.80818 2.67433 0.00485 0.00003 2.67086 0.00002 ( 0.21291 4.00000)
10.80818 2.67433 5.04702 0.00001 2.68286 -0.00006 ( 0.21269 4.00000)
10.80818 6.24010 2.53069 0.00010 2.66161 0.00005 ( 0.21284 4.00000)
10.80818 9.80586 7.57719 -0.00001 2.67850 -0.00002 ( 0.21284 4.00000)
9.26415 5.34865 0.00485 0.00005 2.67095 -0.00001 ( 0.21291 4.00000)
9.26415 5.34865 5.04702 -0.00006 2.68289 0.00002 ( 0.21269 4.00000)
9.26415 8.91442 2.53069 -0.00000 2.66165 0.00006 ( 0.21284 4.00000)
9.26415 7.13154 7.57719 0.00001 2.67848 -0.00005 ( 0.21284 4.00000)
10.80818 8.02298 0.00485 0.00005 2.67086 0.00004 ( 0.21291 4.00000)
10.80818 8.02298 5.04702 -0.00003 2.68285 0.00005 ( 0.21269 4.00000)
1.54402 0.89144 4.43297 0.00020 -2.69683 0.00000 ( -0.08995 4.00000)
1.54402 4.45721 9.47693 0.00005 -2.69186 -0.00000 ( -0.08950 4.00000)
0.00000 0.00000 1.87353 -0.00002 -2.64129 0.00009 ( -0.08950 4.00000)
0.00000 10.69730 6.96842 0.00001 -2.65486 -0.00008 ( -0.08959 4.00000)
0.00000 3.56576 4.43297 -0.00004 -2.69684 -0.00004 ( -0.08995 4.00000)
0.00000 1.78289 9.47693 -0.00003 -2.69179 0.00011 ( -0.08950 4.00000)
1.54402 2.67433 1.87353 0.00005 -2.64121 -0.00010 ( -0.08950 4.00000)
1.54402 2.67433 6.96842 0.00017 -2.65497 0.00001 ( -0.08959 4.00000)
1.54402 6.24009 4.43297 -0.00004 -2.69686 0.00002 ( -0.08995 4.00000)
1.54402 9.80586 9.47693 0.00007 -2.69190 0.00004 ( -0.08950 4.00000)
0.00000 5.34865 1.87353 -0.00005 -2.64137 0.00009 ( -0.08950 4.00000)
0.00000 5.34865 6.96842 -0.00001 -2.65497 -0.00011 ( -0.08959 4.00000)
0.00000 8.91441 4.43297 0.00008 -2.69681 -0.00008 ( -0.08995 4.00000)
0.00000 7.13154 9.47693 -0.00001 -2.69189 0.00002 ( -0.08950 4.00000)
1.54402 8.02298 1.87353 -0.00000 -2.64133 -0.00006 ( -0.08950 4.00000)
1.54402 8.02298 6.96842 0.00007 -2.65491 0.00005 ( -0.08959 4.00000)
4.63208 0.89144 4.43297 0.00007 -2.69685 -0.00004 ( -0.08995 4.00000)
4.63208 4.45721 9.47693 0.00002 -2.69179 0.00008 ( -0.08950 4.00000)
3.08805 0.00000 1.87353 0.00002 -2.64140 -0.00003 ( -0.08950 4.00000)
3.08805 10.69730 6.96842 0.00011 -2.65479 0.00007 ( -0.08959 4.00000)
3.08805 3.56576 4.43297 0.00010 -2.69687 0.00002 ( -0.08995 4.00000)
3.08805 1.78289 9.47693 -0.00002 -2.69185 0.00006 ( -0.08950 4.00000)
4.63208 2.67433 1.87353 0.00000 -2.64134 0.00013 ( -0.08950 4.00000)
4.63208 2.67433 6.96842 0.00002 -2.65478 0.00001 ( -0.08959 4.00000)
4.63208 6.24009 4.43297 0.00006 -2.69684 -0.00016 ( -0.08995 4.00000)
4.63208 9.80586 9.47693 -0.00015 -2.69164 -0.00000 ( -0.08950 4.00000)
3.08805 5.34865 1.87353 0.00011 -2.64138 0.00006 ( -0.08950 4.00000)
3.08805 5.34865 6.96842 0.00009 -2.65481 -0.00009 ( -0.08959 4.00000)
3.08805 8.91441 4.43297 0.00012 -2.69689 0.00008 ( -0.08995 4.00000)
3.08805 7.13154 9.47693 -0.00005 -2.69187 0.00004 ( -0.08950 4.00000)
4.63208 8.02298 1.87353 -0.00020 -2.64133 -0.00000 ( -0.08950 4.00000)
4.63208 8.02298 6.96842 0.00004 -2.65484 0.00001 ( -0.08959 4.00000)
7.72012 0.89144 4.43297 -0.00004 -2.69680 0.00003 ( -0.08995 4.00000)
7.72012 4.45721 9.47693 -0.00010 -2.69176 -0.00010 ( -0.08950 4.00000)
6.17610 0.00000 1.87353 0.00009 -2.64133 -0.00003 ( -0.08950 4.00000)
6.17610 10.69730 6.96842 0.00016 -2.65488 0.00005 ( -0.08959 4.00000)
6.17610 3.56576 4.43297 0.00009 -2.69678 0.00008 ( -0.08995 4.00000)
6.17610 1.78289 9.47693 -0.00001 -2.69185 -0.00002 ( -0.08950 4.00000)
7.72012 2.67433 1.87353 0.00006 -2.64133 0.00007 ( -0.08950 4.00000)
7.72012 2.67433 6.96842 0.00000 -2.65482 -0.00008 ( -0.08959 4.00000)
7.72012 6.24009 4.43297 0.00011 -2.69686 0.00005 ( -0.08995 4.00000)
7.72012 9.80586 9.47693 -0.00009 -2.69178 -0.00007 ( -0.08950 4.00000)
6.17610 5.34865 1.87353 0.00012 -2.64129 -0.00003 ( -0.08950 4.00000)
6.17610 5.34865 6.96842 0.00013 -2.65489 0.00011 ( -0.08959 4.00000)
6.17610 8.91441 4.43297 0.00003 -2.69688 0.00004 ( -0.08995 4.00000)
6.17610 7.13154 9.47693 -0.00001 -2.69186 -0.00005 ( -0.08950 4.00000)
7.72012 8.02298 1.87353 0.00008 -2.64127 -0.00007 ( -0.08950 4.00000)
7.72012 8.02298 6.96842 -0.00001 -2.65482 -0.00017 ( -0.08959 4.00000)
10.80818 0.89144 4.43297 0.00013 -2.69676 -0.00004 ( -0.08995 4.00000)
10.80818 4.45721 9.47693 -0.00005 -2.69198 -0.00021 ( -0.08950 4.00000)
9.26415 0.00000 1.87353 0.00001 -2.64124 0.00006 ( -0.08950 4.00000)
9.26415 10.69730 6.96842 0.00015 -2.65488 0.00004 ( -0.08959 4.00000)
9.26415 3.56576 4.43297 -0.00003 -2.69684 0.00007 ( -0.08995 4.00000)
9.26415 1.78289 9.47693 0.00011 -2.69191 0.00016 ( -0.08950 4.00000)
10.80818 2.67433 1.87353 0.00020 -2.64129 -0.00007 ( -0.08950 4.00000)
10.80818 2.67433 6.96842 0.00014 -2.65475 0.00019 ( -0.08959 4.00000)
10.80818 6.24009 4.43297 0.00008 -2.69690 0.00016 ( -0.08995 4.00000)
10.80818 9.80586 9.47693 -0.00011 -2.69181 -0.00000 ( -0.08950 4.00000)
9.26415 5.34865 1.87353 -0.00002 -2.64131 0.00006 ( -0.08950 4.00000)
9.26415 5.34865 6.96842 0.00003 -2.65486 -0.00013 ( -0.08959 4.00000)
9.26415 8.91441 4.43297 0.00001 -2.69675 0.00014 ( -0.08995 4.00000)
9.26415 7.13154 9.47693 0.00011 -2.69190 0.00008 ( -0.08950 4.00000)
10.80818 8.02298 1.87353 0.00013 -2.64119 -0.00012 ( -0.08950 4.00000)
10.80818 8.02298 6.96842 0.00018 -2.65485 0.00019 ( -0.08959 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00292 0.14584 0.00049
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 2.3335: real time 2.3399
HAMIL1: cpu time 4.8842: real time 4.8886
LRDIAG: cpu time 2.2079: real time 2.2093
LRDIIS: cpu time 13.6011: real time 13.6144
LRDIAG: cpu time 2.7575: real time 2.7594
--------------------------------------------
LOOP: cpu time 25.7843: real time 25.8118
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 = -23.46751734
---------------------------------------------------
free energy TOTEN = -23.46751734 eV
energy without entropy = -23.46751734
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 2.3146: real time 2.3165
HAMIL1: cpu time 4.8833: real time 4.8876
LRDIAG: cpu time 2.1383: real time 2.1397
LRDIIS: cpu time 11.8878: real time 11.9020
LRDIAG: cpu time 2.7139: real time 2.7157
MIXING: cpu time 0.0293: real time 0.0293
--------------------------------------------
LOOP: cpu time 25.3525: real time 25.3771
Broyden mixing:
rms(total) = 0.70283E+00 rms(broyden)= 0.70242E+00
rms(prec ) = 0.82553E+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 = -24.19901118
---------------------------------------------------
free energy TOTEN = -24.19901118 eV
energy without entropy = -24.19901118
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 2.4194: real time 2.4213
HAMIL1: cpu time 4.8535: real time 4.8579
LRDIAG: cpu time 2.1019: real time 2.1035
LRDIIS: cpu time 11.9878: real time 12.0023
LRDIAG: cpu time 1.9760: real time 1.9772
MIXING: cpu time 0.0298: real time 0.0298
--------------------------------------------
LOOP: cpu time 24.8057: real time 24.8304
Broyden mixing:
rms(total) = 0.41527E+00 rms(broyden)= 0.41525E+00
rms(prec ) = 0.48154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3508
2.3508
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43907433
-V(xc)+E(xc) XCENC = 0.25628579
PAW double counting = 1.98256325 -1.98019939
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.38597748
---------------------------------------------------
free energy TOTEN = -23.56640215 eV
energy without entropy = -23.56640215
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 2.2911: real time 2.2930
HAMIL1: cpu time 4.8924: real time 4.8969
LRDIAG: cpu time 2.2199: real time 2.2216
LRDIIS: cpu time 12.2325: real time 12.2456
LRDIAG: cpu time 2.0817: real time 2.0832
MIXING: cpu time 0.0289: real time 0.0289
--------------------------------------------
LOOP: cpu time 25.2025: real time 25.2265
Broyden mixing:
rms(total) = 0.65068E-01 rms(broyden)= 0.65063E-01
rms(prec ) = 0.74006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1107
1.8051 2.4163
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.31685430
-V(xc)+E(xc) XCENC = 1.42729585
PAW double counting = 10.73447867 -10.72007487
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.60670402
---------------------------------------------------
free energy TOTEN = -23.48185867 eV
energy without entropy = -23.48185867
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 2.3144: real time 2.3165
HAMIL1: cpu time 4.9531: real time 4.9602
LRDIAG: cpu time 2.1131: real time 2.1147
LRDIIS: cpu time 12.1797: real time 12.1927
LRDIAG: cpu time 1.9533: real time 1.9547
MIXING: cpu time 0.0296: real time 0.0296
--------------------------------------------
LOOP: cpu time 25.1887: real time 25.2152
Broyden mixing:
rms(total) = 0.13233E-01 rms(broyden)= 0.13231E-01
rms(prec ) = 0.14852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9982
1.4266 2.4333 2.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41903580
-V(xc)+E(xc) XCENC = 1.56427559
PAW double counting = 10.99869683 -10.98211873
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.67735114
---------------------------------------------------
free energy TOTEN = -23.51553325 eV
energy without entropy = -23.51553325
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 2.2594: real time 2.2615
HAMIL1: cpu time 4.8898: real time 4.8946
LRDIAG: cpu time 2.1920: real time 2.1937
LRDIIS: cpu time 12.5655: real time 12.5812
LRDIAG: cpu time 1.9720: real time 1.9736
MIXING: cpu time 0.0304: real time 0.0304
--------------------------------------------
LOOP: cpu time 25.3454: real time 25.3724
Broyden mixing:
rms(total) = 0.36188E-02 rms(broyden)= 0.36179E-02
rms(prec ) = 0.39783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7859
2.3606 2.3606 0.9288 1.4936
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42756635
-V(xc)+E(xc) XCENC = 1.58385464
PAW double counting = 10.75267784 -10.73597861
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.69602605
---------------------------------------------------
free energy TOTEN = -23.52303853 eV
energy without entropy = -23.52303853
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 2.3520: real time 2.3540
HAMIL1: cpu time 4.9965: real time 5.0012
LRDIAG: cpu time 2.2340: real time 2.2357
LRDIIS: cpu time 12.7243: real time 12.7376
LRDIAG: cpu time 1.9629: real time 1.9667
MIXING: cpu time 0.0308: real time 0.0308
--------------------------------------------
LOOP: cpu time 25.7161: real time 25.7428
Broyden mixing:
rms(total) = 0.19277E-02 rms(broyden)= 0.19276E-02
rms(prec ) = 0.21551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8844
2.7193 2.4566 0.9949 1.8758 1.3756
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43114257
-V(xc)+E(xc) XCENC = 1.58793403
PAW double counting = 10.66721292 -10.65055266
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.69817469
---------------------------------------------------
free energy TOTEN = -23.52472297 eV
energy without entropy = -23.52472297
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 2.2766: real time 2.2788
HAMIL1: cpu time 4.8909: real time 4.8956
LRDIAG: cpu time 2.2385: real time 2.2404
LRDIIS: cpu time 12.9329: real time 12.9465
LRDIAG: cpu time 2.0677: real time 2.0693
MIXING: cpu time 0.0188: real time 0.0189
--------------------------------------------
LOOP: cpu time 25.8499: real time 25.8750
Broyden mixing:
rms(total) = 0.21196E-03 rms(broyden)= 0.21178E-03
rms(prec ) = 0.25345E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7540
2.8121 2.4329 1.9586 1.3227 0.9990 0.9990
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43569361
-V(xc)+E(xc) XCENC = 1.59213925
PAW double counting = 10.58359320 -10.56698409
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.69942292
---------------------------------------------------
free energy TOTEN = -23.52636817 eV
energy without entropy = -23.52636817
----------------------------------------- Iteration 3( 9) ---------------------------------------
POT+DIJ: cpu time 2.2799: real time 2.2822
HAMIL1: cpu time 4.8981: real time 4.9052
LRDIAG: cpu time 2.2509: real time 2.2525
LRDIIS: cpu time 13.2824: real time 13.2964
LRDIAG: cpu time 1.9628: real time 1.9643
MIXING: cpu time 0.0194: real time 0.0194
--------------------------------------------
LOOP: cpu time 26.1047: real time 26.1324
Broyden mixing:
rms(total) = 0.97081E-04 rms(broyden)= 0.97051E-04
rms(prec ) = 0.10620E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7967
2.8741 2.4188 1.9974 1.9292 1.2059 1.2059 0.9459
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43613956
-V(xc)+E(xc) XCENC = 1.59243467
PAW double counting = 10.57927333 -10.56266619
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.69937695
---------------------------------------------------
free energy TOTEN = -23.52647470 eV
energy without entropy = -23.52647470
----------------------------------------- Iteration 3( 10) ---------------------------------------
POT+DIJ: cpu time 2.2884: real time 2.2905
HAMIL1: cpu time 4.8682: real time 4.8729
LRDIAG: cpu time 2.1046: real time 2.1062
LRDIIS: cpu time 13.9810: real time 13.9983
LRDIAG: cpu time 2.1771: real time 2.1788
MIXING: cpu time 0.0213: real time 0.0213
--------------------------------------------
LOOP: cpu time 27.0257: real time 27.0545
Broyden mixing:
rms(total) = 0.33725E-04 rms(broyden)= 0.33720E-04
rms(prec ) = 0.38912E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7797
2.8810 2.5202 2.4397 1.9289 1.3613 0.9736 1.0665 1.0665
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43618270
-V(xc)+E(xc) XCENC = 1.59250870
PAW double counting = 10.58001406 -10.56340359
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.69944611
---------------------------------------------------
free energy TOTEN = -23.52650963 eV
energy without entropy = -23.52650963
----------------------------------------- Iteration 3( 11) ---------------------------------------
POT+DIJ: cpu time 2.3372: real time 2.3392
HAMIL1: cpu time 5.1025: real time 5.1072
LRDIAG: cpu time 2.1514: real time 2.1531
LRDIIS: cpu time 14.4952: real time 14.5136
LRDIAG: cpu time 1.9613: real time 1.9628
MIXING: cpu time 0.0264: real time 0.0264
--------------------------------------------
LOOP: cpu time 27.6312: real time 27.6607
Broyden mixing:
rms(total) = 0.12252E-04 rms(broyden)= 0.12245E-04
rms(prec ) = 0.14574E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7260
2.8889 2.6323 2.4423 1.9403 1.3279 1.3279 1.1393 0.9845 0.8509
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43618049
-V(xc)+E(xc) XCENC = 1.59250428
PAW double counting = 10.58047052 -10.56385945
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.69944884
---------------------------------------------------
free energy TOTEN = -23.52651398 eV
energy without entropy = -23.52651398
----------------------------------------- Iteration 3( 12) ---------------------------------------
POT+DIJ: cpu time 2.3272: real time 2.3293
HAMIL1: cpu time 4.8772: real time 4.8821
LRDIAG: cpu time 2.1056: real time 2.1073
LRDIIS: cpu time 15.0745: real time 15.0909
LRDIAG: cpu time 2.0044: real time 2.0058
MIXING: cpu time 0.0228: real time 0.0228
--------------------------------------------
LOOP: cpu time 28.0231: real time 28.0509
Broyden mixing:
rms(total) = 0.47043E-05 rms(broyden)= 0.47030E-05
rms(prec ) = 0.53929E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7389
2.9854 2.6875 2.4366 2.0707 1.8829 1.2557 1.2557 1.0021 0.9626 0.8500
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43617535
-V(xc)+E(xc) XCENC = 1.59250380
PAW double counting = 10.58074566 -10.56413442
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.69945458
---------------------------------------------------
free energy TOTEN = -23.52651489 eV
energy without entropy = -23.52651489
----------------------------------------- Iteration 3( 13) ---------------------------------------
POT+DIJ: cpu time 2.3059: real time 2.3113
HAMIL1: cpu time 4.8807: real time 4.8854
LRDIAG: cpu time 2.1323: real time 2.1344
LRDIIS: cpu time 15.7434: real time 15.7599
LRDIAG: cpu time 1.9539: real time 1.9554
MIXING: cpu time 0.0343: real time 0.0344
--------------------------------------------
LOOP: cpu time 28.4593: real time 28.4908
Broyden mixing:
rms(total) = 0.24607E-05 rms(broyden)= 0.24599E-05
rms(prec ) = 0.31115E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6947
2.9824 2.7235 2.4371 2.2324 1.9490 1.2715 1.2715 1.0301 1.0301 0.9561
0.7585
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43617515
-V(xc)+E(xc) XCENC = 1.59250503
PAW double counting = 10.58086723 -10.56425603
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.69945706
---------------------------------------------------
free energy TOTEN = -23.52651598 eV
energy without entropy = -23.52651598
----------------------------------------- Iteration 3( 14) ---------------------------------------
POT+DIJ: cpu time 2.2783: real time 2.2805
HAMIL1: cpu time 4.8768: real time 4.8814
LRDIAG: cpu time 2.1083: real time 2.1123
LRDIIS: cpu time 16.1357: real time 16.1533
LRDIAG: cpu time 2.0716: real time 2.0733
MIXING: cpu time 0.0400: real time 0.0401
--------------------------------------------
LOOP: cpu time 29.0598: real time 29.0913
Broyden mixing:
rms(total) = 0.56822E-06 rms(broyden)= 0.56727E-06
rms(prec ) = 0.63545E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6394
3.0153 2.7319 2.4227 2.2439 1.9414 1.3096 1.3096 1.1012 1.1012 0.9555
0.8410 0.6993
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43617525
-V(xc)+E(xc) XCENC = 1.59250465
PAW double counting = 10.58087926 -10.56426807
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.69945645
---------------------------------------------------
free energy TOTEN = -23.52651588 eV
energy without entropy = -23.52651588
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.000 46.651
dielectric tensor component 3 : -0.000 -0.000 7.319
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0133: real time 0.0133
FORNL : cpu time 5.6715: real time 5.6763
STRESS: cpu time 11.4646: real time 11.4803
FORCOR: cpu time 0.0338: real time 0.0338
OFIELD: cpu time 0.0026: real time 0.0026
FORLOC: cpu time 0.0127: real time 0.0127
FORNL : cpu time 5.6585: real time 5.6625
STRESS: cpu time 11.2151: real time 11.2250
FORCOR: cpu time 0.0336: real time 0.0336
OFIELD: cpu time 0.0026: real time 0.0026
FORNLD: cpu time 512.9471: real time 513.4603
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
43.48336 0.00016 -0.00057 ( 1.94466 0.00000 -0.00000)
0.00017 43.48324 -0.00289 ( 0.00000 1.94462 -0.00000)
-0.00059 -0.00291-81.59118 ( -0.00000 -0.00000 -3.83121)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.52152 0.00000 -0.00001
0.00000 0.52152 -0.00003
-0.00001 -0.00003 -0.97857
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.89144 2.53069 0.00004 0.00001 2.60410 ( 0.21284 4.00000)
1.54402 4.45721 7.57719 -0.00002 -0.00011 2.65308 ( 0.21284 4.00000)
0.00000 0.00000 0.00485 0.00005 -0.00001 2.93210 ( 0.21291 4.00000)
0.00000 0.00000 5.04702 0.00006 0.00008 2.88406 ( 0.21269 4.00000)
0.00000 3.56577 2.53069 0.00006 -0.00005 2.60399 ( 0.21284 4.00000)
0.00000 1.78289 7.57719 0.00003 0.00001 2.65306 ( 0.21284 4.00000)
1.54402 2.67433 0.00485 0.00003 -0.00004 2.93212 ( 0.21291 4.00000)
1.54402 2.67433 5.04702 -0.00002 -0.00009 2.88407 ( 0.21269 4.00000)
1.54402 6.24010 2.53069 0.00003 0.00000 2.60408 ( 0.21284 4.00000)
1.54402 9.80586 7.57719 0.00003 -0.00001 2.65301 ( 0.21284 4.00000)
0.00000 5.34865 0.00485 -0.00005 0.00003 2.93210 ( 0.21291 4.00000)
0.00000 5.34865 5.04702 -0.00013 0.00002 2.88398 ( 0.21269 4.00000)
0.00000 8.91442 2.53069 -0.00001 -0.00005 2.60396 ( 0.21284 4.00000)
0.00000 7.13154 7.57719 0.00004 -0.00005 2.65296 ( 0.21284 4.00000)
1.54402 8.02298 0.00485 0.00003 0.00011 2.93196 ( 0.21291 4.00000)
1.54402 8.02298 5.04702 0.00006 -0.00008 2.88408 ( 0.21269 4.00000)
4.63208 0.89144 2.53069 0.00001 0.00002 2.60399 ( 0.21284 4.00000)
4.63208 4.45721 7.57719 0.00007 0.00002 2.65305 ( 0.21284 4.00000)
3.08805 0.00000 0.00485 -0.00003 0.00006 2.93215 ( 0.21291 4.00000)
3.08805 0.00000 5.04702 -0.00005 0.00007 2.88396 ( 0.21269 4.00000)
3.08805 3.56577 2.53069 -0.00000 -0.00004 2.60398 ( 0.21284 4.00000)
3.08805 1.78289 7.57719 -0.00003 0.00001 2.65320 ( 0.21284 4.00000)
4.63208 2.67433 0.00485 -0.00001 -0.00015 2.93218 ( 0.21291 4.00000)
4.63208 2.67433 5.04702 -0.00005 0.00005 2.88402 ( 0.21269 4.00000)
4.63208 6.24010 2.53069 -0.00000 -0.00003 2.60400 ( 0.21284 4.00000)
4.63208 9.80586 7.57719 -0.00007 0.00006 2.65302 ( 0.21284 4.00000)
3.08805 5.34865 0.00485 -0.00002 0.00001 2.93202 ( 0.21291 4.00000)
3.08805 5.34865 5.04702 0.00003 0.00000 2.88401 ( 0.21269 4.00000)
3.08805 8.91442 2.53069 -0.00001 0.00001 2.60398 ( 0.21284 4.00000)
3.08805 7.13154 7.57719 -0.00007 0.00010 2.65307 ( 0.21284 4.00000)
4.63208 8.02298 0.00485 0.00004 -0.00005 2.93201 ( 0.21291 4.00000)
4.63208 8.02298 5.04702 0.00005 0.00002 2.88404 ( 0.21269 4.00000)
7.72012 0.89144 2.53069 -0.00009 0.00006 2.60405 ( 0.21284 4.00000)
7.72012 4.45721 7.57719 0.00005 -0.00004 2.65305 ( 0.21284 4.00000)
6.17610 0.00000 0.00485 0.00008 0.00007 2.93210 ( 0.21291 4.00000)
6.17610 0.00000 5.04702 0.00008 0.00008 2.88402 ( 0.21269 4.00000)
6.17610 3.56577 2.53069 -0.00002 -0.00003 2.60398 ( 0.21284 4.00000)
6.17610 1.78289 7.57719 0.00003 -0.00004 2.65307 ( 0.21284 4.00000)
7.72012 2.67433 0.00485 -0.00002 -0.00005 2.93220 ( 0.21291 4.00000)
7.72012 2.67433 5.04702 0.00004 -0.00006 2.88403 ( 0.21269 4.00000)
7.72012 6.24010 2.53069 -0.00001 0.00001 2.60407 ( 0.21284 4.00000)
7.72012 9.80586 7.57719 -0.00006 0.00003 2.65306 ( 0.21284 4.00000)
6.17610 5.34865 0.00485 -0.00006 0.00008 2.93212 ( 0.21291 4.00000)
6.17610 5.34865 5.04702 0.00003 0.00004 2.88398 ( 0.21269 4.00000)
6.17610 8.91442 2.53069 0.00001 0.00003 2.60390 ( 0.21284 4.00000)
6.17610 7.13154 7.57719 -0.00005 0.00000 2.65300 ( 0.21284 4.00000)
7.72012 8.02298 0.00485 0.00002 0.00003 2.93211 ( 0.21291 4.00000)
7.72012 8.02298 5.04702 -0.00000 -0.00001 2.88396 ( 0.21269 4.00000)
10.80818 0.89144 2.53069 -0.00005 -0.00005 2.60404 ( 0.21284 4.00000)
10.80818 4.45721 7.57719 0.00006 0.00002 2.65308 ( 0.21284 4.00000)
9.26415 0.00000 0.00485 -0.00004 0.00003 2.93213 ( 0.21291 4.00000)
9.26415 0.00000 5.04702 0.00004 0.00012 2.88404 ( 0.21269 4.00000)
9.26415 3.56577 2.53069 -0.00001 -0.00010 2.60403 ( 0.21284 4.00000)
9.26415 1.78289 7.57719 0.00004 -0.00001 2.65310 ( 0.21284 4.00000)
10.80818 2.67433 0.00485 -0.00006 0.00004 2.93210 ( 0.21291 4.00000)
10.80818 2.67433 5.04702 0.00002 -0.00002 2.88398 ( 0.21269 4.00000)
10.80818 6.24010 2.53069 0.00006 0.00003 2.60412 ( 0.21284 4.00000)
10.80818 9.80586 7.57719 0.00004 0.00008 2.65302 ( 0.21284 4.00000)
9.26415 5.34865 0.00485 0.00007 -0.00007 2.93204 ( 0.21291 4.00000)
9.26415 5.34865 5.04702 0.00010 0.00009 2.88397 ( 0.21269 4.00000)
9.26415 8.91442 2.53069 -0.00003 0.00002 2.60402 ( 0.21284 4.00000)
9.26415 7.13154 7.57719 0.00008 0.00006 2.65303 ( 0.21284 4.00000)
10.80818 8.02298 0.00485 -0.00005 -0.00003 2.93195 ( 0.21291 4.00000)
10.80818 8.02298 5.04702 0.00008 0.00002 2.88404 ( 0.21269 4.00000)
1.54402 0.89144 4.43297 0.00002 -0.00014 -2.73538 ( -0.08995 4.00000)
1.54402 4.45721 9.47693 0.00010 -0.00009 -2.73228 ( -0.08950 4.00000)
0.00000 0.00000 1.87353 0.00013 -0.00000 -2.83692 ( -0.08950 4.00000)
0.00000 10.69730 6.96842 -0.00005 0.00018 -2.76155 ( -0.08959 4.00000)
0.00000 3.56576 4.43297 -0.00003 0.00002 -2.73547 ( -0.08995 4.00000)
0.00000 1.78289 9.47693 0.00005 -0.00015 -2.73231 ( -0.08950 4.00000)
1.54402 2.67433 1.87353 -0.00002 -0.00009 -2.83699 ( -0.08950 4.00000)
1.54402 2.67433 6.96842 0.00019 -0.00008 -2.76170 ( -0.08959 4.00000)
1.54402 6.24009 4.43297 0.00004 0.00011 -2.73544 ( -0.08995 4.00000)
1.54402 9.80586 9.47693 0.00009 -0.00002 -2.73209 ( -0.08950 4.00000)
0.00000 5.34865 1.87353 0.00006 0.00000 -2.83707 ( -0.08950 4.00000)
0.00000 5.34865 6.96842 -0.00008 0.00001 -2.76165 ( -0.08959 4.00000)
0.00000 8.91441 4.43297 -0.00017 -0.00006 -2.73531 ( -0.08995 4.00000)
0.00000 7.13154 9.47693 -0.00010 -0.00012 -2.73232 ( -0.08950 4.00000)
1.54402 8.02298 1.87353 0.00000 -0.00004 -2.83723 ( -0.08950 4.00000)
1.54402 8.02298 6.96842 0.00009 -0.00010 -2.76178 ( -0.08959 4.00000)
4.63208 0.89144 4.43297 0.00002 0.00009 -2.73555 ( -0.08995 4.00000)
4.63208 4.45721 9.47693 0.00001 0.00018 -2.73227 ( -0.08950 4.00000)
3.08805 0.00000 1.87353 0.00005 0.00003 -2.83703 ( -0.08950 4.00000)
3.08805 10.69730 6.96842 0.00017 0.00012 -2.76151 ( -0.08959 4.00000)
3.08805 3.56576 4.43297 0.00014 0.00014 -2.73553 ( -0.08995 4.00000)
3.08805 1.78289 9.47693 0.00006 -0.00012 -2.73209 ( -0.08950 4.00000)
4.63208 2.67433 1.87353 0.00003 -0.00008 -2.83725 ( -0.08950 4.00000)
4.63208 2.67433 6.96842 0.00002 0.00007 -2.76170 ( -0.08959 4.00000)
4.63208 6.24009 4.43297 -0.00002 0.00003 -2.73545 ( -0.08995 4.00000)
4.63208 9.80586 9.47693 0.00009 -0.00006 -2.73224 ( -0.08950 4.00000)
3.08805 5.34865 1.87353 0.00001 -0.00009 -2.83714 ( -0.08950 4.00000)
3.08805 5.34865 6.96842 0.00011 -0.00003 -2.76173 ( -0.08959 4.00000)
3.08805 8.91441 4.43297 -0.00012 0.00003 -2.73537 ( -0.08995 4.00000)
3.08805 7.13154 9.47693 -0.00011 0.00016 -2.73233 ( -0.08950 4.00000)
4.63208 8.02298 1.87353 -0.00005 -0.00001 -2.83700 ( -0.08950 4.00000)
4.63208 8.02298 6.96842 0.00001 0.00011 -2.76167 ( -0.08959 4.00000)
7.72012 0.89144 4.43297 -0.00001 -0.00002 -2.73541 ( -0.08995 4.00000)
7.72012 4.45721 9.47693 0.00006 -0.00004 -2.73220 ( -0.08950 4.00000)
6.17610 0.00000 1.87353 0.00002 0.00003 -2.83690 ( -0.08950 4.00000)
6.17610 10.69730 6.96842 0.00013 0.00017 -2.76174 ( -0.08959 4.00000)
6.17610 3.56576 4.43297 -0.00000 0.00006 -2.73549 ( -0.08995 4.00000)
6.17610 1.78289 9.47693 0.00006 -0.00004 -2.73219 ( -0.08950 4.00000)
7.72012 2.67433 1.87353 0.00004 -0.00011 -2.83703 ( -0.08950 4.00000)
7.72012 2.67433 6.96842 0.00005 0.00012 -2.76163 ( -0.08959 4.00000)
7.72012 6.24009 4.43297 0.00012 -0.00006 -2.73534 ( -0.08995 4.00000)
7.72012 9.80586 9.47693 -0.00005 -0.00003 -2.73200 ( -0.08950 4.00000)
6.17610 5.34865 1.87353 0.00004 0.00008 -2.83707 ( -0.08950 4.00000)
6.17610 5.34865 6.96842 -0.00004 0.00009 -2.76164 ( -0.08959 4.00000)
6.17610 8.91441 4.43297 -0.00000 -0.00011 -2.73537 ( -0.08995 4.00000)
6.17610 7.13154 9.47693 -0.00006 0.00005 -2.73216 ( -0.08950 4.00000)
7.72012 8.02298 1.87353 -0.00000 -0.00012 -2.83705 ( -0.08950 4.00000)
7.72012 8.02298 6.96842 -0.00003 0.00011 -2.76172 ( -0.08959 4.00000)
10.80818 0.89144 4.43297 -0.00008 -0.00006 -2.73529 ( -0.08995 4.00000)
10.80818 4.45721 9.47693 0.00004 0.00009 -2.73200 ( -0.08950 4.00000)
9.26415 0.00000 1.87353 0.00002 0.00004 -2.83700 ( -0.08950 4.00000)
9.26415 10.69730 6.96842 -0.00006 0.00019 -2.76141 ( -0.08959 4.00000)
9.26415 3.56576 4.43297 0.00001 -0.00008 -2.73550 ( -0.08995 4.00000)
9.26415 1.78289 9.47693 0.00009 0.00015 -2.73220 ( -0.08950 4.00000)
10.80818 2.67433 1.87353 -0.00006 -0.00002 -2.83704 ( -0.08950 4.00000)
10.80818 2.67433 6.96842 0.00002 -0.00000 -2.76171 ( -0.08959 4.00000)
10.80818 6.24009 4.43297 0.00004 0.00005 -2.73524 ( -0.08995 4.00000)
10.80818 9.80586 9.47693 0.00005 0.00000 -2.73217 ( -0.08950 4.00000)
9.26415 5.34865 1.87353 0.00011 -0.00006 -2.83706 ( -0.08950 4.00000)
9.26415 5.34865 6.96842 0.00009 0.00002 -2.76167 ( -0.08959 4.00000)
9.26415 8.91441 4.43297 0.00009 0.00003 -2.73544 ( -0.08995 4.00000)
9.26415 7.13154 9.47693 0.00002 0.00007 -2.73222 ( -0.08950 4.00000)
10.80818 8.02298 1.87353 -0.00002 0.00004 -2.83725 ( -0.08950 4.00000)
10.80818 8.02298 6.96842 -0.00008 0.00005 -2.76175 ( -0.08959 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00175 0.00109 0.10955
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.010873 -0.000059 -0.000038
-0.000078 7.007166 -0.000036
-0.000043 -0.000025 7.319279
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.010873 -0.000059 -0.000038
-0.000078 7.007166 -0.000036
-0.000043 -0.000025 7.319279
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00034 0.00085 -0.00047 -0.63467 -0.00026 48.57995
y -0.63575 0.63485 -0.00006 -0.00012 48.57762 -0.00072
z 43.48336 43.48324 -81.59118 0.00017 -0.00291 -0.00057
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00000 0.00001 -0.00001 -0.00761 -0.00000 0.58265
y -0.00762 0.00761 -0.00000 -0.00000 0.58262 -0.00001
z 0.52152 0.52152 -0.97857 0.00000 -0.00003 -0.00001
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 2.66070 0.00006 0.00000
2 -0.00002 2.66058 0.00002
3 0.00003 -0.00000 2.60324
ion 2
1 2.67742 0.00000 0.00000
2 -0.00001 2.67736 -0.00000
3 -0.00004 -0.00011 2.65222
ion 3
1 2.66998 0.00004 0.00000
2 -0.00003 2.66981 -0.00000
3 0.00004 -0.00001 2.93124
ion 4
1 2.68196 0.00003 -0.00002
2 -0.00005 2.68172 0.00004
3 0.00004 0.00008 2.88321
ion 5
1 2.66061 -0.00001 -0.00005
2 -0.00010 2.66055 -0.00000
3 0.00005 -0.00006 2.60314
ion 6
1 2.67738 0.00001 -0.00003
2 -0.00010 2.67739 0.00001
3 0.00002 -0.00000 2.65220
ion 7
1 2.66995 -0.00007 0.00004
2 0.00003 2.66977 0.00005
3 0.00002 -0.00005 2.93126
ion 8
1 2.68188 -0.00005 -0.00006
2 0.00002 2.68175 -0.00007
3 -0.00003 -0.00010 2.88322
ion 9
1 2.66059 -0.00008 0.00005
2 -0.00004 2.66055 0.00004
3 0.00002 -0.00001 2.60322
ion 10
1 2.67746 -0.00001 0.00002
2 -0.00003 2.67738 0.00011
3 0.00001 -0.00002 2.65215
ion 11
1 2.66993 0.00004 0.00004
2 0.00001 2.66982 0.00004
3 -0.00007 0.00002 2.93124
ion 12
1 2.68195 -0.00002 0.00003
2 -0.00007 2.68170 -0.00001
3 -0.00014 0.00001 2.88312
ion 13
1 2.66064 -0.00006 -0.00000
2 -0.00007 2.66056 -0.00007
3 -0.00003 -0.00006 2.60311
ion 14
1 2.67739 -0.00008 0.00000
2 -0.00007 2.67739 -0.00006
3 0.00002 -0.00006 2.65211
ion 15
1 2.66995 -0.00008 -0.00001
2 0.00004 2.66979 -0.00002
3 0.00002 0.00010 2.93110
ion 16
1 2.68197 -0.00009 -0.00001
2 -0.00004 2.68171 -0.00001
3 0.00004 -0.00009 2.88323
ion 17
1 2.66063 -0.00002 0.00002
2 0.00001 2.66059 0.00005
3 -0.00001 0.00001 2.60314
ion 18
1 2.67749 -0.00006 -0.00001
2 0.00002 2.67737 -0.00003
3 0.00006 0.00002 2.65219
ion 19
1 2.67001 -0.00005 0.00002
2 -0.00002 2.66979 -0.00010
3 -0.00004 0.00005 2.93130
ion 20
1 2.68189 -0.00007 -0.00005
2 -0.00002 2.68174 -0.00005
3 -0.00006 0.00006 2.88310
ion 21
1 2.66067 0.00001 -0.00005
2 0.00003 2.66052 -0.00000
3 -0.00002 -0.00005 2.60312
ion 22
1 2.67744 0.00000 -0.00003
2 0.00001 2.67739 0.00004
3 -0.00004 0.00000 2.65234
ion 23
1 2.66998 0.00000 0.00001
2 -0.00004 2.66975 0.00002
3 -0.00003 -0.00015 2.93132
ion 24
1 2.68193 -0.00001 -0.00004
2 -0.00006 2.68180 -0.00006
3 -0.00006 0.00004 2.88317
ion 25
1 2.66065 -0.00004 -0.00008
2 -0.00004 2.66048 0.00004
3 -0.00002 -0.00003 2.60315
ion 26
1 2.67751 -0.00004 0.00000
2 -0.00005 2.67737 -0.00002
3 -0.00008 0.00005 2.65217
ion 27
1 2.66994 -0.00006 -0.00002
2 0.00003 2.66978 -0.00002
3 -0.00004 -0.00000 2.93116
ion 28
1 2.68192 -0.00007 -0.00004
2 0.00000 2.68166 -0.00003
3 0.00002 -0.00000 2.88315
ion 29
1 2.66067 -0.00006 -0.00002
2 0.00002 2.66047 -0.00006
3 -0.00003 -0.00000 2.60313
ion 30
1 2.67743 -0.00003 0.00002
2 0.00002 2.67728 -0.00008
3 -0.00009 0.00010 2.65221
ion 31
1 2.66992 0.00001 -0.00003
2 -0.00006 2.66980 -0.00003
3 0.00003 -0.00006 2.93116
ion 32
1 2.68190 0.00005 0.00005
2 -0.00001 2.68170 -0.00008
3 0.00004 0.00001 2.88319
ion 33
1 2.66065 0.00001 -0.00003
2 -0.00006 2.66049 0.00004
3 -0.00010 0.00005 2.60319
ion 34
1 2.67750 -0.00001 0.00002
2 -0.00004 2.67738 -0.00007
3 0.00004 -0.00005 2.65220
ion 35
1 2.66994 -0.00003 -0.00000
2 -0.00003 2.66974 -0.00006
3 0.00006 0.00006 2.93125
ion 36
1 2.68194 0.00001 0.00002
2 0.00002 2.68175 -0.00006
3 0.00007 0.00007 2.88317
ion 37
1 2.66064 0.00001 -0.00002
2 -0.00001 2.66054 0.00010
3 -0.00004 -0.00004 2.60313
ion 38
1 2.67744 0.00000 0.00001
2 -0.00002 2.67739 -0.00003
3 0.00002 -0.00005 2.65221
ion 39
1 2.67003 -0.00004 0.00007
2 -0.00007 2.66976 0.00005
3 -0.00003 -0.00006 2.93134
ion 40
1 2.68193 -0.00003 -0.00003
2 -0.00005 2.68175 -0.00002
3 0.00003 -0.00007 2.88318
ion 41
1 2.66066 0.00001 0.00000
2 -0.00004 2.66054 -0.00005
3 -0.00003 0.00000 2.60321
ion 42
1 2.67741 0.00001 -0.00008
2 -0.00003 2.67742 -0.00002
3 -0.00007 0.00002 2.65220
ion 43
1 2.67000 -0.00008 0.00004
2 -0.00004 2.66976 -0.00002
3 -0.00007 0.00007 2.93127
ion 44
1 2.68199 -0.00003 -0.00006
2 0.00002 2.68170 -0.00004
3 0.00002 0.00003 2.88312
ion 45
1 2.66063 0.00001 -0.00010
2 0.00011 2.66054 0.00004
3 -0.00001 0.00002 2.60304
ion 46
1 2.67743 -0.00005 0.00001
2 -0.00001 2.67730 -0.00003
3 -0.00006 -0.00000 2.65214
ion 47
1 2.66992 -0.00001 -0.00006
2 0.00000 2.66983 0.00007
3 0.00000 0.00002 2.93126
ion 48
1 2.68200 -0.00006 -0.00002
2 -0.00001 2.68174 0.00006
3 -0.00001 -0.00002 2.88310
ion 49
1 2.66066 -0.00001 -0.00007
2 0.00003 2.66054 -0.00005
3 -0.00006 -0.00006 2.60318
ion 50
1 2.67753 -0.00009 -0.00000
2 0.00002 2.67732 -0.00005
3 0.00004 0.00001 2.65222
ion 51
1 2.66996 0.00002 -0.00004
2 0.00001 2.66974 -0.00003
3 -0.00005 0.00002 2.93128
ion 52
1 2.68190 -0.00006 -0.00002
2 -0.00009 2.68174 -0.00001
3 0.00002 0.00011 2.88318
ion 53
1 2.66069 -0.00001 0.00002
2 -0.00003 2.66054 0.00005
3 -0.00002 -0.00011 2.60318
ion 54
1 2.67749 -0.00001 -0.00001
2 -0.00003 2.67734 0.00007
3 0.00002 -0.00002 2.65225
ion 55
1 2.66996 -0.00001 0.00007
2 0.00001 2.66972 0.00001
3 -0.00008 0.00003 2.93124
ion 56
1 2.68193 -0.00004 -0.00000
2 -0.00001 2.68172 -0.00007
3 0.00001 -0.00002 2.88312
ion 57
1 2.66070 -0.00006 0.00004
2 0.00008 2.66047 0.00005
3 0.00004 0.00002 2.60326
ion 58
1 2.67748 -0.00001 0.00001
2 -0.00003 2.67736 -0.00002
3 0.00002 0.00007 2.65217
ion 59
1 2.66994 -0.00003 -0.00002
2 0.00003 2.66981 -0.00002
3 0.00006 -0.00008 2.93119
ion 60
1 2.68203 0.00002 -0.00009
2 -0.00008 2.68175 0.00002
3 0.00008 0.00008 2.88312
ion 61
1 2.66066 -0.00001 0.00005
2 -0.00003 2.66051 0.00006
3 -0.00005 0.00001 2.60317
ion 62
1 2.67745 -0.00001 0.00003
2 -0.00001 2.67734 -0.00005
3 0.00006 0.00005 2.65217
ion 63
1 2.66997 -0.00009 -0.00002
2 0.00002 2.66972 0.00003
3 -0.00007 -0.00004 2.93110
ion 64
1 2.68190 -0.00005 -0.00006
2 -0.00005 2.68171 0.00005
3 0.00007 0.00001 2.88318
ion 65
1 -2.69798 0.00004 0.00006
2 0.00018 -2.69797 -0.00000
3 0.00001 -0.00015 -2.73624
ion 66
1 -2.69325 0.00009 -0.00010
2 0.00003 -2.69300 -0.00000
3 0.00008 -0.00009 -2.73313
ion 67
1 -2.64276 0.00014 -0.00003
2 -0.00004 -2.64243 0.00009
3 0.00011 -0.00001 -2.83777
ion 68
1 -2.65615 0.00013 -0.00004
2 -0.00002 -2.65600 -0.00008
3 -0.00006 0.00017 -2.76241
ion 69
1 -2.69785 0.00003 0.00009
2 -0.00006 -2.69798 -0.00004
3 -0.00004 0.00001 -2.73633
ion 70
1 -2.69323 0.00007 0.00003
2 -0.00006 -2.69293 0.00010
3 0.00003 -0.00015 -2.73316
ion 71
1 -2.64281 0.00000 -0.00002
2 0.00002 -2.64235 -0.00010
3 -0.00004 -0.00010 -2.83785
ion 72
1 -2.65601 0.00004 0.00007
2 0.00015 -2.65611 0.00001
3 0.00017 -0.00009 -2.76255
ion 73
1 -2.69785 0.00013 -0.00007
2 -0.00006 -2.69800 0.00001
3 0.00003 0.00010 -2.73630
ion 74
1 -2.69325 -0.00002 -0.00000
2 0.00005 -2.69304 0.00004
3 0.00008 -0.00003 -2.73294
ion 75
1 -2.64275 -0.00003 0.00008
2 -0.00008 -2.64251 0.00009
3 0.00004 -0.00001 -2.83793
ion 76
1 -2.65609 0.00003 0.00011
2 -0.00004 -2.65611 -0.00011
3 -0.00009 0.00001 -2.76251
ion 77
1 -2.69795 0.00011 -0.00006
2 0.00006 -2.69795 -0.00008
3 -0.00018 -0.00006 -2.73617
ion 78
1 -2.69342 -0.00013 0.00004
2 -0.00003 -2.69302 0.00002
3 -0.00011 -0.00013 -2.73318
ion 79
1 -2.64283 0.00001 -0.00000
2 -0.00003 -2.64246 -0.00007
3 -0.00001 -0.00005 -2.83808
ion 80
1 -2.65609 -0.00006 -0.00008
2 0.00005 -2.65605 0.00004
3 0.00008 -0.00010 -2.76264
ion 81
1 -2.69787 -0.00001 0.00002
2 0.00004 -2.69799 -0.00004
3 0.00000 0.00008 -2.73641
ion 82
1 -2.69323 -0.00011 0.00012
2 -0.00000 -2.69293 0.00008
3 0.00000 0.00017 -2.73312
ion 83
1 -2.64269 -0.00001 0.00003
2 -0.00000 -2.64254 -0.00004
3 0.00003 0.00002 -2.83788
ion 84
1 -2.65605 0.00009 -0.00001
2 0.00009 -2.65593 0.00007
3 0.00015 0.00011 -2.76237
ion 85
1 -2.69796 0.00001 0.00004
2 0.00008 -2.69801 0.00002
3 0.00013 0.00013 -2.73639
ion 86
1 -2.69318 -0.00010 -0.00001
2 -0.00004 -2.69299 0.00006
3 0.00004 -0.00013 -2.73294
ion 87
1 -2.64278 0.00007 0.00012
2 -0.00002 -2.64248 0.00013
3 0.00001 -0.00009 -2.83811
ion 88
1 -2.65604 0.00010 -0.00002
2 -0.00000 -2.65592 0.00000
3 0.00000 0.00006 -2.76256
ion 89
1 -2.69785 -0.00005 0.00008
2 0.00004 -2.69797 -0.00016
3 -0.00003 0.00002 -2.73630
ion 90
1 -2.69333 -0.00002 -0.00001
2 -0.00017 -2.69278 -0.00000
3 0.00008 -0.00007 -2.73310
ion 91
1 -2.64271 -0.00003 -0.00013
2 0.00009 -2.64252 0.00006
3 -0.00001 -0.00010 -2.83800
ion 92
1 -2.65613 0.00009 -0.00001
2 0.00007 -2.65595 -0.00010
3 0.00010 -0.00004 -2.76259
ion 93
1 -2.69791 0.00005 -0.00002
2 0.00010 -2.69803 0.00008
3 -0.00013 0.00002 -2.73623
ion 94
1 -2.69327 0.00016 -0.00005
2 -0.00007 -2.69301 0.00004
3 -0.00012 0.00015 -2.73318
ion 95
1 -2.64284 -0.00002 0.00005
2 -0.00023 -2.64247 -0.00001
3 -0.00007 -0.00002 -2.83786
ion 96
1 -2.65608 0.00014 -0.00003
2 0.00001 -2.65598 0.00001
3 -0.00000 0.00010 -2.76252
ion 97
1 -2.69778 0.00006 -0.00013
2 -0.00006 -2.69794 0.00003
3 -0.00003 -0.00003 -2.73627
ion 98
1 -2.69333 0.00015 0.00008
2 -0.00013 -2.69290 -0.00010
3 0.00005 -0.00005 -2.73305
ion 99
1 -2.64280 -0.00008 -0.00005
2 0.00007 -2.64247 -0.00004
3 0.00000 0.00002 -2.83776
ion 100
1 -2.65593 0.00004 -0.00003
2 0.00014 -2.65602 0.00004
3 0.00012 0.00016 -2.76260
ion 101
1 -2.69795 0.00001 -0.00007
2 0.00007 -2.69792 0.00008
3 -0.00002 0.00005 -2.73635
ion 102
1 -2.69326 -0.00018 0.00001
2 -0.00003 -2.69299 -0.00003
3 0.00005 -0.00005 -2.73305
ion 103
1 -2.64281 -0.00005 -0.00010
2 0.00004 -2.64247 0.00006
3 0.00002 -0.00012 -2.83789
ion 104
1 -2.65602 0.00009 0.00003
2 -0.00002 -2.65596 -0.00009
3 0.00004 0.00011 -2.76249
ion 105
1 -2.69790 -0.00003 -0.00004
2 0.00008 -2.69800 0.00004
3 0.00011 -0.00006 -2.73619
ion 106
1 -2.69330 -0.00007 -0.00008
2 -0.00011 -2.69292 -0.00007
3 -0.00006 -0.00003 -2.73285
ion 107
1 -2.64275 0.00003 -0.00001
2 0.00010 -2.64243 -0.00004
3 0.00003 0.00007 -2.83792
ion 108
1 -2.65614 0.00011 0.00022
2 0.00011 -2.65603 0.00011
3 -0.00005 0.00008 -2.76249
ion 109
1 -2.69781 0.00005 0.00012
2 0.00001 -2.69802 0.00004
3 -0.00002 -0.00012 -2.73622
ion 110
1 -2.69328 0.00001 -0.00002
2 -0.00003 -2.69300 -0.00005
3 -0.00007 0.00004 -2.73301
ion 111
1 -2.64284 -0.00001 0.00008
2 0.00006 -2.64241 -0.00008
3 -0.00002 -0.00013 -2.83791
ion 112
1 -2.65617 0.00015 -0.00011
2 -0.00004 -2.65595 -0.00018
3 -0.00005 0.00010 -2.76257
ion 113
1 -2.69786 -0.00003 0.00016
2 0.00011 -2.69790 -0.00005
3 -0.00010 -0.00007 -2.73614
ion 114
1 -2.69325 -0.00001 0.00008
2 -0.00007 -2.69312 -0.00021
3 0.00003 0.00008 -2.73285
ion 115
1 -2.64284 0.00008 0.00003
2 -0.00001 -2.64238 0.00006
3 0.00001 0.00003 -2.83786
ion 116
1 -2.65604 0.00004 -0.00006
2 0.00012 -2.65602 0.00003
3 -0.00007 0.00018 -2.76227
ion 117
1 -2.69792 0.00012 -0.00008
2 -0.00006 -2.69798 0.00007
3 -0.00001 -0.00009 -2.73636
ion 118
1 -2.69324 -0.00008 0.00003
2 0.00009 -2.69305 0.00016
3 0.00008 0.00014 -2.73306
ion 119
1 -2.64276 0.00001 0.00013
2 0.00018 -2.64243 -0.00008
3 -0.00008 -0.00003 -2.83790
ion 120
1 -2.65607 0.00006 0.00007
2 0.00011 -2.65588 0.00018
3 0.00000 -0.00001 -2.76257
ion 121
1 -2.69792 -0.00000 0.00009
2 0.00006 -2.69804 0.00016
3 0.00003 0.00004 -2.73609
ion 122
1 -2.69323 0.00004 -0.00016
2 -0.00013 -2.69294 -0.00001
3 0.00004 -0.00000 -2.73303
ion 123
1 -2.64273 0.00006 0.00005
2 -0.00004 -2.64245 0.00006
3 0.00010 -0.00007 -2.83792
ion 124
1 -2.65612 0.00003 0.00001
2 0.00001 -2.65600 -0.00014
3 0.00007 0.00001 -2.76253
ion 125
1 -2.69791 -0.00008 0.00004
2 -0.00001 -2.69789 0.00013
3 0.00007 0.00002 -2.73629
ion 126
1 -2.69322 0.00003 -0.00003
2 0.00009 -2.69304 0.00007
3 0.00001 0.00006 -2.73308
ion 127
1 -2.64271 0.00010 -0.00005
2 0.00011 -2.64233 -0.00013
3 -0.00003 0.00003 -2.83811
ion 128
1 -2.65610 -0.00005 0.00013
2 0.00015 -2.65599 0.00018
3 -0.00009 0.00004 -2.76260
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 8149.8935: real time 8160.8691
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): 8171.600
User time (sec): 8078.791
System time (sec): 92.808
Elapsed time (sec): 8185.095
Maximum memory used (kb): 11816288.
Average memory used (kb): N/A
Minor page faults: 24438965
Major page faults: 0
Voluntary context switches: 153442
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