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ufo/test/raman-extract/job/8/OUTCAR
chn d584951fd7 fix raman, add test
2024-12-04 15:21:09 +08:00

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vasp.6.4.2 20Jul23 (build Jun 11 2024 05:00:41) complex
executed on LinuxNV date 2024.11.23 05:54:08
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 0.081 0.250- 67 1.89 83 1.89 71 1.89 65 1.90 4 3.08 20 3.08 19 3.08 3 3.08
13 3.09 29 3.09 21 3.09 5 3.09 17 3.09 49 3.09 8 3.12 7 3.12
2 0.125 0.415 0.750- 72 1.89 76 1.89 92 1.89 66 1.90 7 3.07 8 3.07 6 3.09 14 3.09
22 3.09 30 3.09 18 3.09 50 3.09 11 3.10 27 3.10 12 3.11 28 3.11
3 0.000 0.002 1.000- 70 1.89 74 1.89 122 1.89 67 1.90 6 3.07 1 3.08 49 3.08 15 3.09
63 3.09 51 3.09 19 3.09 55 3.09 7 3.09 58 3.10 10 3.10 13 3.12
4 0.000 0.002 0.500- 65 1.89 113 1.89 77 1.89 68 1.90 6 3.07 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 3.11 10 3.11 13 3.12
5 0.000 0.331 0.250- 71 1.89 119 1.89 75 1.89 69 1.90 8 3.08 56 3.08 55 3.08 7 3.08
9 3.09 57 3.09 49 3.09 1 3.09 53 3.09 21 3.09 12 3.12 11 3.12
6 0.000 0.165 0.750- 68 1.89 72 1.89 120 1.89 70 1.90 3 3.07 4 3.07 2 3.09 10 3.09
50 3.09 58 3.09 54 3.09 22 3.09 55 3.10 7 3.10 56 3.11 8 3.11
7 0.125 0.252 1.000- 66 1.89 70 1.89 86 1.89 71 1.90 2 3.07 5 3.08 21 3.08 11 3.09
27 3.09 23 3.09 55 3.09 3 3.09 19 3.09 22 3.10 6 3.10 1 3.12
8 0.125 0.252 0.500- 69 1.89 85 1.89 65 1.89 72 1.90 2 3.07 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 3.11 6 3.11 1 3.12
9 0.125 0.581 0.250- 75 1.89 91 1.89 79 1.89 73 1.90 12 3.08 28 3.08 27 3.08 11 3.08
21 3.09 5 3.09 13 3.09 29 3.09 25 3.09 57 3.09 16 3.12 15 3.12
10 0.125 0.915 0.750- 80 1.89 68 1.89 84 1.89 74 1.90 15 3.07 16 3.07 6 3.09 14 3.09
22 3.09 30 3.09 26 3.09 58 3.09 3 3.10 19 3.10 4 3.11 20 3.11
11 0.000 0.502 1.000- 78 1.89 66 1.89 114 1.89 75 1.90 14 3.07 9 3.08 57 3.08 15 3.09
55 3.09 7 3.09 63 3.09 59 3.09 27 3.09 2 3.10 50 3.10 5 3.12
12 0.000 0.502 0.500- 73 1.89 121 1.89 69 1.89 76 1.90 14 3.07 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 3.11 50 3.11 5 3.12
13 0.000 0.831 0.250- 79 1.89 127 1.89 67 1.89 77 1.90 16 3.08 64 3.08 63 3.08 15 3.08
1 3.09 49 3.09 9 3.09 57 3.09 29 3.09 61 3.09 4 3.12 3 3.12
14 0.000 0.665 0.750- 76 1.89 80 1.89 128 1.89 78 1.90 11 3.07 12 3.07 2 3.09 10 3.09
50 3.09 58 3.09 30 3.09 62 3.09 15 3.10 63 3.10 16 3.11 64 3.11
15 0.125 0.752 1.000- 74 1.89 78 1.89 94 1.89 79 1.90 10 3.07 13 3.08 29 3.08 19 3.09
3 3.09 27 3.09 11 3.09 31 3.09 63 3.09 14 3.10 30 3.10 9 3.12
16 0.125 0.752 0.500- 77 1.89 93 1.89 73 1.89 80 1.90 10 3.07 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 3.11 30 3.11 9 3.12
17 0.375 0.081 0.250- 83 1.89 99 1.89 87 1.89 81 1.90 20 3.08 36 3.08 35 3.08 19 3.08
29 3.09 45 3.09 37 3.09 21 3.09 1 3.09 33 3.09 24 3.12 23 3.12
18 0.375 0.415 0.750- 88 1.89 92 1.89 108 1.89 82 1.90 23 3.07 24 3.07 22 3.09 30 3.09
38 3.09 46 3.09 2 3.09 34 3.09 43 3.10 27 3.10 44 3.11 28 3.11
19 0.250 0.002 1.000- 86 1.89 74 1.89 90 1.89 83 1.90 22 3.07 17 3.08 1 3.08 15 3.09
31 3.09 3 3.09 35 3.09 7 3.09 23 3.09 10 3.10 26 3.10 29 3.12
20 0.250 0.002 0.500- 65 1.89 81 1.89 93 1.89 84 1.90 22 3.07 17 3.08 1 3.08 8 3.09
24 3.09 16 3.09 32 3.09 4 3.09 36 3.09 10 3.11 26 3.11 29 3.12
21 0.250 0.331 0.250- 71 1.89 87 1.89 91 1.89 85 1.90 8 3.08 24 3.08 23 3.08 7 3.08
9 3.09 25 3.09 17 3.09 1 3.09 5 3.09 37 3.09 28 3.12 27 3.12
22 0.250 0.165 0.750- 84 1.89 72 1.89 88 1.89 86 1.90 19 3.07 20 3.07 18 3.09 2 3.09
10 3.09 26 3.09 6 3.09 38 3.09 7 3.10 23 3.10 8 3.11 24 3.11
23 0.375 0.252 1.000- 82 1.89 86 1.89 102 1.89 87 1.90 18 3.07 21 3.08 37 3.08 27 3.09
43 3.09 39 3.09 7 3.09 35 3.09 19 3.09 22 3.10 38 3.10 17 3.12
24 0.375 0.252 0.500- 85 1.89 101 1.89 81 1.89 88 1.90 18 3.07 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 3.11 38 3.11 17 3.12
25 0.375 0.581 0.250- 91 1.89 107 1.89 95 1.89 89 1.90 28 3.08 44 3.08 43 3.08 27 3.08
37 3.09 21 3.09 29 3.09 45 3.09 41 3.09 9 3.09 32 3.12 31 3.12
26 0.375 0.915 0.750- 96 1.89 84 1.89 100 1.89 90 1.90 31 3.07 32 3.07 22 3.09 30 3.09
38 3.09 46 3.09 42 3.09 10 3.09 35 3.10 19 3.10 36 3.11 20 3.11
27 0.250 0.502 1.000- 94 1.89 82 1.89 66 1.89 91 1.90 30 3.07 25 3.08 9 3.08 23 3.09
7 3.09 15 3.09 31 3.09 11 3.09 43 3.09 18 3.10 2 3.10 21 3.12
28 0.250 0.502 0.500- 73 1.89 89 1.89 85 1.89 92 1.90 30 3.07 25 3.08 9 3.08 24 3.09
8 3.09 16 3.09 32 3.09 12 3.09 44 3.09 18 3.11 2 3.11 21 3.12
29 0.250 0.831 0.250- 79 1.89 95 1.89 83 1.89 93 1.90 16 3.08 32 3.08 31 3.08 15 3.08
1 3.09 17 3.09 9 3.09 25 3.09 13 3.09 45 3.09 20 3.12 19 3.12
30 0.250 0.665 0.750- 92 1.89 80 1.89 96 1.89 94 1.90 27 3.07 28 3.07 18 3.09 26 3.09
2 3.09 10 3.09 14 3.09 46 3.09 31 3.10 15 3.10 32 3.11 16 3.11
31 0.375 0.752 1.000- 90 1.89 94 1.89 110 1.89 95 1.90 26 3.07 29 3.08 45 3.08 35 3.09
19 3.09 43 3.09 27 3.09 15 3.09 47 3.09 46 3.10 30 3.10 25 3.12
32 0.375 0.752 0.500- 93 1.89 109 1.89 89 1.89 96 1.90 26 3.07 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 3.11 30 3.11 25 3.12
33 0.625 0.081 0.250- 99 1.89 115 1.89 103 1.89 97 1.90 36 3.08 52 3.08 51 3.08 35 3.08
45 3.09 61 3.09 53 3.09 37 3.09 17 3.09 49 3.09 40 3.12 39 3.12
34 0.625 0.415 0.750- 104 1.89 108 1.89 124 1.89 98 1.90 39 3.07 40 3.07 38 3.09 46 3.09
54 3.09 62 3.09 18 3.09 50 3.09 59 3.10 43 3.10 60 3.11 44 3.11
35 0.500 0.002 1.000- 102 1.89 90 1.89 106 1.89 99 1.90 38 3.07 33 3.08 17 3.08 31 3.09
47 3.09 19 3.09 51 3.09 23 3.09 39 3.09 26 3.10 42 3.10 45 3.12
36 0.500 0.002 0.500- 81 1.89 97 1.89 109 1.89 100 1.90 38 3.07 33 3.08 17 3.08 24 3.09
40 3.09 32 3.09 48 3.09 20 3.09 52 3.09 26 3.11 42 3.11 45 3.12
37 0.500 0.331 0.250- 87 1.89 103 1.89 107 1.89 101 1.90 24 3.08 40 3.08 39 3.08 23 3.08
25 3.09 41 3.09 33 3.09 17 3.09 21 3.09 53 3.09 44 3.12 43 3.12
38 0.500 0.165 0.750- 100 1.89 88 1.89 104 1.89 102 1.90 35 3.07 36 3.07 34 3.09 18 3.09
26 3.09 42 3.09 22 3.09 54 3.09 23 3.10 39 3.10 24 3.11 40 3.11
39 0.625 0.252 1.000- 98 1.89 102 1.89 118 1.89 103 1.90 34 3.07 37 3.08 53 3.08 43 3.09
59 3.09 55 3.09 23 3.09 51 3.09 35 3.09 38 3.10 54 3.10 33 3.12
40 0.625 0.252 0.500- 101 1.89 117 1.89 97 1.89 104 1.90 34 3.07 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 3.11 54 3.11 33 3.12
41 0.625 0.581 0.250- 107 1.89 123 1.89 111 1.89 105 1.90 44 3.08 60 3.08 59 3.08 43 3.08
53 3.09 37 3.09 45 3.09 61 3.09 57 3.09 25 3.09 48 3.12 47 3.12
42 0.625 0.915 0.750- 112 1.89 100 1.89 116 1.89 106 1.90 47 3.07 48 3.07 38 3.09 46 3.09
54 3.09 62 3.09 58 3.09 26 3.09 51 3.10 35 3.10 52 3.11 36 3.11
43 0.500 0.502 1.000- 110 1.89 98 1.89 82 1.89 107 1.90 46 3.07 41 3.08 25 3.08 39 3.09
23 3.09 31 3.09 47 3.09 27 3.09 59 3.09 34 3.10 18 3.10 37 3.12
44 0.500 0.502 0.500- 89 1.89 105 1.89 101 1.89 108 1.90 46 3.07 41 3.08 25 3.08 40 3.09
24 3.09 32 3.09 48 3.09 28 3.09 60 3.09 34 3.11 18 3.11 37 3.12
45 0.500 0.831 0.250- 95 1.89 111 1.89 99 1.89 109 1.90 32 3.08 48 3.08 47 3.08 31 3.08
17 3.09 33 3.09 25 3.09 41 3.09 29 3.09 61 3.09 36 3.12 35 3.12
46 0.500 0.665 0.750- 108 1.89 96 1.89 112 1.89 110 1.90 43 3.07 44 3.07 34 3.09 42 3.09
18 3.09 26 3.09 30 3.09 62 3.09 47 3.10 31 3.10 48 3.11 32 3.11
47 0.625 0.752 1.000- 106 1.89 110 1.89 126 1.89 111 1.90 42 3.07 45 3.08 61 3.08 51 3.09
35 3.09 59 3.09 43 3.09 31 3.09 63 3.09 62 3.10 46 3.10 41 3.12
48 0.625 0.752 0.500- 109 1.89 125 1.89 105 1.89 112 1.90 42 3.07 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 3.11 46 3.11 41 3.12
49 0.875 0.081 0.250- 67 1.89 115 1.89 119 1.89 113 1.90 4 3.08 52 3.08 51 3.08 3 3.08
13 3.09 61 3.09 53 3.09 5 3.09 1 3.09 33 3.09 56 3.12 55 3.12
50 0.875 0.415 0.750- 120 1.89 76 1.89 124 1.89 114 1.90 55 3.07 56 3.07 54 3.09 6 3.09
14 3.09 62 3.09 2 3.09 34 3.09 59 3.10 11 3.10 60 3.11 12 3.11
51 0.750 0.002 1.000- 118 1.89 106 1.89 122 1.89 115 1.90 54 3.07 49 3.08 33 3.08 47 3.09
63 3.09 3 3.09 35 3.09 55 3.09 39 3.09 58 3.10 42 3.10 61 3.12
52 0.750 0.002 0.500- 97 1.89 113 1.89 125 1.89 116 1.90 54 3.07 49 3.08 33 3.08 40 3.09
56 3.09 48 3.09 64 3.09 4 3.09 36 3.09 58 3.11 42 3.11 61 3.12
53 0.750 0.331 0.250- 103 1.89 119 1.89 123 1.89 117 1.90 40 3.08 56 3.08 55 3.08 39 3.08
41 3.09 57 3.09 49 3.09 33 3.09 37 3.09 5 3.09 60 3.12 59 3.12
54 0.750 0.165 0.750- 116 1.89 104 1.89 120 1.89 118 1.90 51 3.07 52 3.07 50 3.09 34 3.09
42 3.09 58 3.09 38 3.09 6 3.09 55 3.10 39 3.10 56 3.11 40 3.11
55 0.875 0.252 1.000- 114 1.89 70 1.89 118 1.89 119 1.90 50 3.07 5 3.08 53 3.08 11 3.09
59 3.09 39 3.09 7 3.09 3 3.09 51 3.09 54 3.10 6 3.10 49 3.12
56 0.875 0.252 0.500- 69 1.89 117 1.89 113 1.89 120 1.90 50 3.07 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 3.11 6 3.11 49 3.12
57 0.875 0.581 0.250- 75 1.89 123 1.89 127 1.89 121 1.90 12 3.08 60 3.08 59 3.08 11 3.08
53 3.09 5 3.09 13 3.09 61 3.09 9 3.09 41 3.09 64 3.12 63 3.12
58 0.875 0.915 0.750- 128 1.89 116 1.89 68 1.89 122 1.90 63 3.07 64 3.07 54 3.09 62 3.09
6 3.09 14 3.09 10 3.09 42 3.09 3 3.10 51 3.10 4 3.11 52 3.11
59 0.750 0.502 1.000- 126 1.89 114 1.89 98 1.89 123 1.90 62 3.07 57 3.08 41 3.08 55 3.09
39 3.09 47 3.09 63 3.09 43 3.09 11 3.09 34 3.10 50 3.10 53 3.12
60 0.750 0.502 0.500- 105 1.89 121 1.89 117 1.89 124 1.90 62 3.07 57 3.08 41 3.08 56 3.09
40 3.09 48 3.09 64 3.09 44 3.09 12 3.09 34 3.11 50 3.11 53 3.12
61 0.750 0.831 0.250- 111 1.89 127 1.89 115 1.89 125 1.90 48 3.08 64 3.08 63 3.08 47 3.08
33 3.09 49 3.09 41 3.09 57 3.09 13 3.09 45 3.09 52 3.12 51 3.12
62 0.750 0.665 0.750- 124 1.89 112 1.89 128 1.89 126 1.90 59 3.07 60 3.07 50 3.09 58 3.09
34 3.09 42 3.09 14 3.09 46 3.09 47 3.10 63 3.10 48 3.11 64 3.11
63 0.875 0.752 1.000- 122 1.89 78 1.89 126 1.89 127 1.90 58 3.07 13 3.08 61 3.08 3 3.09
51 3.09 59 3.09 11 3.09 15 3.09 47 3.09 14 3.10 62 3.10 57 3.12
64 0.875 0.752 0.500- 77 1.89 125 1.89 121 1.89 128 1.90 58 3.07 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 3.11 62 3.11 57 3.12
65 0.125 0.085 0.438- 4 1.89 20 1.89 8 1.89 1 1.90
66 0.125 0.418 0.938- 7 1.89 11 1.89 27 1.89 2 1.90
67 0.000 0.998 0.187- 1 1.89 49 1.89 13 1.89 3 1.90
68 0.000 0.998 0.687- 6 1.89 10 1.89 58 1.89 4 1.90
69 0.000 0.335 0.438- 8 1.89 56 1.89 12 1.89 5 1.90
70 0.000 0.168 0.938- 3 1.89 7 1.89 55 1.89 6 1.90
71 0.125 0.248 0.187- 5 1.89 21 1.89 1 1.89 7 1.90
72 0.125 0.248 0.687- 2 1.89 6 1.89 22 1.89 8 1.90
73 0.125 0.585 0.438- 12 1.89 28 1.89 16 1.89 9 1.90
74 0.125 0.918 0.938- 15 1.89 3 1.89 19 1.89 10 1.90
75 0.000 0.498 0.187- 9 1.89 57 1.89 5 1.89 11 1.90
76 0.000 0.498 0.687- 14 1.89 2 1.89 50 1.89 12 1.90
77 0.000 0.835 0.438- 16 1.89 64 1.89 4 1.89 13 1.90
78 0.000 0.668 0.938- 11 1.89 15 1.89 63 1.89 14 1.90
79 0.125 0.748 0.187- 13 1.89 29 1.89 9 1.89 15 1.90
80 0.125 0.748 0.687- 10 1.89 14 1.89 30 1.89 16 1.90
81 0.375 0.085 0.438- 20 1.89 36 1.89 24 1.89 17 1.90
82 0.375 0.418 0.938- 23 1.89 27 1.89 43 1.89 18 1.90
83 0.250 0.998 0.187- 1 1.89 17 1.89 29 1.89 19 1.90
84 0.250 0.998 0.687- 22 1.89 10 1.89 26 1.89 20 1.90
85 0.250 0.335 0.438- 8 1.89 24 1.89 28 1.89 21 1.90
86 0.250 0.168 0.938- 19 1.89 7 1.89 23 1.89 22 1.90
87 0.375 0.248 0.187- 21 1.89 37 1.89 17 1.89 23 1.90
88 0.375 0.248 0.687- 18 1.89 22 1.89 38 1.89 24 1.90
89 0.375 0.585 0.438- 28 1.89 44 1.89 32 1.89 25 1.90
90 0.375 0.918 0.938- 31 1.89 19 1.89 35 1.89 26 1.90
91 0.250 0.498 0.187- 9 1.89 25 1.89 21 1.89 27 1.90
92 0.250 0.498 0.687- 30 1.89 18 1.89 2 1.89 28 1.90
93 0.250 0.835 0.438- 16 1.89 32 1.89 20 1.89 29 1.90
94 0.250 0.668 0.938- 27 1.89 15 1.89 31 1.89 30 1.90
95 0.375 0.748 0.187- 29 1.89 45 1.89 25 1.89 31 1.90
96 0.375 0.748 0.687- 26 1.89 30 1.89 46 1.89 32 1.90
97 0.625 0.085 0.438- 36 1.89 52 1.89 40 1.89 33 1.90
98 0.625 0.418 0.938- 39 1.89 43 1.89 59 1.89 34 1.90
99 0.500 0.998 0.187- 17 1.89 33 1.89 45 1.89 35 1.90
100 0.500 0.998 0.687- 38 1.89 26 1.89 42 1.89 36 1.90
101 0.500 0.335 0.438- 24 1.89 40 1.89 44 1.89 37 1.90
102 0.500 0.168 0.938- 35 1.89 23 1.89 39 1.89 38 1.90
103 0.625 0.248 0.187- 37 1.89 53 1.89 33 1.89 39 1.90
104 0.625 0.248 0.687- 34 1.89 38 1.89 54 1.89 40 1.90
105 0.625 0.585 0.438- 44 1.89 60 1.89 48 1.89 41 1.90
106 0.625 0.918 0.938- 47 1.89 35 1.89 51 1.89 42 1.90
107 0.500 0.498 0.187- 25 1.89 41 1.89 37 1.89 43 1.90
108 0.500 0.498 0.687- 46 1.89 34 1.89 18 1.89 44 1.90
109 0.500 0.835 0.438- 32 1.89 48 1.89 36 1.89 45 1.90
110 0.500 0.668 0.938- 43 1.89 31 1.89 47 1.89 46 1.90
111 0.625 0.748 0.187- 45 1.89 61 1.89 41 1.89 47 1.90
112 0.625 0.748 0.687- 42 1.89 46 1.89 62 1.89 48 1.90
113 0.875 0.085 0.438- 4 1.89 52 1.89 56 1.89 49 1.90
114 0.875 0.418 0.938- 55 1.89 11 1.89 59 1.89 50 1.90
115 0.750 0.998 0.187- 33 1.89 49 1.89 61 1.89 51 1.90
116 0.750 0.998 0.687- 54 1.89 42 1.89 58 1.89 52 1.90
117 0.750 0.335 0.438- 40 1.89 56 1.89 60 1.89 53 1.90
118 0.750 0.168 0.938- 51 1.89 39 1.89 55 1.89 54 1.90
119 0.875 0.248 0.187- 5 1.89 53 1.89 49 1.89 55 1.90
120 0.875 0.248 0.687- 50 1.89 6 1.89 54 1.89 56 1.90
121 0.875 0.585 0.438- 12 1.89 60 1.89 64 1.89 57 1.90
122 0.875 0.918 0.938- 63 1.89 51 1.89 3 1.89 58 1.90
123 0.750 0.498 0.187- 41 1.89 57 1.89 53 1.89 59 1.90
124 0.750 0.498 0.687- 62 1.89 50 1.89 34 1.89 60 1.90
125 0.750 0.835 0.438- 48 1.89 64 1.89 52 1.89 61 1.90
126 0.750 0.668 0.938- 59 1.89 47 1.89 63 1.89 62 1.90
127 0.875 0.748 0.187- 13 1.89 61 1.89 57 1.89 63 1.90
128 0.875 0.748 0.687- 58 1.89 14 1.89 62 1.89 64 1.90
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1335.8603
direct lattice vectors reciprocal lattice vectors
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
length of vectors
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
position of ions in fractional coordinates (direct lattice)
0.125000000 0.081463800 0.249905000
0.125000000 0.414797000 0.749906000
0.000000000 0.001860000 0.999848000
0.000000000 0.001865120 0.499847000
0.000000000 0.331464000 0.249905000
0.000000000 0.164797000 0.749906000
0.125000000 0.251865000 0.999848000
0.125000000 0.251865000 0.499847000
0.125000000 0.581464000 0.249905000
0.125000000 0.914797000 0.749906000
0.000000000 0.501865000 0.999848000
0.000000000 0.501865000 0.499847000
0.000000000 0.831464000 0.249905000
0.000000000 0.664797000 0.749906000
0.125000000 0.751865000 0.999848000
0.125000000 0.751865000 0.499847000
0.375000000 0.081463800 0.249905000
0.375000000 0.414797000 0.749906000
0.250000000 0.001860000 0.999848000
0.250000000 0.001865120 0.499847000
0.250000000 0.331464000 0.249905000
0.250000000 0.164797000 0.749906000
0.375000000 0.251865000 0.999848000
0.375000000 0.251865000 0.499847000
0.375000000 0.581464000 0.249905000
0.375000000 0.914797000 0.749906000
0.250000000 0.501865000 0.999848000
0.250000000 0.501865000 0.499847000
0.250000000 0.831464000 0.249905000
0.250000000 0.664797000 0.749906000
0.375000000 0.751865000 0.999848000
0.375000000 0.751865000 0.499847000
0.625000000 0.081463800 0.249905000
0.625000000 0.414797000 0.749906000
0.500000000 0.001860000 0.999848000
0.500000000 0.001865120 0.499847000
0.500000000 0.331464000 0.249905000
0.500000000 0.164797000 0.749906000
0.625000000 0.251865000 0.999848000
0.625000000 0.251865000 0.499847000
0.625000000 0.581464000 0.249905000
0.625000000 0.914797000 0.749906000
0.500000000 0.501865000 0.999848000
0.500000000 0.501865000 0.499847000
0.500000000 0.831464000 0.249905000
0.500000000 0.664797000 0.749906000
0.625000000 0.751865000 0.999848000
0.625000000 0.751865000 0.499847000
0.875000000 0.081463800 0.249905000
0.875000000 0.414797000 0.749906000
0.750000000 0.001860000 0.999848000
0.750000000 0.001865120 0.499847000
0.750000000 0.331464000 0.249905000
0.750000000 0.164797000 0.749906000
0.875000000 0.251865000 0.999848000
0.875000000 0.251865000 0.499847000
0.875000000 0.581464000 0.249905000
0.875000000 0.914797000 0.749906000
0.750000000 0.501865000 0.999848000
0.750000000 0.501865000 0.499847000
0.750000000 0.831464000 0.249905000
0.750000000 0.664797000 0.749906000
0.875000000 0.751865000 0.999848000
0.875000000 0.751865000 0.499847000
0.125000000 0.085022400 0.437940000
0.125000000 0.418356000 0.937942000
0.000000000 0.998319000 0.187296000
0.000000000 0.998318840 0.687296000
0.000000000 0.335022000 0.437940000
0.000000000 0.168355000 0.937942000
0.125000000 0.248319000 0.187296000
0.125000000 0.248319000 0.687296000
0.125000000 0.585022000 0.437940000
0.125000000 0.918356000 0.937942000
0.000000000 0.498319000 0.187296000
0.000000000 0.498319000 0.687296000
0.000000000 0.835022000 0.437940000
0.000000000 0.668355000 0.937942000
0.125000000 0.748319000 0.187296000
0.125000000 0.748319000 0.687296000
0.375000000 0.085022400 0.437940000
0.375000000 0.418356000 0.937942000
0.250000000 0.998319000 0.187296000
0.250000000 0.998318840 0.687296000
0.250000000 0.335022000 0.437940000
0.250000000 0.168355000 0.937942000
0.375000000 0.248319000 0.187296000
0.375000000 0.248319000 0.687296000
0.375000000 0.585022000 0.437940000
0.375000000 0.918356000 0.937942000
0.250000000 0.498319000 0.187296000
0.250000000 0.498319000 0.687296000
0.250000000 0.835022000 0.437940000
0.250000000 0.668355000 0.937942000
0.375000000 0.748319000 0.187296000
0.375000000 0.748319000 0.687296000
0.625000000 0.085022400 0.437940000
0.625000000 0.418356000 0.937942000
0.500000000 0.998319000 0.187296000
0.500000000 0.998318840 0.687296000
0.500000000 0.335022000 0.437940000
0.500000000 0.168355000 0.937942000
0.625000000 0.248319000 0.187296000
0.625000000 0.248319000 0.687296000
0.625000000 0.585022000 0.437940000
0.625000000 0.918356000 0.937942000
0.500000000 0.498319000 0.187296000
0.500000000 0.498319000 0.687296000
0.500000000 0.835022000 0.437940000
0.500000000 0.668355000 0.937942000
0.625000000 0.748319000 0.187296000
0.625000000 0.748319000 0.687296000
0.875000000 0.085022400 0.437940000
0.875000000 0.418356000 0.937942000
0.750000000 0.998319000 0.187296000
0.750000000 0.998318840 0.687296000
0.750000000 0.335022000 0.437940000
0.750000000 0.168355000 0.937942000
0.875000000 0.248319000 0.187296000
0.875000000 0.248319000 0.687296000
0.875000000 0.585022000 0.437940000
0.875000000 0.918356000 0.937942000
0.750000000 0.498319000 0.187296000
0.750000000 0.498319000 0.687296000
0.750000000 0.835022000 0.437940000
0.750000000 0.668355000 0.937942000
0.875000000 0.748319000 0.187296000
0.875000000 0.748319000 0.687296000
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
----------------------------------------------------------------------------------------
KPOINTS: some comment make VASP happy
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.026985746 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.031160511 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.032971308 0.000000000 0.000000000 0.333333333
Length of vectors
0.026985746 0.031160511 0.032971308
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 14 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
0.000000 0.000000 0.333333 2.000000
0.333333 0.000000 0.333333 2.000000
-0.333333 0.000000 0.333333 2.000000
0.000000 0.333333 0.333333 2.000000
0.000000 -0.333333 0.333333 2.000000
0.333333 0.333333 0.333333 2.000000
-0.333333 -0.333333 0.333333 2.000000
-0.333333 0.333333 -0.333333 2.000000
0.333333 -0.333333 -0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.026986 0.000000 0.000000 2.000000
0.000000 0.031161 0.000000 2.000000
0.026986 0.031161 0.000000 2.000000
-0.026986 0.031161 0.000000 2.000000
0.000000 0.000000 0.032971 2.000000
0.026986 0.000000 0.032971 2.000000
-0.026986 0.000000 0.032971 2.000000
0.000000 0.031161 0.032971 2.000000
0.000000 -0.031161 0.032971 2.000000
0.026986 0.031161 0.032971 2.000000
-0.026986 -0.031161 0.032971 2.000000
-0.026986 0.031161 -0.032971 2.000000
0.026986 -0.031161 -0.032971 2.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 27 k-points in 1st BZ
the following 27 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.03703704 1 t-inv F
0.333333 0.000000 0.000000 0.03703704 2 t-inv F
0.000000 0.333333 0.000000 0.03703704 3 t-inv F
0.333333 0.333333 0.000000 0.03703704 4 t-inv F
-0.333333 0.333333 0.000000 0.03703704 5 t-inv F
0.000000 0.000000 0.333333 0.03703704 6 t-inv F
0.333333 0.000000 0.333333 0.03703704 7 t-inv F
-0.333333 0.000000 0.333333 0.03703704 8 t-inv F
0.000000 0.333333 0.333333 0.03703704 9 t-inv F
0.000000 -0.333333 0.333333 0.03703704 10 t-inv F
0.333333 0.333333 0.333333 0.03703704 11 t-inv F
-0.333333 -0.333333 0.333333 0.03703704 12 t-inv F
-0.333333 0.333333 -0.333333 0.03703704 13 t-inv F
0.333333 -0.333333 -0.333333 0.03703704 14 t-inv F
-0.333333 -0.000000 -0.000000 0.03703704 2 t-inv T
-0.000000 -0.333333 -0.000000 0.03703704 3 t-inv T
-0.333333 -0.333333 -0.000000 0.03703704 4 t-inv T
0.333333 -0.333333 -0.000000 0.03703704 5 t-inv T
-0.000000 -0.000000 -0.333333 0.03703704 6 t-inv T
-0.333333 -0.000000 -0.333333 0.03703704 7 t-inv T
0.333333 -0.000000 -0.333333 0.03703704 8 t-inv T
-0.000000 -0.333333 -0.333333 0.03703704 9 t-inv T
-0.000000 0.333333 -0.333333 0.03703704 10 t-inv T
-0.333333 -0.333333 -0.333333 0.03703704 11 t-inv T
0.333333 0.333333 -0.333333 0.03703704 12 t-inv T
0.333333 -0.333333 0.333333 0.03703704 13 t-inv T
-0.333333 0.333333 0.333333 0.03703704 14 t-inv T
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 321
number of dos NEDOS = 301 number of ions NIONS = 128
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 411600
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 10500
dimension x,y,z NGX = 84 NGY = 70 NGZ = 70
dimension x,y,z NGXF= 168 NGYF= 140 NGZF= 140
support grid NGXF= 168 NGYF= 140 NGZF= 140
ions per type = 64 64
NGX,Y,Z is equivalent to a cutoff of 11.31, 10.88, 11.51 a.u.
NGXF,Y,Z is equivalent to a cutoff of 22.61, 21.76, 23.02 a.u.
SYSTEM = unknown system
POSCAR = some random comment to make VASP happy
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 0 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 20.14 17.44 16.49*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-08 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000
Ionic relaxation
EDIFFG = 0.1E-07 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.349E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 12.01
Ionic Valenz
ZVAL = 4.00 4.00
Atomic Wigner-Seitz radii
RWIGS = -1.00 -1.00
virtual crystal weights
VCA = 1.00 1.00
NELECT = 512.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 0; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.78E-12 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 10.44 70.43
Fermi-wavevector in a.u.,A,eV,Ry = 1.189171 2.247208 19.240389 1.414129
Thomas-Fermi vector in A = 2.325285
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= T determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 65
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1335.86
direct lattice vectors reciprocal lattice vectors
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
length of vectors
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
old parameters found on file WAVECAR:
energy-cutoff : 400.00
volume of cell : 1325.19
direct lattice vectors reciprocal lattice vectors
12.319600105 0.000000000 0.000000000 0.081171466 0.000000000 0.000000000
0.000000000 10.669086456 0.000000000 0.000000000 0.093728737 0.000000000
0.000000000 0.000000000 10.082200050 0.000000000 0.000000000 0.099184701
length of vectors
k-points in units of 2pi/SCALE and weight: some comment make VASP happy
0.00000000 0.00000000 0.00000000 0.037
0.02698575 0.00000000 0.00000000 0.074
0.00000000 0.03116051 0.00000000 0.074
0.02698575 0.03116051 0.00000000 0.074
-0.02698575 0.03116051 0.00000000 0.074
0.00000000 0.00000000 0.03297131 0.074
0.02698575 0.00000000 0.03297131 0.074
-0.02698575 0.00000000 0.03297131 0.074
0.00000000 0.03116051 0.03297131 0.074
0.00000000 -0.03116051 0.03297131 0.074
0.02698575 0.03116051 0.03297131 0.074
-0.02698575 -0.03116051 0.03297131 0.074
-0.02698575 0.03116051 -0.03297131 0.074
0.02698575 -0.03116051 -0.03297131 0.074
k-points in reciprocal lattice and weights: some comment make VASP happy
0.00000000 0.00000000 0.00000000 0.037
0.33333333 0.00000000 0.00000000 0.074
0.00000000 0.33333333 0.00000000 0.074
0.33333333 0.33333333 0.00000000 0.074
-0.33333333 0.33333333 0.00000000 0.074
0.00000000 0.00000000 0.33333333 0.074
0.33333333 0.00000000 0.33333333 0.074
-0.33333333 0.00000000 0.33333333 0.074
0.00000000 0.33333333 0.33333333 0.074
0.00000000 -0.33333333 0.33333333 0.074
0.33333333 0.33333333 0.33333333 0.074
-0.33333333 -0.33333333 0.33333333 0.074
-0.33333333 0.33333333 -0.33333333 0.074
0.33333333 -0.33333333 -0.33333333 0.074
position of ions in fractional coordinates (direct lattice)
0.12500000 0.08146380 0.24990500
0.12500000 0.41479700 0.74990600
0.00000000 0.00186000 0.99984800
0.00000000 0.00186512 0.49984700
0.00000000 0.33146400 0.24990500
0.00000000 0.16479700 0.74990600
0.12500000 0.25186500 0.99984800
0.12500000 0.25186500 0.49984700
0.12500000 0.58146400 0.24990500
0.12500000 0.91479700 0.74990600
0.00000000 0.50186500 0.99984800
0.00000000 0.50186500 0.49984700
0.00000000 0.83146400 0.24990500
0.00000000 0.66479700 0.74990600
0.12500000 0.75186500 0.99984800
0.12500000 0.75186500 0.49984700
0.37500000 0.08146380 0.24990500
0.37500000 0.41479700 0.74990600
0.25000000 0.00186000 0.99984800
0.25000000 0.00186512 0.49984700
0.25000000 0.33146400 0.24990500
0.25000000 0.16479700 0.74990600
0.37500000 0.25186500 0.99984800
0.37500000 0.25186500 0.49984700
0.37500000 0.58146400 0.24990500
0.37500000 0.91479700 0.74990600
0.25000000 0.50186500 0.99984800
0.25000000 0.50186500 0.49984700
0.25000000 0.83146400 0.24990500
0.25000000 0.66479700 0.74990600
0.37500000 0.75186500 0.99984800
0.37500000 0.75186500 0.49984700
0.62500000 0.08146380 0.24990500
0.62500000 0.41479700 0.74990600
0.50000000 0.00186000 0.99984800
0.50000000 0.00186512 0.49984700
0.50000000 0.33146400 0.24990500
0.50000000 0.16479700 0.74990600
0.62500000 0.25186500 0.99984800
0.62500000 0.25186500 0.49984700
0.62500000 0.58146400 0.24990500
0.62500000 0.91479700 0.74990600
0.50000000 0.50186500 0.99984800
0.50000000 0.50186500 0.49984700
0.50000000 0.83146400 0.24990500
0.50000000 0.66479700 0.74990600
0.62500000 0.75186500 0.99984800
0.62500000 0.75186500 0.49984700
0.87500000 0.08146380 0.24990500
0.87500000 0.41479700 0.74990600
0.75000000 0.00186000 0.99984800
0.75000000 0.00186512 0.49984700
0.75000000 0.33146400 0.24990500
0.75000000 0.16479700 0.74990600
0.87500000 0.25186500 0.99984800
0.87500000 0.25186500 0.49984700
0.87500000 0.58146400 0.24990500
0.87500000 0.91479700 0.74990600
0.75000000 0.50186500 0.99984800
0.75000000 0.50186500 0.49984700
0.75000000 0.83146400 0.24990500
0.75000000 0.66479700 0.74990600
0.87500000 0.75186500 0.99984800
0.87500000 0.75186500 0.49984700
0.12500000 0.08502240 0.43794000
0.12500000 0.41835600 0.93794200
0.00000000 0.99831900 0.18729600
0.00000000 0.99831884 0.68729600
0.00000000 0.33502200 0.43794000
0.00000000 0.16835500 0.93794200
0.12500000 0.24831900 0.18729600
0.12500000 0.24831900 0.68729600
0.12500000 0.58502200 0.43794000
0.12500000 0.91835600 0.93794200
0.00000000 0.49831900 0.18729600
0.00000000 0.49831900 0.68729600
0.00000000 0.83502200 0.43794000
0.00000000 0.66835500 0.93794200
0.12500000 0.74831900 0.18729600
0.12500000 0.74831900 0.68729600
0.37500000 0.08502240 0.43794000
0.37500000 0.41835600 0.93794200
0.25000000 0.99831900 0.18729600
0.25000000 0.99831884 0.68729600
0.25000000 0.33502200 0.43794000
0.25000000 0.16835500 0.93794200
0.37500000 0.24831900 0.18729600
0.37500000 0.24831900 0.68729600
0.37500000 0.58502200 0.43794000
0.37500000 0.91835600 0.93794200
0.25000000 0.49831900 0.18729600
0.25000000 0.49831900 0.68729600
0.25000000 0.83502200 0.43794000
0.25000000 0.66835500 0.93794200
0.37500000 0.74831900 0.18729600
0.37500000 0.74831900 0.68729600
0.62500000 0.08502240 0.43794000
0.62500000 0.41835600 0.93794200
0.50000000 0.99831900 0.18729600
0.50000000 0.99831884 0.68729600
0.50000000 0.33502200 0.43794000
0.50000000 0.16835500 0.93794200
0.62500000 0.24831900 0.18729600
0.62500000 0.24831900 0.68729600
0.62500000 0.58502200 0.43794000
0.62500000 0.91835600 0.93794200
0.50000000 0.49831900 0.18729600
0.50000000 0.49831900 0.68729600
0.50000000 0.83502200 0.43794000
0.50000000 0.66835500 0.93794200
0.62500000 0.74831900 0.18729600
0.62500000 0.74831900 0.68729600
0.87500000 0.08502240 0.43794000
0.87500000 0.41835600 0.93794200
0.75000000 0.99831900 0.18729600
0.75000000 0.99831884 0.68729600
0.75000000 0.33502200 0.43794000
0.75000000 0.16835500 0.93794200
0.87500000 0.24831900 0.18729600
0.87500000 0.24831900 0.68729600
0.87500000 0.58502200 0.43794000
0.87500000 0.91835600 0.93794200
0.75000000 0.49831900 0.18729600
0.75000000 0.49831900 0.68729600
0.75000000 0.83502200 0.43794000
0.75000000 0.66835500 0.93794200
0.87500000 0.74831900 0.18729600
0.87500000 0.74831900 0.68729600
position of ions in cartesian coordinates (Angst):
1.54402500 0.87144271 2.52648957
1.54402500 4.43720795 7.58139968
0.00000000 0.01989698 10.10826331
0.00000000 0.01995175 5.05335320
0.00000000 3.54576985 2.52648957
0.00000000 1.76288295 7.58139968
1.54402500 2.69427546 10.10826331
1.54402500 2.69427546 5.05335320
1.54402500 6.22009485 2.52648957
1.54402500 9.78585795 7.58139968
0.00000000 5.36860046 10.10826331
0.00000000 5.36860046 5.05335320
0.00000000 8.89441985 2.52648957
0.00000000 7.11153295 7.58139968
1.54402500 8.04292546 10.10826331
1.54402500 8.04292546 5.05335320
4.63207500 0.87144271 2.52648957
4.63207500 4.43720795 7.58139968
3.08805000 0.01989698 10.10826331
3.08805000 0.01995175 5.05335320
3.08805000 3.54576985 2.52648957
3.08805000 1.76288295 7.58139968
4.63207500 2.69427546 10.10826331
4.63207500 2.69427546 5.05335320
4.63207500 6.22009485 2.52648957
4.63207500 9.78585795 7.58139968
3.08805000 5.36860046 10.10826331
3.08805000 5.36860046 5.05335320
3.08805000 8.89441985 2.52648957
3.08805000 7.11153295 7.58139968
4.63207500 8.04292546 10.10826331
4.63207500 8.04292546 5.05335320
7.72012500 0.87144271 2.52648957
7.72012500 4.43720795 7.58139968
6.17610000 0.01989698 10.10826331
6.17610000 0.01995175 5.05335320
6.17610000 3.54576985 2.52648957
6.17610000 1.76288295 7.58139968
7.72012500 2.69427546 10.10826331
7.72012500 2.69427546 5.05335320
7.72012500 6.22009485 2.52648957
7.72012500 9.78585795 7.58139968
6.17610000 5.36860046 10.10826331
6.17610000 5.36860046 5.05335320
6.17610000 8.89441985 2.52648957
6.17610000 7.11153295 7.58139968
7.72012500 8.04292546 10.10826331
7.72012500 8.04292546 5.05335320
10.80817500 0.87144271 2.52648957
10.80817500 4.43720795 7.58139968
9.26415000 0.01989698 10.10826331
9.26415000 0.01995175 5.05335320
9.26415000 3.54576985 2.52648957
9.26415000 1.76288295 7.58139968
10.80817500 2.69427546 10.10826331
10.80817500 2.69427546 5.05335320
10.80817500 6.22009485 2.52648957
10.80817500 9.78585795 7.58139968
9.26415000 5.36860046 10.10826331
9.26415000 5.36860046 5.05335320
9.26415000 8.89441985 2.52648957
9.26415000 7.11153295 7.58139968
10.80817500 8.04292546 10.10826331
10.80817500 8.04292546 5.05335320
1.54402500 0.90951012 4.42748581
1.54402500 4.47527964 9.48240603
0.00000000 10.67931784 1.89352510
0.00000000 10.67931613 6.94842510
0.00000000 3.58383084 4.42748581
0.00000000 1.80094394 9.48240603
1.54402500 2.65634284 1.89352510
1.54402500 2.65634284 6.94842510
1.54402500 6.25815584 4.42748581
1.54402500 9.82392964 9.48240603
0.00000000 5.33066784 1.89352510
0.00000000 5.33066784 6.94842510
0.00000000 8.93248084 4.42748581
0.00000000 7.14959394 9.48240603
1.54402500 8.00499284 1.89352510
1.54402500 8.00499284 6.94842510
4.63207500 0.90951012 4.42748581
4.63207500 4.47527964 9.48240603
3.08805000 10.67931784 1.89352510
3.08805000 10.67931613 6.94842510
3.08805000 3.58383084 4.42748581
3.08805000 1.80094394 9.48240603
4.63207500 2.65634284 1.89352510
4.63207500 2.65634284 6.94842510
4.63207500 6.25815584 4.42748581
4.63207500 9.82392964 9.48240603
3.08805000 5.33066784 1.89352510
3.08805000 5.33066784 6.94842510
3.08805000 8.93248084 4.42748581
3.08805000 7.14959394 9.48240603
4.63207500 8.00499284 1.89352510
4.63207500 8.00499284 6.94842510
7.72012500 0.90951012 4.42748581
7.72012500 4.47527964 9.48240603
6.17610000 10.67931784 1.89352510
6.17610000 10.67931613 6.94842510
6.17610000 3.58383084 4.42748581
6.17610000 1.80094394 9.48240603
7.72012500 2.65634284 1.89352510
7.72012500 2.65634284 6.94842510
7.72012500 6.25815584 4.42748581
7.72012500 9.82392964 9.48240603
6.17610000 5.33066784 1.89352510
6.17610000 5.33066784 6.94842510
6.17610000 8.93248084 4.42748581
6.17610000 7.14959394 9.48240603
7.72012500 8.00499284 1.89352510
7.72012500 8.00499284 6.94842510
10.80817500 0.90951012 4.42748581
10.80817500 4.47527964 9.48240603
9.26415000 10.67931784 1.89352510
9.26415000 10.67931613 6.94842510
9.26415000 3.58383084 4.42748581
9.26415000 1.80094394 9.48240603
10.80817500 2.65634284 1.89352510
10.80817500 2.65634284 6.94842510
10.80817500 6.25815584 4.42748581
10.80817500 9.82392964 9.48240603
9.26415000 5.33066784 1.89352510
9.26415000 5.33066784 6.94842510
9.26415000 8.93248084 4.42748581
9.26415000 7.14959394 9.48240603
10.80817500 8.00499284 1.89352510
10.80817500 8.00499284 6.94842510
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 24247
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 24248
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 24261
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 24297
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 24297
k-point 6 : 0.0000 0.0000 0.3333 plane waves: 24299
k-point 7 : 0.3333 0.0000 0.3333 plane waves: 24272
k-point 8 : -0.3333 0.0000 0.3333 plane waves: 24272
k-point 9 : 0.0000 0.3333 0.3333 plane waves: 24251
k-point 10 : 0.0000-0.3333 0.3333 plane waves: 24251
k-point 11 : 0.3333 0.3333 0.3333 plane waves: 24258
k-point 12 : -0.3333-0.3333 0.3333 plane waves: 24258
k-point 13 : -0.3333 0.3333-0.3333 plane waves: 24258
k-point 14 : 0.3333-0.3333-0.3333 plane waves: 24258
maximum and minimum number of plane-waves per node : 24299 24247
maximum number of plane-waves: 24299
maximum index in each direction:
IXMAX= 20 IYMAX= 17 IZMAX= 16
IXMIN= -20 IYMIN= -17 IZMIN= -16
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 2261005. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 93308. kBytes
fftplans : 113644. kBytes
grid : 202836. kBytes
one-center: 393. kBytes
wavefun : 1820824. kBytes
INWAV: cpu time 1.5027: real time 2.8731
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 10030 (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 0.0754: real time 0.0753
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.1177: real time 0.1179
SETDIJ: cpu time 0.0846: real time 0.0857
EDDAV: cpu time 34.4628: real time 34.5202
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 1.5960: real time 1.5959
MIXING: cpu time 0.0591: real time 0.0590
--------------------------------------------
LOOP: cpu time 36.3255: real time 36.3840
eigenvalue-minimisations : 10510
total energy-change (2. order) :-0.9530324E+03 (-0.1171238E+03)
number of electron 512.0000009 magnetization
augmentation part -8.0731712 magnetization
Broyden mixing:
rms(total) = 0.21649E+01 rms(broyden)= 0.21646E+01
rms(prec ) = 0.21919E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.93277868
-Hartree energ DENC = -2058.34586620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.02284455
PAW double counting = 85780.82458214 -84702.15148777
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1106.01048512
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.03242330 eV
energy without entropy = -953.03242330 energy(sigma->0) = -953.03242330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
POTLOK: cpu time 0.0881: real time 0.0882
SETDIJ: cpu time 0.0834: real time 0.0835
EDDAV: cpu time 34.5034: real time 34.5629
DOS: cpu time 0.0063: real time 0.0063
CHARGE: cpu time 1.6231: real time 1.6230
MIXING: cpu time 0.0928: real time 0.0926
--------------------------------------------
LOOP: cpu time 36.3971: real time 36.4567
eigenvalue-minimisations : 10680
total energy-change (2. order) :-0.1124428E+02 (-0.1206357E+02)
number of electron 512.0000010 magnetization
augmentation part -7.8020256 magnetization
Broyden mixing:
rms(total) = 0.16677E+01 rms(broyden)= 0.16677E+01
rms(prec ) = 0.16810E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8161
1.8161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.93277868
-Hartree energ DENC = -2039.39214642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.70177246
PAW double counting = 80714.04288572 -79635.23056197
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1076.99432818
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.27670318 eV
energy without entropy = -964.27670318 energy(sigma->0) = -964.27670318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
POTLOK: cpu time 0.0965: real time 0.0965
SETDIJ: cpu time 0.0833: real time 0.0833
EDDAV: cpu time 34.0700: real time 34.1323
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 1.6159: real time 1.6167
MIXING: cpu time 0.0729: real time 0.0729
--------------------------------------------
LOOP: cpu time 35.9440: real time 36.0071
eigenvalue-minimisations : 10486
total energy-change (2. order) : 0.1539439E+00 (-0.3025857E+00)
number of electron 512.0000009 magnetization
augmentation part -7.9097455 magnetization
Broyden mixing:
rms(total) = 0.52860E+00 rms(broyden)= 0.52860E+00
rms(prec ) = 0.53012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7393
0.9747 2.5039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.93277868
-Hartree energ DENC = -2061.87869817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.36897366
PAW double counting = 70403.79374352 -69325.41319245
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1098.39939535
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.12275924 eV
energy without entropy = -964.12275924 energy(sigma->0) = -964.12275924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
POTLOK: cpu time 0.0895: real time 0.0895
SETDIJ: cpu time 0.0872: real time 0.0873
EDDAV: cpu time 35.3486: real time 35.4042
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 1.6163: real time 1.6163
MIXING: cpu time 0.0792: real time 0.0793
--------------------------------------------
LOOP: cpu time 37.2263: real time 37.2821
eigenvalue-minimisations : 10936
total energy-change (2. order) :-0.3276093E-01 (-0.3355049E-01)
number of electron 512.0000010 magnetization
augmentation part -7.9161157 magnetization
Broyden mixing:
rms(total) = 0.80249E-01 rms(broyden)= 0.80246E-01
rms(prec ) = 0.92851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6207
2.4351 0.9654 1.4616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.93277868
-Hartree energ DENC = -2061.67431822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.35537161
PAW double counting = 65924.74727533 -64846.54080722
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1098.34993947
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.15552017 eV
energy without entropy = -964.15552017 energy(sigma->0) = -964.15552017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
POTLOK: cpu time 0.0967: real time 0.0968
SETDIJ: cpu time 0.0836: real time 0.0836
EDDAV: cpu time 33.9780: real time 34.0398
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 1.6095: real time 1.6102
MIXING: cpu time 0.0850: real time 0.0851
--------------------------------------------
LOOP: cpu time 35.8583: real time 35.9211
eigenvalue-minimisations : 10399
total energy-change (2. order) : 0.1509670E-01 (-0.6877784E-02)
number of electron 512.0000010 magnetization
augmentation part -7.8769416 magnetization
Broyden mixing:
rms(total) = 0.29691E-01 rms(broyden)= 0.29683E-01
rms(prec ) = 0.31298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6004
2.5685 0.9717 1.4307 1.4307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.93277868
-Hartree energ DENC = -2056.74851896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.98149247
PAW double counting = 65947.52027589 -64869.29059653
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1093.78990481
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.14042347 eV
energy without entropy = -964.14042347 energy(sigma->0) = -964.14042347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0994: real time 0.0995
SETDIJ: cpu time 0.0840: real time 0.0840
EDDAV: cpu time 34.0351: real time 34.0881
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 1.5913: real time 1.5912
MIXING: cpu time 0.0857: real time 0.0856
--------------------------------------------
LOOP: cpu time 35.9009: real time 35.9539
eigenvalue-minimisations : 10424
total energy-change (2. order) :-0.1965756E-03 (-0.8937753E-03)
number of electron 512.0000010 magnetization
augmentation part -7.8833979 magnetization
Broyden mixing:
rms(total) = 0.88353E-02 rms(broyden)= 0.88338E-02
rms(prec ) = 0.95464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5181
2.5262 1.0158 1.2259 1.4113 1.4113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.93277868
-Hartree energ DENC = -2057.98469706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.07482367
PAW double counting = 65787.44129476 -64709.21713433
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.93807407
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.14062005 eV
energy without entropy = -964.14062005 energy(sigma->0) = -964.14062005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0929: real time 0.0928
SETDIJ: cpu time 0.0870: real time 0.0871
EDDAV: cpu time 34.8619: real time 34.9216
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 1.5779: real time 1.5786
MIXING: cpu time 0.0323: real time 0.0324
--------------------------------------------
LOOP: cpu time 36.6575: real time 36.7180
eigenvalue-minimisations : 10728
total energy-change (2. order) : 0.3131073E-04 (-0.7363570E-04)
number of electron 512.0000010 magnetization
augmentation part -7.8831953 magnetization
Broyden mixing:
rms(total) = 0.24276E-02 rms(broyden)= 0.24270E-02
rms(prec ) = 0.26115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4751
2.5510 1.5569 1.5569 0.9220 1.1317 1.1317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.93277868
-Hartree energ DENC = -2057.80465384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.06280806
PAW double counting = 65831.66001860 -64753.43104184
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.76526144
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.14058873 eV
energy without entropy = -964.14058873 energy(sigma->0) = -964.14058873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0853: real time 0.0852
SETDIJ: cpu time 0.0814: real time 0.0815
EDDAV: cpu time 34.3763: real time 34.4366
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 1.5262: real time 1.5278
MIXING: cpu time 0.0534: real time 0.0535
--------------------------------------------
LOOP: cpu time 36.1280: real time 36.1900
eigenvalue-minimisations : 10488
total energy-change (2. order) :-0.2194849E-05 (-0.5369731E-05)
number of electron 512.0000010 magnetization
augmentation part -7.8831560 magnetization
Broyden mixing:
rms(total) = 0.13363E-02 rms(broyden)= 0.13362E-02
rms(prec ) = 0.14352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4444
2.5491 1.6793 1.6793 0.9782 0.9782 1.1234 1.1234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.93277868
-Hartree energ DENC = -2057.80226504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.06312616
PAW double counting = 65830.37263672 -64752.14240214
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.76129452
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.14059093 eV
energy without entropy = -964.14059093 energy(sigma->0) = -964.14059093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0877: real time 0.0878
SETDIJ: cpu time 0.0810: real time 0.0810
EDDAV: cpu time 34.7703: real time 34.8235
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 1.5808: real time 1.5837
MIXING: cpu time 0.0576: real time 0.0578
--------------------------------------------
LOOP: cpu time 36.5829: real time 36.6393
eigenvalue-minimisations : 10664
total energy-change (2. order) : 0.6829302E-06 (-0.1006881E-05)
number of electron 512.0000010 magnetization
augmentation part -7.8830136 magnetization
Broyden mixing:
rms(total) = 0.56608E-03 rms(broyden)= 0.56602E-03
rms(prec ) = 0.58918E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4615
2.5487 1.8756 1.8756 0.9541 1.0871 1.0871 1.1320 1.1320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.93277868
-Hartree energ DENC = -2057.78600873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.06229695
PAW double counting = 65837.23297354 -64759.00179048
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.74491963
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.14059025 eV
energy without entropy = -964.14059025 energy(sigma->0) = -964.14059025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0815: real time 0.0814
SETDIJ: cpu time 0.0824: real time 0.0825
EDDAV: cpu time 34.3501: real time 34.4144
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 1.5304: real time 1.5312
MIXING: cpu time 0.0487: real time 0.0488
--------------------------------------------
LOOP: cpu time 36.0986: real time 36.1639
eigenvalue-minimisations : 10462
total energy-change (2. order) : 0.7944027E-07 (-0.1053562E-06)
number of electron 512.0000010 magnetization
augmentation part -7.8829743 magnetization
Broyden mixing:
rms(total) = 0.20260E-03 rms(broyden)= 0.20258E-03
rms(prec ) = 0.21097E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
2.5284 2.5284 1.5325 1.5325 1.0824 1.0824 0.9475 0.9910 0.9910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.93277868
-Hartree energ DENC = -2057.77761564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.06195137
PAW double counting = 65840.95381025 -64762.72207814
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.73632313
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.14059017 eV
energy without entropy = -964.14059017 energy(sigma->0) = -964.14059017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0805: real time 0.0806
SETDIJ: cpu time 0.0780: real time 0.0780
EDDAV: cpu time 33.7870: real time 33.8457
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 1.5608: real time 1.5623
MIXING: cpu time 0.0563: real time 0.0563
--------------------------------------------
LOOP: cpu time 35.5678: real time 35.6281
eigenvalue-minimisations : 10295
total energy-change (2. order) : 0.1671970E-07 (-0.1964194E-07)
number of electron 512.0000010 magnetization
augmentation part -7.8829078 magnetization
Broyden mixing:
rms(total) = 0.53340E-04 rms(broyden)= 0.53319E-04
rms(prec ) = 0.60258E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4594
2.6466 2.5651 1.6494 1.4676 1.0665 1.0665 1.1251 1.1251 0.9413 0.9413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.93277868
-Hartree energ DENC = -2057.77007523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.06153471
PAW double counting = 65842.92288755 -64764.69088063
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.72892459
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.14059015 eV
energy without entropy = -964.14059015 energy(sigma->0) = -964.14059015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0991: real time 0.0991
SETDIJ: cpu time 0.0841: real time 0.0842
EDDAV: cpu time 33.4722: real time 33.5248
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 1.6068: real time 1.6065
MIXING: cpu time 0.0809: real time 0.0807
--------------------------------------------
LOOP: cpu time 35.3484: real time 35.4006
eigenvalue-minimisations : 10327
total energy-change (2. order) : 0.7236349E-07 (-0.2133167E-08)
number of electron 512.0000010 magnetization
augmentation part -7.8829230 magnetization
Broyden mixing:
rms(total) = 0.26810E-04 rms(broyden)= 0.26808E-04
rms(prec ) = 0.28220E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4914
2.6996 2.4778 2.2016 1.6100 1.0753 1.0753 1.2984 1.1235 1.0443 0.9220
0.8774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.93277868
-Hartree energ DENC = -2057.77351577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.06182747
PAW double counting = 65842.97754909 -64764.74554568
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.73207597
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.14059008 eV
energy without entropy = -964.14059008 energy(sigma->0) = -964.14059008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0918: real time 0.0917
SETDIJ: cpu time 0.0829: real time 0.0829
EDDAV: cpu time 31.7927: real time 31.8305
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 1.5478: real time 1.5476
MIXING: cpu time 0.0689: real time 0.0691
--------------------------------------------
LOOP: cpu time 33.5895: real time 33.6272
eigenvalue-minimisations : 9656
total energy-change (2. order) : 0.9945097E-08 (-0.5279835E-09)
number of electron 512.0000010 magnetization
augmentation part -7.8829335 magnetization
Broyden mixing:
rms(total) = 0.10053E-04 rms(broyden)= 0.10050E-04
rms(prec ) = 0.11666E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.6991 2.5322 1.9863 1.8569 1.2164 1.2164 1.0374 1.0374 1.1595 1.0355
0.9721 0.8852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.93277868
-Hartree energ DENC = -2057.77491649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.06194197
PAW double counting = 65842.78696093 -64764.55499184
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.73339651
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.14059007 eV
energy without entropy = -964.14059007 energy(sigma->0) = -964.14059007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.0870: real time 0.0871
SETDIJ: cpu time 0.0802: real time 0.0802
EDDAV: cpu time 22.6153: real time 22.6472
DOS: cpu time 0.0056: real time 0.0055
CHARGE: cpu time 1.5598: real time 1.5617
MIXING: cpu time 0.0934: real time 0.0936
--------------------------------------------
LOOP: cpu time 24.4413: real time 24.4752
eigenvalue-minimisations : 5824
total energy-change (2. order) :-0.1059084E-07 (-0.1080652E-09)
number of electron 512.0000010 magnetization
augmentation part -7.8829295 magnetization
Broyden mixing:
rms(total) = 0.53532E-05 rms(broyden)= 0.53529E-05
rms(prec ) = 0.59402E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4871
2.8015 2.5287 2.3684 1.5092 1.5092 1.3021 1.3021 1.0769 1.0769 1.0625
0.9817 0.9817 0.8311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.93277868
-Hartree energ DENC = -2057.77417537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.06188606
PAW double counting = 65842.78955230 -64764.55758046
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.73270853
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.14059008 eV
energy without entropy = -964.14059008 energy(sigma->0) = -964.14059008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.0986: real time 0.0988
SETDIJ: cpu time 0.0847: real time 0.0847
EDDAV: cpu time 22.5540: real time 22.6002
DOS: cpu time 0.0057: real time 0.0057
--------------------------------------------
LOOP: cpu time 22.7429: real time 22.7893
eigenvalue-minimisations : 5752
total energy-change (2. order) : 0.7617018E-09 (-0.3591439E-10)
number of electron 512.0000010 magnetization
augmentation part -7.8829295 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.93277868
-Hartree energ DENC = -2057.77438422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.06190296
PAW double counting = 65842.76693501 -64764.53496619
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.73290350
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.14059008 eV
energy without entropy = -964.14059008 energy(sigma->0) = -964.14059008
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991
(the norm of the test charge is 1.0000)
1 -80.5172 2 -80.5172 3 -80.4750 4 -80.4750 5 -80.5172
6 -80.5172 7 -80.4749 8 -80.4750 9 -80.5172 10 -80.5173
11 -80.4749 12 -80.4750 13 -80.5172 14 -80.5172 15 -80.4750
16 -80.4750 17 -80.5172 18 -80.5172 19 -80.4750 20 -80.4750
21 -80.5172 22 -80.5172 23 -80.4749 24 -80.4750 25 -80.5172
26 -80.5173 27 -80.4749 28 -80.4750 29 -80.5172 30 -80.5172
31 -80.4750 32 -80.4750 33 -80.5172 34 -80.5172 35 -80.4750
36 -80.4750 37 -80.5172 38 -80.5172 39 -80.4749 40 -80.4750
41 -80.5172 42 -80.5173 43 -80.4749 44 -80.4750 45 -80.5172
46 -80.5172 47 -80.4750 48 -80.4750 49 -80.5172 50 -80.5172
51 -80.4750 52 -80.4750 53 -80.5172 54 -80.5172 55 -80.4749
56 -80.4750 57 -80.5172 58 -80.5173 59 -80.4749 60 -80.4750
61 -80.5172 62 -80.5172 63 -80.4750 64 -80.4750 65 -44.9026
66 -44.9026 67 -44.9637 68 -44.9637 69 -44.9026 70 -44.9025
71 -44.9637 72 -44.9637 73 -44.9026 74 -44.9027 75 -44.9637
76 -44.9637 77 -44.9026 78 -44.9026 79 -44.9637 80 -44.9637
81 -44.9026 82 -44.9026 83 -44.9637 84 -44.9637 85 -44.9026
86 -44.9025 87 -44.9637 88 -44.9637 89 -44.9026 90 -44.9027
91 -44.9637 92 -44.9637 93 -44.9026 94 -44.9026 95 -44.9637
96 -44.9637 97 -44.9026 98 -44.9026 99 -44.9637 100 -44.9637
101 -44.9026 102 -44.9025 103 -44.9637 104 -44.9637 105 -44.9026
106 -44.9027 107 -44.9637 108 -44.9637 109 -44.9026 110 -44.9026
111 -44.9637 112 -44.9637 113 -44.9026 114 -44.9026 115 -44.9637
116 -44.9637 117 -44.9026 118 -44.9025 119 -44.9637 120 -44.9637
121 -44.9026 122 -44.9027 123 -44.9637 124 -44.9637 125 -44.9026
126 -44.9026 127 -44.9637 128 -44.9637
E-fermi : 9.0227 XC(G=0): -11.3155 alpha+bet :-16.2924
Fermi energy: 9.0226907861
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -7.3374 2.00000
2 -6.5391 2.00000
3 -6.5391 2.00000
4 -6.2794 2.00000
5 -6.2794 2.00000
6 -6.1690 2.00000
7 -6.1330 2.00000
8 -5.5211 2.00000
9 -5.5211 2.00000
10 -5.5211 2.00000
11 -5.5211 2.00000
12 -5.4019 2.00000
13 -5.4019 2.00000
14 -5.3613 2.00000
15 -5.3613 2.00000
16 -5.1556 2.00000
17 -5.1556 2.00000
18 -5.1129 2.00000
19 -5.1128 2.00000
20 -4.4493 2.00000
21 -4.4493 2.00000
22 -4.4493 2.00000
23 -4.4493 2.00000
24 -4.3989 2.00000
25 -4.3989 2.00000
26 -4.3988 2.00000
27 -4.3988 2.00000
28 -4.3550 2.00000
29 -4.3549 2.00000
30 -3.9517 2.00000
31 -3.9517 2.00000
32 -3.9514 2.00000
33 -3.8058 2.00000
34 -3.4409 2.00000
35 -3.4408 2.00000
36 -3.4184 2.00000
37 -3.4183 2.00000
38 -3.4182 2.00000
39 -3.3768 2.00000
40 -3.3767 2.00000
41 -3.2868 2.00000
42 -3.2868 2.00000
43 -3.1719 2.00000
44 -3.1719 2.00000
45 -3.1717 2.00000
46 -3.1548 2.00000
47 -3.1548 2.00000
48 -2.9612 2.00000
49 -2.9611 2.00000
50 -2.9005 2.00000
51 -2.9005 2.00000
52 -2.7423 2.00000
53 -2.7423 2.00000
54 -2.4713 2.00000
55 -2.4713 2.00000
56 -2.4713 2.00000
57 -2.4713 2.00000
58 -2.4415 2.00000
59 -2.4414 2.00000
60 -2.4413 2.00000
61 -2.4353 2.00000
62 -2.4353 2.00000
63 -2.1362 2.00000
64 -2.1362 2.00000
65 -0.4845 2.00000
66 -0.4211 2.00000
67 -0.4200 2.00000
68 -0.4199 2.00000
69 -0.1258 2.00000
70 -0.1256 2.00000
71 -0.1256 2.00000
72 0.2199 2.00000
73 0.2199 2.00000
74 0.2207 2.00000
75 0.2207 2.00000
76 0.4203 2.00000
77 0.4204 2.00000
78 0.5120 2.00000
79 0.5120 2.00000
80 0.8460 2.00000
81 0.8460 2.00000
82 0.8460 2.00000
83 0.8460 2.00000
84 0.8508 2.00000
85 0.8509 2.00000
86 0.9788 2.00000
87 0.9788 2.00000
88 1.0739 2.00000
89 1.0749 2.00000
90 1.0750 2.00000
91 1.2396 2.00000
92 1.2396 2.00000
93 1.2640 2.00000
94 1.2640 2.00000
95 1.4846 2.00000
96 1.4846 2.00000
97 1.4850 2.00000
98 1.6439 2.00000
99 1.6439 2.00000
100 1.8281 2.00000
101 1.8281 2.00000
102 1.8281 2.00000
103 1.8281 2.00000
104 2.2095 2.00000
105 2.2095 2.00000
106 2.2095 2.00000
107 2.2095 2.00000
108 2.2098 2.00000
109 2.2099 2.00000
110 2.2965 2.00000
111 2.2965 2.00000
112 2.5048 2.00000
113 2.5048 2.00000
114 2.6419 2.00000
115 2.6419 2.00000
116 2.6420 2.00000
117 2.6420 2.00000
118 2.7848 2.00000
119 2.7848 2.00000
120 2.8105 2.00000
121 2.8105 2.00000
122 2.9613 2.00000
123 2.9613 2.00000
124 3.1678 2.00000
125 3.1679 2.00000
126 3.2087 2.00000
127 3.2087 2.00000
128 3.2093 2.00000
129 3.4795 2.00000
130 3.4795 2.00000
131 3.4947 2.00000
132 3.4947 2.00000
133 3.5040 2.00000
134 3.5040 2.00000
135 3.5821 2.00000
136 3.5821 2.00000
137 3.5821 2.00000
138 3.5821 2.00000
139 3.6070 2.00000
140 3.6070 2.00000
141 3.6301 2.00000
142 3.6301 2.00000
143 3.7113 2.00000
144 3.7508 2.00000
145 3.8878 2.00000
146 3.8878 2.00000
147 4.0124 2.00000
148 4.0125 2.00000
149 4.0138 2.00000
150 4.0974 2.00000
151 4.0974 2.00000
152 4.3987 2.00000
153 4.3987 2.00000
154 4.4484 2.00000
155 4.4484 2.00000
156 4.5267 2.00000
157 4.5267 2.00000
158 4.5267 2.00000
159 4.5267 2.00000
160 4.7926 2.00000
161 4.7926 2.00000
162 4.8437 2.00000
163 4.8449 2.00000
164 4.8450 2.00000
165 4.8598 2.00000
166 4.8598 2.00000
167 4.8598 2.00000
168 4.8598 2.00000
169 4.9404 2.00000
170 4.9404 2.00000
171 4.9915 2.00000
172 4.9915 2.00000
173 5.0315 2.00000
174 5.0315 2.00000
175 5.1560 2.00000
176 5.1560 2.00000
177 5.3146 2.00000
178 5.3146 2.00000
179 5.3699 2.00000
180 5.3699 2.00000
181 5.3699 2.00000
182 5.3699 2.00000
183 5.4388 2.00000
184 5.4388 2.00000
185 5.4516 2.00000
186 5.4516 2.00000
187 5.4516 2.00000
188 5.4516 2.00000
189 5.4988 2.00000
190 5.4988 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 2.5329: real time 2.5371
FORLOC: cpu time 0.0264: real time 0.0265
FORNL : cpu time 16.1439: real time 16.1454
STRESS: cpu time 27.4385: real time 27.4717
FORCOR: cpu time 0.0757: real time 0.0756
FORHAR: cpu time 0.0207: real time 0.0207
MIXING: cpu time 0.0798: real time 0.0798
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 710.18971 710.18971 710.18971
Ewald -6078.11620 -6076.51824 -6006.46606 -0.00000 4.24916 -0.00000
Hartree 671.60691 671.86314 714.30422 -0.00000 1.67734 0.00000
E(xc) -1819.48931 -1819.48525 -1817.82844 -0.00000 0.00732 0.00000
Local -1292.10587 -1293.89170 -1397.62616 0.00000 -5.92741 -0.00000
n-local 2163.32732 2163.45979 2149.15102 0.00000 0.22022 0.00000
augment -367.28237 -367.29155 -366.58470 0.00000 -0.03484 0.00000
Kinetic 6012.52881 6011.96792 6015.19750 0.00000 -0.05694 -0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.65900 0.29382 0.33709 0.00000 0.13485 -0.00000
in kB 0.79038 0.35240 0.40429 0.00000 0.16173 -0.00000
external pressure = 0.52 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1335.86
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length of vectors
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-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.970E-06 -.936E+00 -.138E+02 -.750E-12 -.269E-13 -.122E-12 0.944E-06 0.940E+00 0.138E+02 -.384E-06 0.338E-06 -.260E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.54402 0.87144 2.52649 0.000000 0.135561 0.002230
1.54402 4.43721 7.58140 0.000000 0.138461 0.002228
0.00000 0.01990 10.10826 -0.000000 -0.135200 0.002602
0.00000 0.01995 5.05335 -0.000000 -0.136723 0.002487
0.00000 3.54577 2.52649 -0.000000 0.135422 0.002303
0.00000 1.76288 7.58140 -0.000000 0.138492 0.002350
1.54402 2.69428 10.10826 -0.000000 -0.136864 0.002451
1.54402 2.69428 5.05335 0.000000 -0.136624 0.002527
1.54402 6.22009 2.52649 -0.000000 0.135416 0.002306
1.54402 9.78586 7.58140 0.000000 0.138462 0.002083
0.00000 5.36860 10.10826 -0.000000 -0.136736 0.002551
0.00000 5.36860 5.05335 0.000000 -0.136728 0.002506
0.00000 8.89442 2.52649 -0.000000 0.135453 0.002387
0.00000 7.11153 7.58140 -0.000000 0.138423 0.002199
1.54402 8.04293 10.10826 0.000000 -0.136869 0.002494
1.54402 8.04293 5.05335 -0.000000 -0.136710 0.002493
4.63208 0.87144 2.52649 -0.000000 0.135561 0.002230
4.63208 4.43721 7.58140 -0.000000 0.138461 0.002228
3.08805 0.01990 10.10826 0.000000 -0.135200 0.002602
3.08805 0.01995 5.05335 0.000000 -0.136723 0.002487
3.08805 3.54577 2.52649 0.000000 0.135422 0.002303
3.08805 1.76288 7.58140 0.000000 0.138492 0.002350
4.63208 2.69428 10.10826 0.000000 -0.136864 0.002451
4.63208 2.69428 5.05335 -0.000000 -0.136624 0.002527
4.63208 6.22009 2.52649 0.000000 0.135416 0.002306
4.63208 9.78586 7.58140 -0.000000 0.138462 0.002083
3.08805 5.36860 10.10826 0.000000 -0.136736 0.002551
3.08805 5.36860 5.05335 -0.000000 -0.136728 0.002506
3.08805 8.89442 2.52649 0.000000 0.135453 0.002387
3.08805 7.11153 7.58140 0.000000 0.138423 0.002199
4.63208 8.04293 10.10826 -0.000000 -0.136869 0.002494
4.63208 8.04293 5.05335 0.000000 -0.136710 0.002493
7.72012 0.87144 2.52649 0.000000 0.135561 0.002230
7.72012 4.43721 7.58140 0.000000 0.138461 0.002228
6.17610 0.01990 10.10826 0.000000 -0.135200 0.002602
6.17610 0.01995 5.05335 -0.000000 -0.136723 0.002487
6.17610 3.54577 2.52649 -0.000000 0.135422 0.002303
6.17610 1.76288 7.58140 -0.000000 0.138492 0.002350
7.72012 2.69428 10.10826 -0.000000 -0.136864 0.002451
7.72012 2.69428 5.05335 -0.000000 -0.136624 0.002527
7.72012 6.22009 2.52649 -0.000000 0.135416 0.002306
7.72012 9.78586 7.58140 0.000000 0.138462 0.002083
6.17610 5.36860 10.10826 -0.000000 -0.136736 0.002551
6.17610 5.36860 5.05335 -0.000000 -0.136728 0.002506
6.17610 8.89442 2.52649 -0.000000 0.135453 0.002387
6.17610 7.11153 7.58140 -0.000000 0.138423 0.002199
7.72012 8.04293 10.10826 0.000000 -0.136869 0.002494
7.72012 8.04293 5.05335 -0.000000 -0.136710 0.002493
10.80818 0.87144 2.52649 -0.000000 0.135561 0.002230
10.80818 4.43721 7.58140 -0.000000 0.138461 0.002228
9.26415 0.01990 10.10826 0.000000 -0.135200 0.002602
9.26415 0.01995 5.05335 0.000000 -0.136723 0.002487
9.26415 3.54577 2.52649 0.000000 0.135422 0.002303
9.26415 1.76288 7.58140 0.000000 0.138492 0.002350
10.80818 2.69428 10.10826 0.000000 -0.136864 0.002451
10.80818 2.69428 5.05335 -0.000000 -0.136624 0.002527
10.80818 6.22009 2.52649 0.000000 0.135416 0.002306
10.80818 9.78586 7.58140 -0.000000 0.138462 0.002083
9.26415 5.36860 10.10826 0.000000 -0.136736 0.002551
9.26415 5.36860 5.05335 -0.000000 -0.136728 0.002506
9.26415 8.89442 2.52649 0.000000 0.135453 0.002387
9.26415 7.11153 7.58140 0.000000 0.138423 0.002199
10.80818 8.04293 10.10826 -0.000000 -0.136869 0.002494
10.80818 8.04293 5.05335 0.000000 -0.136710 0.002493
1.54402 0.90951 4.42749 0.000000 -0.053425 -0.003116
1.54402 4.47528 9.48241 0.000000 -0.052692 -0.003284
0.00000 10.67932 1.89353 0.000000 0.052737 -0.001590
0.00000 10.67932 6.94843 -0.000000 0.052437 -0.001547
0.00000 3.58383 4.42749 0.000000 -0.053291 -0.003111
0.00000 1.80094 9.48241 -0.000000 -0.052974 -0.003157
1.54402 2.65634 1.89353 0.000000 0.052927 -0.001546
1.54402 2.65634 6.94843 -0.000000 0.052424 -0.001623
1.54402 6.25816 4.42749 0.000000 -0.053281 -0.003113
1.54402 9.82393 9.48241 0.000000 -0.053223 -0.003416
0.00000 5.33067 1.89353 0.000000 0.052960 -0.001581
0.00000 5.33067 6.94843 -0.000000 0.052449 -0.001585
0.00000 8.93248 4.42749 0.000000 -0.053297 -0.003106
0.00000 7.14959 9.48241 -0.000000 -0.052400 -0.003275
1.54402 8.00499 1.89353 0.000000 0.052962 -0.001615
1.54402 8.00499 6.94843 -0.000000 0.052451 -0.001531
4.63208 0.90951 4.42749 0.000000 -0.053425 -0.003116
4.63208 4.47528 9.48241 0.000000 -0.052692 -0.003284
3.08805 10.67932 1.89353 0.000000 0.052737 -0.001590
3.08805 10.67932 6.94843 -0.000000 0.052437 -0.001546
3.08805 3.58383 4.42749 0.000000 -0.053291 -0.003111
3.08805 1.80094 9.48241 0.000000 -0.052974 -0.003157
4.63208 2.65634 1.89353 0.000000 0.052927 -0.001546
4.63208 2.65634 6.94843 -0.000000 0.052424 -0.001623
4.63208 6.25816 4.42749 0.000000 -0.053281 -0.003113
4.63208 9.82393 9.48241 0.000000 -0.053223 -0.003416
3.08805 5.33067 1.89353 0.000000 0.052960 -0.001581
3.08805 5.33067 6.94843 -0.000000 0.052449 -0.001585
3.08805 8.93248 4.42749 0.000000 -0.053297 -0.003106
3.08805 7.14959 9.48241 0.000000 -0.052400 -0.003275
4.63208 8.00499 1.89353 0.000000 0.052962 -0.001615
4.63208 8.00499 6.94843 -0.000000 0.052451 -0.001531
7.72012 0.90951 4.42749 0.000000 -0.053425 -0.003116
7.72012 4.47528 9.48241 0.000000 -0.052692 -0.003284
6.17610 10.67932 1.89353 0.000000 0.052737 -0.001590
6.17610 10.67932 6.94843 -0.000000 0.052437 -0.001547
6.17610 3.58383 4.42749 0.000000 -0.053291 -0.003111
6.17610 1.80094 9.48241 0.000000 -0.052974 -0.003157
7.72012 2.65634 1.89353 0.000000 0.052927 -0.001546
7.72012 2.65634 6.94843 -0.000000 0.052424 -0.001623
7.72012 6.25816 4.42749 0.000000 -0.053281 -0.003113
7.72012 9.82393 9.48241 0.000000 -0.053223 -0.003416
6.17610 5.33067 1.89353 0.000000 0.052960 -0.001581
6.17610 5.33067 6.94843 -0.000000 0.052449 -0.001585
6.17610 8.93248 4.42749 0.000000 -0.053297 -0.003106
6.17610 7.14959 9.48241 0.000000 -0.052400 -0.003275
7.72012 8.00499 1.89353 0.000000 0.052962 -0.001615
7.72012 8.00499 6.94843 -0.000000 0.052451 -0.001531
10.80818 0.90951 4.42749 0.000000 -0.053425 -0.003116
10.80818 4.47528 9.48241 0.000000 -0.052692 -0.003284
9.26415 10.67932 1.89353 0.000000 0.052737 -0.001590
9.26415 10.67932 6.94843 -0.000000 0.052437 -0.001546
9.26415 3.58383 4.42749 0.000000 -0.053291 -0.003111
9.26415 1.80094 9.48241 0.000000 -0.052974 -0.003157
10.80818 2.65634 1.89353 0.000000 0.052927 -0.001546
10.80818 2.65634 6.94843 -0.000000 0.052424 -0.001623
10.80818 6.25816 4.42749 0.000000 -0.053281 -0.003113
10.80818 9.82393 9.48241 0.000000 -0.053223 -0.003416
9.26415 5.33067 1.89353 0.000000 0.052960 -0.001581
9.26415 5.33067 6.94843 -0.000000 0.052449 -0.001585
9.26415 8.93248 4.42749 0.000000 -0.053297 -0.003106
9.26415 7.14959 9.48241 0.000000 -0.052400 -0.003275
10.80818 8.00499 1.89353 0.000000 0.052962 -0.001615
10.80818 8.00499 6.94843 -0.000000 0.052451 -0.001531
-----------------------------------------------------------------------------------
total drift: -0.000000 0.003967 0.006181
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -964.14059008 eV
energy without entropy= -964.14059008 energy(sigma->0) = -964.14059008
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2357: real time 0.2360
--------------------------------------------------------------------------------------------------------
stress matrix after NEB project (eV)
0.65900 0.00000 -0.00000
0.00000 0.29382 0.13485
-0.00000 0.13485 0.33709
FORCES: max atom, RMS 0.138512 0.103711
FORCE total and by dimension 1.173352 0.138492
Stress total and by dimension 0.818913 0.659005
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
HAMIL1: cpu time 581.7493: real time 582.6005
LRDIAG: cpu time 8.7997: real time 8.8068
LRDIIS: cpu time 43.9642: real time 44.0317
--------------------------------------------
LOOP: cpu time 634.5135: real time 635.4392
free energy TOTEN = -2841.69275833 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
HAMIL1: cpu time 602.0496: real time 603.0953
LRDIAG: cpu time 8.7664: real time 8.7748
LRDIIS: cpu time 27.0939: real time 27.1276
--------------------------------------------
LOOP: cpu time 637.9096: real time 638.9975
free energy TOTEN = -1860.55367154 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
HAMIL1: cpu time 565.4227: real time 566.2159
LRDIAG: cpu time 5.7141: real time 5.7163
LRDIIS: cpu time 28.7126: real time 28.7509
--------------------------------------------
LOOP: cpu time 599.8495: real time 600.6832
free energy TOTEN = -1864.72682060 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
LRDIAG: cpu time 5.7377: real time 5.7389
LRDIIS: cpu time 30.1409: real time 30.1823
--------------------------------------------
LOOP: cpu time 35.8787: real time 35.9212
free energy TOTEN = -1864.94233824 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
LRDIAG: cpu time 5.6596: real time 5.6626
LRDIIS: cpu time 30.6442: real time 30.6939
--------------------------------------------
LOOP: cpu time 36.3038: real time 36.3564
free energy TOTEN = -1864.95712243 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
LRDIAG: cpu time 5.7098: real time 5.7170
LRDIIS: cpu time 32.8915: real time 32.9424
--------------------------------------------
LOOP: cpu time 38.6013: real time 38.6593
free energy TOTEN = -1864.95112791 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
LRDIAG: cpu time 5.5684: real time 5.5706
LRDIIS: cpu time 35.1618: real time 35.2219
--------------------------------------------
LOOP: cpu time 40.7302: real time 40.7925
free energy TOTEN = -1864.95123601 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
LRDIAG: cpu time 5.5001: real time 5.5015
LRDIIS: cpu time 37.1106: real time 37.1631
--------------------------------------------
LOOP: cpu time 42.6106: real time 42.6646
free energy TOTEN = -1864.94906399 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
LRDIAG: cpu time 5.7489: real time 5.7509
LRDIIS: cpu time 38.0430: real time 38.1149
--------------------------------------------
LOOP: cpu time 43.7919: real time 43.8658
free energy TOTEN = -1864.95177658 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
HAMIL1: cpu time 537.7397: real time 538.1707
LRDIAG: cpu time 8.5729: real time 8.5809
LRDIIS: cpu time 43.0624: real time 43.1041
--------------------------------------------
LOOP: cpu time 589.3752: real time 589.8560
free energy TOTEN = -2659.26376549 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
HAMIL1: cpu time 596.1126: real time 596.9615
LRDIAG: cpu time 8.3632: real time 8.3760
LRDIIS: cpu time 27.1159: real time 27.1385
--------------------------------------------
LOOP: cpu time 631.5917: real time 632.4760
free energy TOTEN = -1862.10440547 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
HAMIL1: cpu time 523.7341: real time 524.1811
LRDIAG: cpu time 5.3095: real time 5.3135
LRDIIS: cpu time 28.1243: real time 28.1563
--------------------------------------------
LOOP: cpu time 557.1679: real time 557.6508
free energy TOTEN = -1865.54044102 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
LRDIAG: cpu time 5.3944: real time 5.3987
LRDIIS: cpu time 29.1707: real time 29.2048
--------------------------------------------
LOOP: cpu time 34.5650: real time 34.6035
free energy TOTEN = -1865.51464287 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
LRDIAG: cpu time 5.3598: real time 5.3619
LRDIIS: cpu time 29.7682: real time 29.7918
--------------------------------------------
LOOP: cpu time 35.1280: real time 35.1537
free energy TOTEN = -1865.46924337 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
LRDIAG: cpu time 5.2968: real time 5.3011
LRDIIS: cpu time 31.8615: real time 31.8869
--------------------------------------------
LOOP: cpu time 37.1583: real time 37.1880
free energy TOTEN = -1865.45695194 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
LRDIAG: cpu time 5.2994: real time 5.3010
LRDIIS: cpu time 33.9969: real time 34.0300
--------------------------------------------
LOOP: cpu time 39.2963: real time 39.3310
free energy TOTEN = -1865.45446435 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
LRDIAG: cpu time 5.0755: real time 5.0776
LRDIIS: cpu time 35.9202: real time 35.9526
--------------------------------------------
LOOP: cpu time 40.9958: real time 41.0303
free energy TOTEN = -1865.45361913 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
LRDIAG: cpu time 5.3659: real time 5.3666
LRDIIS: cpu time 38.5402: real time 38.6532
--------------------------------------------
LOOP: cpu time 43.9061: real time 44.0199
free energy TOTEN = -1865.45363832 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
HAMIL1: cpu time 555.0937: real time 555.6542
LRDIAG: cpu time 9.0769: real time 9.0831
LRDIIS: cpu time 44.8362: real time 44.9123
--------------------------------------------
LOOP: cpu time 609.0069: real time 609.6497
free energy TOTEN = -2793.35527603 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
HAMIL1: cpu time 593.3799: real time 594.2745
LRDIAG: cpu time 8.8599: real time 8.8693
LRDIIS: cpu time 28.0125: real time 28.0589
--------------------------------------------
LOOP: cpu time 630.2525: real time 631.2029
free energy TOTEN = -1863.59047349 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
HAMIL1: cpu time 598.5092: real time 599.3557
LRDIAG: cpu time 5.7709: real time 5.7763
LRDIIS: cpu time 29.2016: real time 29.2510
--------------------------------------------
LOOP: cpu time 633.4814: real time 634.3828
free energy TOTEN = -1867.05377341 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
LRDIAG: cpu time 5.7629: real time 5.7658
LRDIIS: cpu time 30.3107: real time 30.3558
--------------------------------------------
LOOP: cpu time 36.0738: real time 36.1217
free energy TOTEN = -1867.14359802 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
LRDIAG: cpu time 5.7317: real time 5.7352
LRDIIS: cpu time 31.0613: real time 31.1143
--------------------------------------------
LOOP: cpu time 36.7929: real time 36.8494
free energy TOTEN = -1867.18372123 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
LRDIAG: cpu time 5.6486: real time 5.6533
LRDIIS: cpu time 32.8634: real time 32.9321
--------------------------------------------
LOOP: cpu time 38.5121: real time 38.5855
free energy TOTEN = -1867.16184701 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
LRDIAG: cpu time 5.7477: real time 5.7573
LRDIIS: cpu time 35.3233: real time 35.3958
--------------------------------------------
LOOP: cpu time 41.0708: real time 41.1529
free energy TOTEN = -1867.16510638 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
LRDIAG: cpu time 5.7488: real time 5.7559
LRDIIS: cpu time 36.7475: real time 36.8161
--------------------------------------------
LOOP: cpu time 42.4964: real time 42.5722
free energy TOTEN = -1867.16948961 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
LRDIAG: cpu time 5.7683: real time 5.7729
LRDIIS: cpu time 38.4157: real time 38.5052
--------------------------------------------
LOOP: cpu time 44.1838: real time 44.2780
free energy TOTEN = -1867.16518689 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
POT+DIJ: cpu time 5.1648: real time 5.1755
HAMIL1: cpu time 13.0562: real time 13.0685
LRDIAG: cpu time 5.9729: real time 5.9783
LRDIIS: cpu time 32.2004: real time 32.2456
LRDIAG: cpu time 8.8484: real time 8.8539
--------------------------------------------
LOOP: cpu time 65.2430: real time 65.3221
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 = -22.48582802
---------------------------------------------------
free energy TOTEN = -22.48582802 eV
energy without entropy = -22.48582802
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 4.3364: real time 4.3417
HAMIL1: cpu time 13.0806: real time 13.0895
LRDIAG: cpu time 6.7181: real time 6.7219
LRDIIS: cpu time 28.1696: real time 28.1933
LRDIAG: cpu time 9.0864: real time 9.0914
--------------------------------------------
LOOP: cpu time 61.3914: real time 61.4381
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 = -23.07561714
---------------------------------------------------
free energy TOTEN = -23.07561714 eV
energy without entropy = -23.07561714
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 5.0321: real time 5.0368
HAMIL1: cpu time 12.7114: real time 12.7214
LRDIAG: cpu time 6.5215: real time 6.5239
LRDIIS: cpu time 28.4651: real time 28.4888
LRDIAG: cpu time 5.8868: real time 5.8925
--------------------------------------------
LOOP: cpu time 58.6173: real time 58.6639
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 = -23.08484216
---------------------------------------------------
free energy TOTEN = -23.08484216 eV
energy without entropy = -23.08484216
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 5.9391: real time 5.9416
HAMIL1: cpu time 12.5298: real time 12.5403
LRDIAG: cpu time 6.0126: real time 6.0167
LRDIIS: cpu time 29.7600: real time 29.7990
LRDIAG: cpu time 5.6404: real time 5.6503
--------------------------------------------
LOOP: cpu time 59.8822: real time 59.9481
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 = -23.08525246
---------------------------------------------------
free energy TOTEN = -23.08525246 eV
energy without entropy = -23.08525246
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 5.1125: real time 5.1216
HAMIL1: cpu time 12.9984: real time 13.0197
LRDIAG: cpu time 6.0124: real time 6.0193
LRDIIS: cpu time 30.1654: real time 30.1972
LRDIAG: cpu time 5.5294: real time 5.5330
--------------------------------------------
LOOP: cpu time 59.8182: real time 59.8909
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 = -23.08528041
---------------------------------------------------
free energy TOTEN = -23.08528041 eV
energy without entropy = -23.08528041
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 4.1802: real time 4.1864
HAMIL1: cpu time 12.5936: real time 12.6045
LRDIAG: cpu time 5.8433: real time 5.8462
LRDIIS: cpu time 30.7280: real time 30.7666
LRDIAG: cpu time 5.5256: real time 5.5294
--------------------------------------------
LOOP: cpu time 58.8708: real time 58.9333
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 = -23.08528228
---------------------------------------------------
free energy TOTEN = -23.08528228 eV
energy without entropy = -23.08528228
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 3.9808: real time 3.9863
HAMIL1: cpu time 12.6319: real time 12.6420
LRDIAG: cpu time 5.7386: real time 5.7422
LRDIIS: cpu time 31.6733: real time 31.7188
LRDIAG: cpu time 5.6485: real time 5.6520
--------------------------------------------
LOOP: cpu time 59.6734: real time 59.7417
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 = -23.08528465
---------------------------------------------------
free energy TOTEN = -23.08528465 eV
energy without entropy = -23.08528465
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 5.2493: real time 5.2569
HAMIL1: cpu time 12.6847: real time 12.7015
LRDIAG: cpu time 5.8468: real time 5.8539
LRDIIS: cpu time 32.4707: real time 32.5147
LRDIAG: cpu time 5.5475: real time 5.5513
--------------------------------------------
LOOP: cpu time 61.7993: real time 61.8786
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 = -23.08528606
---------------------------------------------------
free energy TOTEN = -23.08528606 eV
energy without entropy = -23.08528606
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 46.170 0.001 -0.000
dielectric tensor component 1 : 7.254 0.000 -0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 4.6846: real time 4.6898
HAMIL1: cpu time 12.5426: real time 12.5572
LRDIAG: cpu time 6.1172: real time 6.1227
LRDIIS: cpu time 31.7712: real time 31.8333
LRDIAG: cpu time 8.8027: real time 8.8077
--------------------------------------------
LOOP: cpu time 63.9185: real time 64.0107
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 = -22.48612537
---------------------------------------------------
free energy TOTEN = -22.48612537 eV
energy without entropy = -22.48612537
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 4.6232: real time 4.6306
HAMIL1: cpu time 12.5309: real time 12.5553
LRDIAG: cpu time 5.8964: real time 5.9018
LRDIIS: cpu time 28.2538: real time 28.3025
LRDIAG: cpu time 8.4564: real time 8.4623
--------------------------------------------
LOOP: cpu time 59.7609: real time 59.8528
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 = -23.07126903
---------------------------------------------------
free energy TOTEN = -23.07126903 eV
energy without entropy = -23.07126903
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 4.5693: real time 4.5752
HAMIL1: cpu time 12.3961: real time 12.4079
LRDIAG: cpu time 5.7123: real time 5.7184
LRDIIS: cpu time 28.5734: real time 28.6079
LRDIAG: cpu time 5.5458: real time 5.5524
--------------------------------------------
LOOP: cpu time 56.7972: real time 56.8620
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 = -23.08038018
---------------------------------------------------
free energy TOTEN = -23.08038018 eV
energy without entropy = -23.08038018
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 4.5700: real time 4.5791
HAMIL1: cpu time 12.6159: real time 12.6276
LRDIAG: cpu time 6.2254: real time 6.2325
LRDIIS: cpu time 28.9366: real time 28.9893
LRDIAG: cpu time 5.5301: real time 5.5379
--------------------------------------------
LOOP: cpu time 57.8782: real time 57.9666
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 = -23.08078418
---------------------------------------------------
free energy TOTEN = -23.08078418 eV
energy without entropy = -23.08078418
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 4.6180: real time 4.6292
HAMIL1: cpu time 12.5830: real time 12.6024
LRDIAG: cpu time 5.8862: real time 5.8949
LRDIIS: cpu time 29.7113: real time 29.7633
LRDIAG: cpu time 5.7091: real time 5.7159
--------------------------------------------
LOOP: cpu time 58.5079: real time 58.6059
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 = -23.08081324
---------------------------------------------------
free energy TOTEN = -23.08081324 eV
energy without entropy = -23.08081324
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 4.5914: real time 4.6003
HAMIL1: cpu time 12.5863: real time 12.6038
LRDIAG: cpu time 5.8743: real time 5.8819
LRDIIS: cpu time 30.4446: real time 30.4975
LRDIAG: cpu time 5.4119: real time 5.4178
--------------------------------------------
LOOP: cpu time 58.9086: real time 59.0014
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 = -23.08081513
---------------------------------------------------
free energy TOTEN = -23.08081513 eV
energy without entropy = -23.08081513
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 4.2737: real time 4.2806
HAMIL1: cpu time 12.0983: real time 12.1150
LRDIAG: cpu time 5.8776: real time 5.8872
LRDIIS: cpu time 32.2442: real time 32.3048
LRDIAG: cpu time 5.7355: real time 5.7390
--------------------------------------------
LOOP: cpu time 60.2294: real time 60.3269
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 = -23.08081536
---------------------------------------------------
free energy TOTEN = -23.08081536 eV
energy without entropy = -23.08081536
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 4.3883: real time 4.3934
HAMIL1: cpu time 13.0946: real time 13.1016
LRDIAG: cpu time 5.9580: real time 5.9610
LRDIIS: cpu time 32.5002: real time 32.5445
LRDIAG: cpu time 5.5396: real time 5.5425
--------------------------------------------
LOOP: cpu time 61.4809: real time 61.5431
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 = -23.08081713
---------------------------------------------------
free energy TOTEN = -23.08081713 eV
energy without entropy = -23.08081713
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.001 46.161 0.058
dielectric tensor component 2 : 0.000 7.253 0.008
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 4.6808: real time 4.6878
HAMIL1: cpu time 12.5598: real time 12.5756
LRDIAG: cpu time 5.8823: real time 5.8893
LRDIIS: cpu time 31.7928: real time 31.8516
LRDIAG: cpu time 9.0027: real time 9.0118
--------------------------------------------
LOOP: cpu time 63.9187: real time 64.0163
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 = -23.43541928
---------------------------------------------------
free energy TOTEN = -23.43541928 eV
energy without entropy = -23.43541928
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 5.3992: real time 5.4096
HAMIL1: cpu time 13.2872: real time 13.3055
LRDIAG: cpu time 5.9417: real time 5.9461
LRDIIS: cpu time 28.2657: real time 28.3063
LRDIAG: cpu time 8.4499: real time 8.4565
--------------------------------------------
LOOP: cpu time 61.3440: real time 61.4244
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 = -24.15545616
---------------------------------------------------
free energy TOTEN = -24.15545616 eV
energy without entropy = -24.15545616
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 4.6755: real time 4.6822
HAMIL1: cpu time 12.6085: real time 12.6247
LRDIAG: cpu time 5.6461: real time 5.6540
LRDIIS: cpu time 28.6584: real time 28.7230
LRDIAG: cpu time 5.2114: real time 5.2168
--------------------------------------------
LOOP: cpu time 56.8002: real time 56.9011
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 = -24.16636641
---------------------------------------------------
free energy TOTEN = -24.16636641 eV
energy without entropy = -24.16636641
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 5.0366: real time 5.0418
HAMIL1: cpu time 13.4249: real time 13.4388
LRDIAG: cpu time 5.9032: real time 5.9080
LRDIIS: cpu time 29.2770: real time 29.3180
LRDIAG: cpu time 5.5408: real time 5.5452
--------------------------------------------
LOOP: cpu time 59.1828: real time 59.2521
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 = -24.16679213
---------------------------------------------------
free energy TOTEN = -24.16679213 eV
energy without entropy = -24.16679213
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 4.2958: real time 4.3022
HAMIL1: cpu time 12.1189: real time 12.1305
LRDIAG: cpu time 5.8692: real time 5.8747
LRDIIS: cpu time 29.6131: real time 29.6728
LRDIAG: cpu time 5.6240: real time 5.6305
--------------------------------------------
LOOP: cpu time 57.5213: real time 57.6109
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 = -24.16682102
---------------------------------------------------
free energy TOTEN = -24.16682102 eV
energy without entropy = -24.16682102
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 5.6312: real time 5.6416
HAMIL1: cpu time 13.0803: real time 13.0967
LRDIAG: cpu time 5.9307: real time 5.9396
LRDIIS: cpu time 30.7138: real time 30.7727
LRDIAG: cpu time 5.5502: real time 5.5538
--------------------------------------------
LOOP: cpu time 60.9066: real time 61.0048
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 = -24.16682268
---------------------------------------------------
free energy TOTEN = -24.16682268 eV
energy without entropy = -24.16682268
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 4.5902: real time 4.5991
HAMIL1: cpu time 12.5612: real time 12.5750
LRDIAG: cpu time 5.6972: real time 5.7027
LRDIIS: cpu time 31.5774: real time 31.6214
LRDIAG: cpu time 6.0115: real time 6.0155
--------------------------------------------
LOOP: cpu time 60.4377: real time 60.5140
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 = -24.16682331
---------------------------------------------------
free energy TOTEN = -24.16682331 eV
energy without entropy = -24.16682331
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 5.2277: real time 5.2325
HAMIL1: cpu time 12.8554: real time 12.8685
LRDIAG: cpu time 5.9414: real time 5.9446
LRDIIS: cpu time 31.9330: real time 31.9672
LRDIAG: cpu time 5.5533: real time 5.5573
--------------------------------------------
LOOP: cpu time 61.5110: real time 61.5702
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 = -24.16682542
---------------------------------------------------
free energy TOTEN = -24.16682542 eV
energy without entropy = -24.16682542
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.000 0.058 48.332
dielectric tensor component 3 : -0.000 0.008 7.547
--------------------------------------------------------------------------------------------------------
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
------------------------------------------------------
7.254042 0.000075 -0.000019
0.000076 7.252832 0.007905
-0.000027 0.007908 7.546900
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
POT+DIJ: cpu time 4.6007: real time 4.6068
HAMIL1: cpu time 12.5701: real time 12.5800
LRDIAG: cpu time 5.8844: real time 5.8903
LRDIIS: cpu time 31.8045: real time 31.8448
LRDIAG: cpu time 8.4922: real time 8.5009
--------------------------------------------
LOOP: cpu time 63.3522: real time 63.4230
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 = -22.48582802
---------------------------------------------------
free energy TOTEN = -22.48582802 eV
energy without entropy = -22.48582802
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 4.6510: real time 4.6596
HAMIL1: cpu time 12.2755: real time 12.2940
LRDIAG: cpu time 6.4711: real time 6.4769
LRDIIS: cpu time 28.1942: real time 28.2225
LRDIAG: cpu time 8.4027: real time 8.4079
MIXING: cpu time 0.0288: real time 0.0288
--------------------------------------------
LOOP: cpu time 64.9206: real time 64.9908
Broyden mixing:
rms(total) = 0.69591E+00 rms(broyden)= 0.69580E+00
rms(prec ) = 0.82034E+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 = -23.07561714
---------------------------------------------------
free energy TOTEN = -23.07561714 eV
energy without entropy = -23.07561714
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 3.7372: real time 3.7422
HAMIL1: cpu time 12.5649: real time 12.5762
LRDIAG: cpu time 5.8754: real time 5.8816
LRDIIS: cpu time 28.4879: real time 28.5365
LRDIAG: cpu time 5.5632: real time 5.5688
MIXING: cpu time 0.0591: real time 0.0593
--------------------------------------------
LOOP: cpu time 61.2456: real time 61.3290
Broyden mixing:
rms(total) = 0.41097E+00 rms(broyden)= 0.41096E+00
rms(prec ) = 0.47819E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3591
2.3591
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43837302
-V(xc)+E(xc) XCENC = 0.25237349
PAW double counting = 1.95141637 -1.94925695
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.24173243
---------------------------------------------------
free energy TOTEN = -22.42557254 eV
energy without entropy = -22.42557254
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 4.0227: real time 4.0294
HAMIL1: cpu time 13.3480: real time 13.3649
LRDIAG: cpu time 5.9104: real time 5.9158
LRDIIS: cpu time 28.6214: real time 28.6511
LRDIAG: cpu time 5.5403: real time 5.5454
MIXING: cpu time 0.0665: real time 0.0665
--------------------------------------------
LOOP: cpu time 62.4211: real time 62.4906
Broyden mixing:
rms(total) = 0.64073E-01 rms(broyden)= 0.64071E-01
rms(prec ) = 0.72796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2197
2.0640 2.3753
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33061672
-V(xc)+E(xc) XCENC = 1.41741013
PAW double counting = 10.44460280 -10.43127711
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.43451154
---------------------------------------------------
free energy TOTEN = -22.33439244 eV
energy without entropy = -22.33439244
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 3.8456: real time 3.8514
HAMIL1: cpu time 12.5599: real time 12.5747
LRDIAG: cpu time 5.9234: real time 5.9327
LRDIIS: cpu time 29.0351: real time 29.0764
LRDIAG: cpu time 5.5804: real time 5.5858
MIXING: cpu time 0.0663: real time 0.0664
--------------------------------------------
LOOP: cpu time 61.9632: real time 62.0463
Broyden mixing:
rms(total) = 0.76459E-02 rms(broyden)= 0.76448E-02
rms(prec ) = 0.83562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0218
1.5014 2.4737 2.0902
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40554917
-V(xc)+E(xc) XCENC = 1.54805254
PAW double counting = 10.34993707 -10.33445431
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52830031
---------------------------------------------------
free energy TOTEN = -22.37031418 eV
energy without entropy = -22.37031418
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 4.5854: real time 4.5932
HAMIL1: cpu time 12.3585: real time 12.3713
LRDIAG: cpu time 5.8878: real time 5.8945
LRDIIS: cpu time 29.5323: real time 29.5707
LRDIAG: cpu time 5.5353: real time 5.5388
MIXING: cpu time 0.0693: real time 0.0694
--------------------------------------------
LOOP: cpu time 62.8907: real time 62.9635
Broyden mixing:
rms(total) = 0.37136E-02 rms(broyden)= 0.37133E-02
rms(prec ) = 0.39845E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1198
1.0579 3.0514 1.8665 2.5036
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41885884
-V(xc)+E(xc) XCENC = 1.56216268
PAW double counting = 10.14821940 -10.13277534
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53416858
---------------------------------------------------
free energy TOTEN = -22.37542068 eV
energy without entropy = -22.37542068
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 4.5209: real time 4.5275
HAMIL1: cpu time 12.0620: real time 12.0734
LRDIAG: cpu time 5.9225: real time 5.9270
LRDIIS: cpu time 30.0300: real time 30.0680
LRDIAG: cpu time 5.8837: real time 5.8868
MIXING: cpu time 0.0724: real time 0.0723
--------------------------------------------
LOOP: cpu time 63.4539: real time 63.5211
Broyden mixing:
rms(total) = 0.76957E-03 rms(broyden)= 0.76945E-03
rms(prec ) = 0.90507E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8671
2.8472 2.4400 1.9714 1.1574 0.9195
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42209916
-V(xc)+E(xc) XCENC = 1.56854133
PAW double counting = 9.94561326 -9.93026299
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54065410
---------------------------------------------------
free energy TOTEN = -22.37886165 eV
energy without entropy = -22.37886165
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 4.1235: real time 4.1286
HAMIL1: cpu time 12.3025: real time 12.3127
LRDIAG: cpu time 6.1360: real time 6.1393
LRDIIS: cpu time 30.4453: real time 30.4772
LRDIAG: cpu time 5.5538: real time 5.5567
MIXING: cpu time 0.0564: real time 0.0565
--------------------------------------------
LOOP: cpu time 63.5545: real time 63.6122
Broyden mixing:
rms(total) = 0.20064E-03 rms(broyden)= 0.20060E-03
rms(prec ) = 0.23465E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8897
2.9068 2.4542 2.0122 2.0122 0.9764 0.9764
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42473563
-V(xc)+E(xc) XCENC = 1.56922425
PAW double counting = 9.97107154 -9.95571292
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53854654
---------------------------------------------------
free energy TOTEN = -22.37869930 eV
energy without entropy = -22.37869930
----------------------------------------- Iteration 1( 9) ---------------------------------------
POT+DIJ: cpu time 4.0360: real time 4.0405
HAMIL1: cpu time 12.5025: real time 12.5136
LRDIAG: cpu time 5.8760: real time 5.8803
LRDIIS: cpu time 31.1269: real time 31.1593
LRDIAG: cpu time 5.8564: real time 5.8583
MIXING: cpu time 0.0213: real time 0.0213
--------------------------------------------
LOOP: cpu time 64.3901: real time 64.4474
Broyden mixing:
rms(total) = 0.42211E-04 rms(broyden)= 0.42199E-04
rms(prec ) = 0.47855E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8246
2.8901 2.5048 2.3192 1.9145 1.1972 1.0189 0.9273
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42432039
-V(xc)+E(xc) XCENC = 1.56919442
PAW double counting = 9.97344500 -9.95807629
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53900280
---------------------------------------------------
free energy TOTEN = -22.37876006 eV
energy without entropy = -22.37876006
----------------------------------------- Iteration 1( 10) ---------------------------------------
POT+DIJ: cpu time 4.2990: real time 4.3029
HAMIL1: cpu time 12.7566: real time 12.7711
LRDIAG: cpu time 6.8204: real time 6.8264
LRDIIS: cpu time 33.1641: real time 33.2084
LRDIAG: cpu time 5.9078: real time 5.9117
MIXING: cpu time 0.0554: real time 0.0554
--------------------------------------------
LOOP: cpu time 68.2202: real time 68.2975
Broyden mixing:
rms(total) = 0.19590E-04 rms(broyden)= 0.19589E-04
rms(prec ) = 0.21112E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8759
2.9346 2.7061 2.4553 2.1332 1.8681 1.0062 0.9518 0.9518
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42432534
-V(xc)+E(xc) XCENC = 1.56917326
PAW double counting = 9.97340612 -9.95803816
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53898086
---------------------------------------------------
free energy TOTEN = -22.37876498 eV
energy without entropy = -22.37876498
----------------------------------------- Iteration 1( 11) ---------------------------------------
POT+DIJ: cpu time 4.1512: real time 4.1581
HAMIL1: cpu time 12.4858: real time 12.4995
LRDIAG: cpu time 6.1811: real time 6.1853
LRDIIS: cpu time 34.8814: real time 34.9319
LRDIAG: cpu time 5.7506: real time 5.7560
MIXING: cpu time 0.0607: real time 0.0607
--------------------------------------------
LOOP: cpu time 69.3122: real time 69.3951
Broyden mixing:
rms(total) = 0.62060E-05 rms(broyden)= 0.62054E-05
rms(prec ) = 0.74660E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7814
2.9247 2.7411 2.4453 2.1431 1.9095 1.0325 1.0325 0.9489 0.8554
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42431014
-V(xc)+E(xc) XCENC = 1.56917917
PAW double counting = 9.97448332 -9.95911418
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53900570
---------------------------------------------------
free energy TOTEN = -22.37876752 eV
energy without entropy = -22.37876752
----------------------------------------- Iteration 1( 12) ---------------------------------------
POT+DIJ: cpu time 5.5910: real time 5.5942
HAMIL1: cpu time 12.5926: real time 12.6013
LRDIAG: cpu time 5.8142: real time 5.8192
LRDIIS: cpu time 36.4537: real time 36.5012
LRDIAG: cpu time 5.5499: real time 5.5539
MIXING: cpu time 0.0280: real time 0.0281
--------------------------------------------
LOOP: cpu time 70.8717: real time 70.9431
Broyden mixing:
rms(total) = 0.14557E-05 rms(broyden)= 0.14553E-05
rms(prec ) = 0.16407E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7193
2.9352 2.7291 2.4475 2.1531 1.9014 1.1508 1.1508 0.9204 0.9204 0.8845
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42431711
-V(xc)+E(xc) XCENC = 1.56917913
PAW double counting = 9.97442339 -9.95905445
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53899846
---------------------------------------------------
free energy TOTEN = -22.37876749 eV
energy without entropy = -22.37876749
----------------------------------------- Iteration 1( 13) ---------------------------------------
POT+DIJ: cpu time 5.2547: real time 5.2609
HAMIL1: cpu time 12.8688: real time 12.8874
LRDIAG: cpu time 5.9596: real time 5.9666
LRDIIS: cpu time 37.8217: real time 37.8709
LRDIAG: cpu time 5.4741: real time 5.4763
MIXING: cpu time 0.0876: real time 0.0878
--------------------------------------------
LOOP: cpu time 72.3891: real time 72.4757
Broyden mixing:
rms(total) = 0.11210E-05 rms(broyden)= 0.11209E-05
rms(prec ) = 0.12890E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6767
2.9475 2.7339 2.4544 2.1832 1.8806 1.6750 1.0817 0.9660 0.9660 0.9191
0.6365
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42431883
-V(xc)+E(xc) XCENC = 1.56917990
PAW double counting = 9.97441954 -9.95905063
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53899753
---------------------------------------------------
free energy TOTEN = -22.37876756 eV
energy without entropy = -22.37876756
----------------------------------------- Iteration 1( 14) ---------------------------------------
POT+DIJ: cpu time 4.5666: real time 4.5731
HAMIL1: cpu time 12.6153: real time 12.6323
LRDIAG: cpu time 5.7740: real time 5.7782
LRDIIS: cpu time 38.7899: real time 38.8122
LRDIAG: cpu time 5.8961: real time 5.8950
MIXING: cpu time 0.0828: real time 0.0831
--------------------------------------------
LOOP: cpu time 72.6888: real time 72.7372
Broyden mixing:
rms(total) = 0.51506E-06 rms(broyden)= 0.51500E-06
rms(prec ) = 0.56903E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6385
2.9450 2.7630 2.4357 2.2688 1.9140 1.9140 1.0590 0.9809 0.9809 0.9292
0.8338 0.6384
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42432003
-V(xc)+E(xc) XCENC = 1.56918017
PAW double counting = 9.97442140 -9.95905249
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53899663
---------------------------------------------------
free energy TOTEN = -22.37876759 eV
energy without entropy = -22.37876759
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 44.359 0.001 -0.000
dielectric tensor component 1 : 7.009 0.000 -0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0315: real time 0.0315
FORNL : cpu time 15.6572: real time 15.6483
STRESS: cpu time 25.1173: real time 25.1184
FORCOR: cpu time 0.0741: real time 0.0743
OFIELD: cpu time 0.0085: real time 0.0085
FORLOC: cpu time 0.0315: real time 0.0315
FORNL : cpu time 15.6507: real time 15.6426
STRESS: cpu time 25.0727: real time 25.0858
FORCOR: cpu time 0.0787: real time 0.0789
OFIELD: cpu time 0.0163: real time 0.0164
FORNLD: cpu time 973.5299: real time 975.3401
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
-0.00095 -0.05529 48.53876 ( -0.00002 0.00003 1.91267)
-0.05524 0.00061 0.00105 ( 0.00003 -0.00002 -0.00000)
48.53872 0.00104 0.00089 ( 1.91267 -0.00000 -0.00002)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.00001 -0.00066 0.58215
-0.00066 0.00001 0.00001
0.58215 0.00001 0.00001
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.87144 2.52649 2.67226 0.00000 0.00002 ( 0.21284 4.00000)
1.54402 4.43721 7.58140 2.66756 -0.00001 0.00001 ( 0.21284 4.00000)
0.00000 0.01990 10.10826 2.66971 -0.00005 -0.00002 ( 0.21277 4.00000)
0.00000 0.01995 5.05335 2.68535 -0.00001 -0.00003 ( 0.21277 4.00000)
0.00000 3.54577 2.52649 2.67223 -0.00003 -0.00000 ( 0.21284 4.00000)
0.00000 1.76288 7.58140 2.66755 0.00007 -0.00005 ( 0.21284 4.00000)
1.54402 2.69428 10.10826 2.66962 0.00007 0.00004 ( 0.21277 4.00000)
1.54402 2.69428 5.05335 2.68545 -0.00008 0.00002 ( 0.21277 4.00000)
1.54402 6.22009 2.52649 2.67219 0.00002 0.00000 ( 0.21284 4.00000)
1.54402 9.78586 7.58140 2.66761 -0.00002 -0.00001 ( 0.21284 4.00000)
0.00000 5.36860 10.10826 2.66962 0.00000 0.00008 ( 0.21277 4.00000)
0.00000 5.36860 5.05335 2.68550 -0.00004 -0.00003 ( 0.21277 4.00000)
0.00000 8.89442 2.52649 2.67224 0.00000 0.00006 ( 0.21284 4.00000)
0.00000 7.11153 7.58140 2.66760 -0.00001 0.00005 ( 0.21284 4.00000)
1.54402 8.04293 10.10826 2.66963 -0.00012 0.00001 ( 0.21277 4.00000)
1.54402 8.04293 5.05335 2.68535 -0.00005 -0.00002 ( 0.21277 4.00000)
4.63208 0.87144 2.52649 2.67218 0.00002 0.00003 ( 0.21284 4.00000)
4.63208 4.43721 7.58140 2.66754 -0.00004 -0.00004 ( 0.21284 4.00000)
3.08805 0.01990 10.10826 2.66961 0.00000 0.00003 ( 0.21277 4.00000)
3.08805 0.01995 5.05335 2.68544 0.00002 0.00001 ( 0.21277 4.00000)
3.08805 3.54577 2.52649 2.67214 0.00001 0.00003 ( 0.21284 4.00000)
3.08805 1.76288 7.58140 2.66752 -0.00004 -0.00007 ( 0.21284 4.00000)
4.63208 2.69428 10.10826 2.66963 -0.00003 0.00001 ( 0.21277 4.00000)
4.63208 2.69428 5.05335 2.68532 -0.00001 -0.00002 ( 0.21277 4.00000)
4.63208 6.22009 2.52649 2.67228 -0.00002 0.00002 ( 0.21284 4.00000)
4.63208 9.78586 7.58140 2.66759 0.00004 -0.00006 ( 0.21284 4.00000)
3.08805 5.36860 10.10826 2.66957 0.00001 0.00003 ( 0.21277 4.00000)
3.08805 5.36860 5.05335 2.68538 -0.00003 -0.00006 ( 0.21277 4.00000)
3.08805 8.89442 2.52649 2.67217 0.00003 0.00003 ( 0.21284 4.00000)
3.08805 7.11153 7.58140 2.66764 -0.00004 0.00000 ( 0.21284 4.00000)
4.63208 8.04293 10.10826 2.66962 -0.00005 0.00006 ( 0.21277 4.00000)
4.63208 8.04293 5.05335 2.68547 0.00008 0.00004 ( 0.21277 4.00000)
7.72012 0.87144 2.52649 2.67220 -0.00003 0.00005 ( 0.21284 4.00000)
7.72012 4.43721 7.58140 2.66750 0.00002 -0.00005 ( 0.21284 4.00000)
6.17610 0.01990 10.10826 2.66968 -0.00002 0.00001 ( 0.21277 4.00000)
6.17610 0.01995 5.05335 2.68539 -0.00002 -0.00000 ( 0.21277 4.00000)
6.17610 3.54577 2.52649 2.67221 0.00001 -0.00000 ( 0.21284 4.00000)
6.17610 1.76288 7.58140 2.66756 -0.00001 -0.00010 ( 0.21284 4.00000)
7.72012 2.69428 10.10826 2.66960 0.00005 0.00003 ( 0.21277 4.00000)
7.72012 2.69428 5.05335 2.68541 -0.00002 -0.00000 ( 0.21277 4.00000)
7.72012 6.22009 2.52649 2.67218 0.00002 0.00006 ( 0.21284 4.00000)
7.72012 9.78586 7.58140 2.66754 0.00002 -0.00001 ( 0.21284 4.00000)
6.17610 5.36860 10.10826 2.66961 0.00003 0.00005 ( 0.21277 4.00000)
6.17610 5.36860 5.05335 2.68551 -0.00004 -0.00004 ( 0.21277 4.00000)
6.17610 8.89442 2.52649 2.67224 0.00007 0.00004 ( 0.21284 4.00000)
6.17610 7.11153 7.58140 2.66756 -0.00005 0.00001 ( 0.21284 4.00000)
7.72012 8.04293 10.10826 2.66964 -0.00009 -0.00001 ( 0.21277 4.00000)
7.72012 8.04293 5.05335 2.68535 0.00000 -0.00004 ( 0.21277 4.00000)
10.80818 0.87144 2.52649 2.67218 0.00000 0.00005 ( 0.21284 4.00000)
10.80818 4.43721 7.58140 2.66751 -0.00008 0.00000 ( 0.21284 4.00000)
9.26415 0.01990 10.10826 2.66967 -0.00005 0.00004 ( 0.21277 4.00000)
9.26415 0.01995 5.05335 2.68542 -0.00002 0.00002 ( 0.21277 4.00000)
9.26415 3.54577 2.52649 2.67219 0.00001 0.00001 ( 0.21284 4.00000)
9.26415 1.76288 7.58140 2.66752 -0.00002 -0.00009 ( 0.21284 4.00000)
10.80818 2.69428 10.10826 2.66962 -0.00001 0.00004 ( 0.21277 4.00000)
10.80818 2.69428 5.05335 2.68530 -0.00003 -0.00002 ( 0.21277 4.00000)
10.80818 6.22009 2.52649 2.67223 -0.00003 0.00005 ( 0.21284 4.00000)
10.80818 9.78586 7.58140 2.66753 0.00004 -0.00002 ( 0.21284 4.00000)
9.26415 5.36860 10.10826 2.66963 -0.00003 0.00002 ( 0.21277 4.00000)
9.26415 5.36860 5.05335 2.68535 -0.00001 -0.00004 ( 0.21277 4.00000)
9.26415 8.89442 2.52649 2.67221 -0.00001 0.00005 ( 0.21284 4.00000)
9.26415 7.11153 7.58140 2.66763 -0.00003 -0.00002 ( 0.21284 4.00000)
10.80818 8.04293 10.10826 2.66962 -0.00002 0.00005 ( 0.21277 4.00000)
10.80818 8.04293 5.05335 2.68548 0.00002 0.00002 ( 0.21277 4.00000)
1.54402 0.90951 4.42749 -2.69988 0.00015 0.00001 ( -0.08972 4.00000)
1.54402 4.47528 9.48241 -2.68931 -0.00006 0.00007 ( -0.08972 4.00000)
0.00000 10.67932 1.89353 -2.64887 -0.00005 0.00007 ( -0.08955 4.00000)
0.00000 10.67932 6.94843 -2.65077 -0.00001 -0.00009 ( -0.08955 4.00000)
0.00000 3.58383 4.42749 -2.69980 -0.00004 -0.00005 ( -0.08972 4.00000)
0.00000 1.80094 9.48241 -2.68934 0.00004 -0.00005 ( -0.08972 4.00000)
1.54402 2.65634 1.89353 -2.64883 -0.00009 0.00001 ( -0.08955 4.00000)
1.54402 2.65634 6.94843 -2.65089 -0.00000 0.00007 ( -0.08955 4.00000)
1.54402 6.25816 4.42749 -2.69986 -0.00018 0.00005 ( -0.08972 4.00000)
1.54402 9.82393 9.48241 -2.68933 -0.00008 0.00002 ( -0.08972 4.00000)
0.00000 5.33067 1.89353 -2.64894 -0.00004 -0.00001 ( -0.08955 4.00000)
0.00000 5.33067 6.94843 -2.65083 -0.00000 -0.00003 ( -0.08955 4.00000)
0.00000 8.93248 4.42749 -2.69983 -0.00005 0.00004 ( -0.08972 4.00000)
0.00000 7.14959 9.48241 -2.68921 -0.00014 0.00011 ( -0.08972 4.00000)
1.54402 8.00499 1.89353 -2.64890 -0.00008 0.00009 ( -0.08955 4.00000)
1.54402 8.00499 6.94843 -2.65067 -0.00001 0.00003 ( -0.08955 4.00000)
4.63208 0.90951 4.42749 -2.69988 -0.00014 0.00028 ( -0.08972 4.00000)
4.63208 4.47528 9.48241 -2.68931 -0.00009 0.00007 ( -0.08972 4.00000)
3.08805 10.67932 1.89353 -2.64890 -0.00006 0.00010 ( -0.08955 4.00000)
3.08805 10.67932 6.94843 -2.65070 -0.00000 0.00009 ( -0.08955 4.00000)
3.08805 3.58383 4.42749 -2.69985 -0.00006 -0.00003 ( -0.08972 4.00000)
3.08805 1.80094 9.48241 -2.68939 -0.00007 0.00000 ( -0.08972 4.00000)
4.63208 2.65634 1.89353 -2.64893 -0.00011 -0.00001 ( -0.08955 4.00000)
4.63208 2.65634 6.94843 -2.65093 0.00012 -0.00012 ( -0.08955 4.00000)
4.63208 6.25816 4.42749 -2.69988 -0.00003 -0.00005 ( -0.08972 4.00000)
4.63208 9.82393 9.48241 -2.68935 0.00001 -0.00007 ( -0.08972 4.00000)
3.08805 5.33067 1.89353 -2.64894 -0.00009 -0.00000 ( -0.08955 4.00000)
3.08805 5.33067 6.94843 -2.65081 0.00001 0.00010 ( -0.08955 4.00000)
3.08805 8.93248 4.42749 -2.69986 0.00005 -0.00002 ( -0.08972 4.00000)
3.08805 7.14959 9.48241 -2.68937 -0.00013 0.00004 ( -0.08972 4.00000)
4.63208 8.00499 1.89353 -2.64884 -0.00014 -0.00001 ( -0.08955 4.00000)
4.63208 8.00499 6.94843 -2.65067 0.00006 -0.00007 ( -0.08955 4.00000)
7.72012 0.90951 4.42749 -2.70000 0.00013 -0.00001 ( -0.08972 4.00000)
7.72012 4.47528 9.48241 -2.68930 -0.00007 0.00002 ( -0.08972 4.00000)
6.17610 10.67932 1.89353 -2.64890 -0.00009 0.00010 ( -0.08955 4.00000)
6.17610 10.67932 6.94843 -2.65079 -0.00002 0.00002 ( -0.08955 4.00000)
6.17610 3.58383 4.42749 -2.69984 0.00004 -0.00007 ( -0.08972 4.00000)
6.17610 1.80094 9.48241 -2.68940 -0.00001 -0.00001 ( -0.08972 4.00000)
7.72012 2.65634 1.89353 -2.64886 -0.00002 -0.00004 ( -0.08955 4.00000)
7.72012 2.65634 6.94843 -2.65100 -0.00013 -0.00006 ( -0.08955 4.00000)
7.72012 6.25816 4.42749 -2.69985 -0.00020 0.00001 ( -0.08972 4.00000)
7.72012 9.82393 9.48241 -2.68942 0.00001 -0.00004 ( -0.08972 4.00000)
6.17610 5.33067 1.89353 -2.64892 -0.00002 0.00007 ( -0.08955 4.00000)
6.17610 5.33067 6.94843 -2.65082 -0.00003 0.00007 ( -0.08955 4.00000)
6.17610 8.93248 4.42749 -2.69985 0.00007 0.00006 ( -0.08972 4.00000)
6.17610 7.14959 9.48241 -2.68922 -0.00016 -0.00002 ( -0.08972 4.00000)
7.72012 8.00499 1.89353 -2.64890 0.00000 0.00007 ( -0.08955 4.00000)
7.72012 8.00499 6.94843 -2.65067 0.00003 -0.00010 ( -0.08955 4.00000)
10.80818 0.90951 4.42749 -2.69988 -0.00019 0.00008 ( -0.08972 4.00000)
10.80818 4.47528 9.48241 -2.68932 -0.00014 0.00009 ( -0.08972 4.00000)
9.26415 10.67932 1.89353 -2.64893 -0.00007 0.00005 ( -0.08955 4.00000)
9.26415 10.67932 6.94843 -2.65076 0.00000 -0.00002 ( -0.08955 4.00000)
9.26415 3.58383 4.42749 -2.69986 -0.00012 0.00014 ( -0.08972 4.00000)
9.26415 1.80094 9.48241 -2.68931 0.00006 0.00003 ( -0.08972 4.00000)
10.80818 2.65634 1.89353 -2.64887 -0.00010 0.00007 ( -0.08955 4.00000)
10.80818 2.65634 6.94843 -2.65087 -0.00008 -0.00005 ( -0.08955 4.00000)
10.80818 6.25816 4.42749 -2.69995 -0.00004 -0.00023 ( -0.08972 4.00000)
10.80818 9.82393 9.48241 -2.68937 0.00001 -0.00013 ( -0.08972 4.00000)
9.26415 5.33067 1.89353 -2.64891 -0.00005 0.00002 ( -0.08955 4.00000)
9.26415 5.33067 6.94843 -2.65091 -0.00000 -0.00005 ( -0.08955 4.00000)
9.26415 8.93248 4.42749 -2.69983 0.00003 0.00008 ( -0.08972 4.00000)
9.26415 7.14959 9.48241 -2.68932 -0.00009 0.00002 ( -0.08972 4.00000)
10.80818 8.00499 1.89353 -2.64886 -0.00007 0.00003 ( -0.08955 4.00000)
10.80818 8.00499 6.94843 -2.65064 -0.00014 0.00002 ( -0.08955 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.09459 -0.00340 0.00117
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 4.7690: real time 4.7741
HAMIL1: cpu time 12.5909: real time 12.6010
LRDIAG: cpu time 5.9166: real time 5.9194
LRDIIS: cpu time 31.4475: real time 31.4823
LRDIAG: cpu time 8.3927: real time 8.3982
--------------------------------------------
LOOP: cpu time 63.1170: real time 63.1753
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 = -22.48612537
---------------------------------------------------
free energy TOTEN = -22.48612537 eV
energy without entropy = -22.48612537
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 6.1057: real time 6.1274
HAMIL1: cpu time 13.6607: real time 13.7099
LRDIAG: cpu time 6.3766: real time 6.3999
LRDIIS: cpu time 33.3038: real time 33.4382
LRDIAG: cpu time 9.4663: real time 9.4945
MIXING: cpu time 0.0880: real time 0.0885
--------------------------------------------
LOOP: cpu time 74.2595: real time 74.5332
Broyden mixing:
rms(total) = 0.69611E+00 rms(broyden)= 0.69581E+00
rms(prec ) = 0.82043E+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 = -23.07126903
---------------------------------------------------
free energy TOTEN = -23.07126903 eV
energy without entropy = -23.07126903
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 6.1775: real time 6.2016
HAMIL1: cpu time 14.1563: real time 14.2158
LRDIAG: cpu time 6.2897: real time 6.3149
LRDIIS: cpu time 33.6999: real time 33.8298
LRDIAG: cpu time 5.8714: real time 5.8894
MIXING: cpu time 0.0968: real time 0.0974
--------------------------------------------
LOOP: cpu time 71.5363: real time 71.8117
Broyden mixing:
rms(total) = 0.41089E+00 rms(broyden)= 0.41087E+00
rms(prec ) = 0.47810E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3574
2.3574
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43873051
-V(xc)+E(xc) XCENC = 0.25276815
PAW double counting = 1.95398085 -1.95182191
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.23596830
---------------------------------------------------
free energy TOTEN = -22.41977172 eV
energy without entropy = -22.41977172
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 4.9301: real time 4.9470
HAMIL1: cpu time 15.0498: real time 15.1324
LRDIAG: cpu time 6.1556: real time 6.1773
LRDIIS: cpu time 29.0730: real time 29.1142
LRDIAG: cpu time 5.5003: real time 5.5037
MIXING: cpu time 0.0566: real time 0.0566
--------------------------------------------
LOOP: cpu time 65.6247: real time 65.7946
Broyden mixing:
rms(total) = 0.64190E-01 rms(broyden)= 0.64184E-01
rms(prec ) = 0.72915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2118
2.0407 2.3829
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.32875992
-V(xc)+E(xc) XCENC = 1.41620425
PAW double counting = 10.46154767 -10.44823051
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.42971938
---------------------------------------------------
free energy TOTEN = -22.32895789 eV
energy without entropy = -22.32895789
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 4.0677: real time 4.0735
HAMIL1: cpu time 12.9109: real time 12.9280
LRDIAG: cpu time 5.8105: real time 5.8180
LRDIIS: cpu time 28.7760: real time 28.8259
LRDIAG: cpu time 5.4501: real time 5.4569
MIXING: cpu time 0.0754: real time 0.0757
--------------------------------------------
LOOP: cpu time 61.9358: real time 62.0301
Broyden mixing:
rms(total) = 0.80191E-02 rms(broyden)= 0.80174E-02
rms(prec ) = 0.87816E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0108
1.4659 2.4654 2.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40694420
-V(xc)+E(xc) XCENC = 1.54811237
PAW double counting = 10.39624098 -10.38076185
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52132622
---------------------------------------------------
free energy TOTEN = -22.36467892 eV
energy without entropy = -22.36467892
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 3.5459: real time 3.5525
HAMIL1: cpu time 12.4237: real time 12.4435
LRDIAG: cpu time 5.8376: real time 5.8456
LRDIIS: cpu time 30.1340: real time 30.1818
LRDIAG: cpu time 5.4823: real time 5.4860
MIXING: cpu time 0.0652: real time 0.0655
--------------------------------------------
LOOP: cpu time 62.5867: real time 62.6764
Broyden mixing:
rms(total) = 0.37081E-02 rms(broyden)= 0.37075E-02
rms(prec ) = 0.39875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0403
1.0412 1.8281 2.7451 2.5467
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41904117
-V(xc)+E(xc) XCENC = 1.56216940
PAW double counting = 10.18792414 -10.17247809
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52849015
---------------------------------------------------
free energy TOTEN = -22.36991587 eV
energy without entropy = -22.36991587
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 3.3369: real time 3.3417
HAMIL1: cpu time 12.7464: real time 12.7564
LRDIAG: cpu time 5.7967: real time 5.8033
LRDIIS: cpu time 29.4356: real time 29.4774
LRDIAG: cpu time 5.4691: real time 5.4715
MIXING: cpu time 0.0504: real time 0.0505
--------------------------------------------
LOOP: cpu time 61.6726: real time 61.7417
Broyden mixing:
rms(total) = 0.71436E-03 rms(broyden)= 0.71409E-03
rms(prec ) = 0.88773E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8854
2.7685 2.4010 2.0139 0.9773 1.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42213473
-V(xc)+E(xc) XCENC = 1.56788711
PAW double counting = 10.00977329 -9.99441347
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53407013
---------------------------------------------------
free energy TOTEN = -22.37295793 eV
energy without entropy = -22.37295793
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 3.9712: real time 3.9784
HAMIL1: cpu time 12.0506: real time 12.0677
LRDIAG: cpu time 5.7849: real time 5.7929
LRDIIS: cpu time 30.4009: real time 30.4504
LRDIAG: cpu time 5.8832: real time 5.8879
MIXING: cpu time 0.0515: real time 0.0517
--------------------------------------------
LOOP: cpu time 63.0091: real time 63.0976
Broyden mixing:
rms(total) = 0.25892E-03 rms(broyden)= 0.25881E-03
rms(prec ) = 0.30664E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7635
2.8749 2.4498 1.9441 1.4144 0.9488 0.9488
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42553155
-V(xc)+E(xc) XCENC = 1.56945775
PAW double counting = 10.01447640 -9.99911780
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53246702
---------------------------------------------------
free energy TOTEN = -22.37318222 eV
energy without entropy = -22.37318222
----------------------------------------- Iteration 2( 9) ---------------------------------------
POT+DIJ: cpu time 4.2336: real time 4.2393
HAMIL1: cpu time 12.5991: real time 12.6118
LRDIAG: cpu time 5.7467: real time 5.7529
LRDIIS: cpu time 30.6699: real time 30.7085
LRDIAG: cpu time 5.4071: real time 5.4099
MIXING: cpu time 0.0303: real time 0.0303
--------------------------------------------
LOOP: cpu time 63.5509: real time 63.6214
Broyden mixing:
rms(total) = 0.87413E-04 rms(broyden)= 0.87394E-04
rms(prec ) = 0.94767E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7953
2.8511 2.4451 2.1520 1.8195 1.3112 1.0540 0.9341
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42497037
-V(xc)+E(xc) XCENC = 1.56941599
PAW double counting = 10.00908589 -9.99372473
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53308734
---------------------------------------------------
free energy TOTEN = -22.37328057 eV
energy without entropy = -22.37328057
----------------------------------------- Iteration 2( 10) ---------------------------------------
POT+DIJ: cpu time 4.9937: real time 4.9998
HAMIL1: cpu time 12.2479: real time 12.2613
LRDIAG: cpu time 5.9309: real time 5.9370
LRDIIS: cpu time 33.1198: real time 33.1595
LRDIAG: cpu time 5.5542: real time 5.5580
MIXING: cpu time 0.0741: real time 0.0741
--------------------------------------------
LOOP: cpu time 66.8239: real time 66.8981
Broyden mixing:
rms(total) = 0.27730E-04 rms(broyden)= 0.27727E-04
rms(prec ) = 0.32603E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7518
2.9121 2.4790 2.3432 1.9834 1.1774 1.1774 0.9708 0.9708
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42497407
-V(xc)+E(xc) XCENC = 1.56941598
PAW double counting = 10.01185639 -9.99649149
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53309651
---------------------------------------------------
free energy TOTEN = -22.37328971 eV
energy without entropy = -22.37328971
----------------------------------------- Iteration 2( 11) ---------------------------------------
POT+DIJ: cpu time 5.3170: real time 5.3295
HAMIL1: cpu time 13.0190: real time 13.0369
LRDIAG: cpu time 6.0651: real time 6.0731
LRDIIS: cpu time 34.2286: real time 34.2762
LRDIAG: cpu time 5.6726: real time 5.6731
MIXING: cpu time 0.0902: real time 0.0904
--------------------------------------------
LOOP: cpu time 69.7675: real time 69.8538
Broyden mixing:
rms(total) = 0.11242E-04 rms(broyden)= 0.11239E-04
rms(prec ) = 0.13243E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7274
2.8906 2.5984 2.4459 1.9426 1.6088 1.1023 1.1023 0.9278 0.9278
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42492904
-V(xc)+E(xc) XCENC = 1.56942080
PAW double counting = 10.01228577 -9.99691963
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53315629
---------------------------------------------------
free energy TOTEN = -22.37329839 eV
energy without entropy = -22.37329839
----------------------------------------- Iteration 2( 12) ---------------------------------------
POT+DIJ: cpu time 4.2493: real time 4.2559
HAMIL1: cpu time 12.3763: real time 12.3872
LRDIAG: cpu time 6.5583: real time 6.5607
LRDIIS: cpu time 36.3323: real time 36.3764
LRDIAG: cpu time 6.2873: real time 6.2868
MIXING: cpu time 0.0547: real time 0.0548
--------------------------------------------
LOOP: cpu time 71.6753: real time 71.7382
Broyden mixing:
rms(total) = 0.33171E-05 rms(broyden)= 0.33160E-05
rms(prec ) = 0.37852E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7009
2.9196 2.6494 2.4391 2.0575 1.8147 1.2952 1.0754 0.9855 0.8862 0.8862
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42493771
-V(xc)+E(xc) XCENC = 1.56942001
PAW double counting = 10.01252842 -9.99716232
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53314653
---------------------------------------------------
free energy TOTEN = -22.37329812 eV
energy without entropy = -22.37329812
----------------------------------------- Iteration 2( 13) ---------------------------------------
POT+DIJ: cpu time 5.0202: real time 5.0237
HAMIL1: cpu time 12.5885: real time 12.6011
LRDIAG: cpu time 6.2141: real time 6.2178
LRDIIS: cpu time 37.3399: real time 37.3763
LRDIAG: cpu time 5.5710: real time 5.5708
MIXING: cpu time 0.0637: real time 0.0638
--------------------------------------------
LOOP: cpu time 72.9117: real time 72.9667
Broyden mixing:
rms(total) = 0.20567E-05 rms(broyden)= 0.20563E-05
rms(prec ) = 0.25186E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6627
2.9307 2.6939 2.4407 2.1481 1.8984 1.2534 1.2534 0.9897 0.9897 0.9415
0.7496
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42493775
-V(xc)+E(xc) XCENC = 1.56942070
PAW double counting = 10.01260584 -9.99723974
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53314769
---------------------------------------------------
free energy TOTEN = -22.37329863 eV
energy without entropy = -22.37329863
----------------------------------------- Iteration 2( 14) ---------------------------------------
POT+DIJ: cpu time 4.7793: real time 4.7825
HAMIL1: cpu time 13.1271: real time 13.1379
LRDIAG: cpu time 6.0406: real time 6.0425
LRDIIS: cpu time 38.0965: real time 38.1272
LRDIAG: cpu time 6.1773: real time 6.1784
MIXING: cpu time 0.0614: real time 0.0614
--------------------------------------------
LOOP: cpu time 73.2214: real time 73.2713
Broyden mixing:
rms(total) = 0.59177E-06 rms(broyden)= 0.59134E-06
rms(prec ) = 0.65036E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5988
2.9316 2.6995 2.4302 2.1988 1.8998 1.2815 1.2815 1.0177 1.0177 0.9438
0.7906 0.6925
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42494030
-V(xc)+E(xc) XCENC = 1.56942118
PAW double counting = 10.01261309 -9.99724703
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53314547
---------------------------------------------------
free energy TOTEN = -22.37329853 eV
energy without entropy = -22.37329853
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.001 44.348 0.057
dielectric tensor component 2 : 0.000 7.007 0.008
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0329: real time 0.0329
FORNL : cpu time 15.6774: real time 15.6752
STRESS: cpu time 25.2026: real time 25.2255
FORCOR: cpu time 0.0668: real time 0.0669
OFIELD: cpu time 0.0084: real time 0.0083
FORLOC: cpu time 0.0320: real time 0.0322
FORNL : cpu time 15.7052: real time 15.7088
STRESS: cpu time 25.3996: real time 25.4178
FORCOR: cpu time 0.0702: real time 0.0702
OFIELD: cpu time 0.0177: real time 0.0176
FORNLD: cpu time 871.9032: real time 872.8737
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
-0.06358 0.00053 -0.00007 ( 0.00399 0.00000 0.00000)
0.00054 -0.17347 48.48021 ( 0.00000 0.00451 1.91136)
-0.00005 48.48022 0.12080 ( 0.00000 1.91136 0.00059)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
-0.00076 0.00001 -0.00000
0.00001 -0.00208 0.58145
-0.00000 0.58145 0.00145
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.87144 2.52649 -0.00004 2.66803 0.00955 ( 0.21284 4.00000)
1.54402 4.43721 7.58140 -0.00001 2.67257 0.00960 ( 0.21284 4.00000)
0.00000 0.01990 10.10826 0.00001 2.68587 -0.00760 ( 0.21277 4.00000)
0.00000 0.01995 5.05335 -0.00002 2.67015 -0.00820 ( 0.21277 4.00000)
0.00000 3.54577 2.52649 0.00000 2.66797 0.00951 ( 0.21284 4.00000)
0.00000 1.76288 7.58140 0.00000 2.67265 0.00954 ( 0.21284 4.00000)
1.54402 2.69428 10.10826 -0.00005 2.68595 -0.00762 ( 0.21277 4.00000)
1.54402 2.69428 5.05335 0.00002 2.67021 -0.00816 ( 0.21277 4.00000)
1.54402 6.22009 2.52649 -0.00006 2.66799 0.00951 ( 0.21284 4.00000)
1.54402 9.78586 7.58140 0.00001 2.67275 0.00955 ( 0.21284 4.00000)
0.00000 5.36860 10.10826 -0.00000 2.68602 -0.00778 ( 0.21277 4.00000)
0.00000 5.36860 5.05335 -0.00006 2.67018 -0.00818 ( 0.21277 4.00000)
0.00000 8.89442 2.52649 -0.00001 2.66805 0.00953 ( 0.21284 4.00000)
0.00000 7.11153 7.58140 -0.00000 2.67264 0.00964 ( 0.21284 4.00000)
1.54402 8.04293 10.10826 -0.00002 2.68588 -0.00771 ( 0.21277 4.00000)
1.54402 8.04293 5.05335 -0.00002 2.67022 -0.00827 ( 0.21277 4.00000)
4.63208 0.87144 2.52649 -0.00002 2.66804 0.00954 ( 0.21284 4.00000)
4.63208 4.43721 7.58140 0.00001 2.67258 0.00959 ( 0.21284 4.00000)
3.08805 0.01990 10.10826 0.00002 2.68587 -0.00759 ( 0.21277 4.00000)
3.08805 0.01995 5.05335 -0.00003 2.67017 -0.00813 ( 0.21277 4.00000)
3.08805 3.54577 2.52649 -0.00001 2.66795 0.00954 ( 0.21284 4.00000)
3.08805 1.76288 7.58140 0.00001 2.67261 0.00951 ( 0.21284 4.00000)
4.63208 2.69428 10.10826 -0.00006 2.68592 -0.00763 ( 0.21277 4.00000)
4.63208 2.69428 5.05335 -0.00002 2.67019 -0.00812 ( 0.21277 4.00000)
4.63208 6.22009 2.52649 0.00006 2.66803 0.00946 ( 0.21284 4.00000)
4.63208 9.78586 7.58140 -0.00000 2.67272 0.00955 ( 0.21284 4.00000)
3.08805 5.36860 10.10826 -0.00002 2.68603 -0.00775 ( 0.21277 4.00000)
3.08805 5.36860 5.05335 -0.00001 2.67021 -0.00817 ( 0.21277 4.00000)
3.08805 8.89442 2.52649 -0.00002 2.66800 0.00954 ( 0.21284 4.00000)
3.08805 7.11153 7.58140 0.00003 2.67262 0.00966 ( 0.21284 4.00000)
4.63208 8.04293 10.10826 0.00001 2.68590 -0.00771 ( 0.21277 4.00000)
4.63208 8.04293 5.05335 -0.00001 2.67021 -0.00817 ( 0.21277 4.00000)
7.72012 0.87144 2.52649 0.00005 2.66798 0.00953 ( 0.21284 4.00000)
7.72012 4.43721 7.58140 -0.00008 2.67257 0.00959 ( 0.21284 4.00000)
6.17610 0.01990 10.10826 0.00004 2.68585 -0.00757 ( 0.21277 4.00000)
6.17610 0.01995 5.05335 0.00004 2.67015 -0.00814 ( 0.21277 4.00000)
6.17610 3.54577 2.52649 0.00001 2.66797 0.00951 ( 0.21284 4.00000)
6.17610 1.76288 7.58140 -0.00002 2.67260 0.00946 ( 0.21284 4.00000)
7.72012 2.69428 10.10826 -0.00001 2.68595 -0.00760 ( 0.21277 4.00000)
7.72012 2.69428 5.05335 -0.00001 2.67017 -0.00818 ( 0.21277 4.00000)
7.72012 6.22009 2.52649 0.00000 2.66800 0.00945 ( 0.21284 4.00000)
7.72012 9.78586 7.58140 -0.00004 2.67270 0.00955 ( 0.21284 4.00000)
6.17610 5.36860 10.10826 -0.00001 2.68600 -0.00771 ( 0.21277 4.00000)
6.17610 5.36860 5.05335 0.00001 2.67018 -0.00815 ( 0.21277 4.00000)
6.17610 8.89442 2.52649 -0.00001 2.66801 0.00954 ( 0.21284 4.00000)
6.17610 7.11153 7.58140 0.00002 2.67258 0.00959 ( 0.21284 4.00000)
7.72012 8.04293 10.10826 0.00005 2.68594 -0.00767 ( 0.21277 4.00000)
7.72012 8.04293 5.05335 0.00001 2.67023 -0.00820 ( 0.21277 4.00000)
10.80818 0.87144 2.52649 -0.00005 2.66803 0.00953 ( 0.21284 4.00000)
10.80818 4.43721 7.58140 0.00002 2.67255 0.00961 ( 0.21284 4.00000)
9.26415 0.01990 10.10826 -0.00003 2.68589 -0.00750 ( 0.21277 4.00000)
9.26415 0.01995 5.05335 0.00002 2.67018 -0.00816 ( 0.21277 4.00000)
9.26415 3.54577 2.52649 0.00002 2.66797 0.00944 ( 0.21284 4.00000)
9.26415 1.76288 7.58140 -0.00004 2.67262 0.00955 ( 0.21284 4.00000)
10.80818 2.69428 10.10826 0.00001 2.68595 -0.00761 ( 0.21277 4.00000)
10.80818 2.69428 5.05335 0.00004 2.67019 -0.00817 ( 0.21277 4.00000)
10.80818 6.22009 2.52649 0.00003 2.66801 0.00948 ( 0.21284 4.00000)
10.80818 9.78586 7.58140 -0.00002 2.67272 0.00957 ( 0.21284 4.00000)
9.26415 5.36860 10.10826 -0.00000 2.68604 -0.00772 ( 0.21277 4.00000)
9.26415 5.36860 5.05335 0.00002 2.67022 -0.00818 ( 0.21277 4.00000)
9.26415 8.89442 2.52649 -0.00001 2.66804 0.00954 ( 0.21284 4.00000)
9.26415 7.11153 7.58140 -0.00003 2.67266 0.00967 ( 0.21284 4.00000)
10.80818 8.04293 10.10826 -0.00000 2.68592 -0.00767 ( 0.21277 4.00000)
10.80818 8.04293 5.05335 -0.00003 2.67023 -0.00823 ( 0.21277 4.00000)
1.54402 0.90951 4.42749 -0.00007 -2.68914 0.00389 ( -0.08972 4.00000)
1.54402 4.47528 9.48241 -0.00003 -2.69984 0.00389 ( -0.08972 4.00000)
0.00000 10.67932 1.89353 0.00001 -2.65042 -0.00569 ( -0.08955 4.00000)
0.00000 10.67932 6.94843 0.00004 -2.64869 -0.00531 ( -0.08955 4.00000)
0.00000 3.58383 4.42749 -0.00011 -2.68905 0.00394 ( -0.08972 4.00000)
0.00000 1.80094 9.48241 -0.00013 -2.69962 0.00406 ( -0.08972 4.00000)
1.54402 2.65634 1.89353 -0.00013 -2.65033 -0.00576 ( -0.08955 4.00000)
1.54402 2.65634 6.94843 -0.00012 -2.64862 -0.00540 ( -0.08955 4.00000)
1.54402 6.25816 4.42749 0.00001 -2.68907 0.00416 ( -0.08972 4.00000)
1.54402 9.82393 9.48241 -0.00005 -2.69970 0.00416 ( -0.08972 4.00000)
0.00000 5.33067 1.89353 -0.00003 -2.65047 -0.00584 ( -0.08955 4.00000)
0.00000 5.33067 6.94843 -0.00007 -2.64882 -0.00526 ( -0.08955 4.00000)
0.00000 8.93248 4.42749 -0.00014 -2.68919 0.00395 ( -0.08972 4.00000)
0.00000 7.14959 9.48241 -0.00001 -2.69970 0.00404 ( -0.08972 4.00000)
1.54402 8.00499 1.89353 -0.00010 -2.65044 -0.00587 ( -0.08955 4.00000)
1.54402 8.00499 6.94843 -0.00002 -2.64872 -0.00527 ( -0.08955 4.00000)
4.63208 0.90951 4.42749 -0.00004 -2.68903 0.00390 ( -0.08972 4.00000)
4.63208 4.47528 9.48241 -0.00006 -2.69981 0.00392 ( -0.08972 4.00000)
3.08805 10.67932 1.89353 -0.00005 -2.65032 -0.00575 ( -0.08955 4.00000)
3.08805 10.67932 6.94843 0.00003 -2.64862 -0.00535 ( -0.08955 4.00000)
3.08805 3.58383 4.42749 -0.00008 -2.68904 0.00398 ( -0.08972 4.00000)
3.08805 1.80094 9.48241 -0.00010 -2.69978 0.00400 ( -0.08972 4.00000)
4.63208 2.65634 1.89353 -0.00014 -2.65049 -0.00593 ( -0.08955 4.00000)
4.63208 2.65634 6.94843 -0.00002 -2.64876 -0.00540 ( -0.08955 4.00000)
4.63208 6.25816 4.42749 0.00003 -2.68912 0.00412 ( -0.08972 4.00000)
4.63208 9.82393 9.48241 -0.00019 -2.69977 0.00406 ( -0.08972 4.00000)
3.08805 5.33067 1.89353 0.00002 -2.65050 -0.00593 ( -0.08955 4.00000)
3.08805 5.33067 6.94843 0.00011 -2.64881 -0.00516 ( -0.08955 4.00000)
3.08805 8.93248 4.42749 -0.00009 -2.68918 0.00396 ( -0.08972 4.00000)
3.08805 7.14959 9.48241 -0.00015 -2.69977 0.00410 ( -0.08972 4.00000)
4.63208 8.00499 1.89353 0.00004 -2.65043 -0.00594 ( -0.08955 4.00000)
4.63208 8.00499 6.94843 -0.00003 -2.64871 -0.00525 ( -0.08955 4.00000)
7.72012 0.90951 4.42749 -0.00007 -2.68911 0.00385 ( -0.08972 4.00000)
7.72012 4.47528 9.48241 -0.00002 -2.69980 0.00384 ( -0.08972 4.00000)
6.17610 10.67932 1.89353 0.00001 -2.65043 -0.00578 ( -0.08955 4.00000)
6.17610 10.67932 6.94843 0.00004 -2.64874 -0.00528 ( -0.08955 4.00000)
6.17610 3.58383 4.42749 0.00005 -2.68904 0.00399 ( -0.08972 4.00000)
6.17610 1.80094 9.48241 -0.00013 -2.69968 0.00406 ( -0.08972 4.00000)
7.72012 2.65634 1.89353 -0.00007 -2.65041 -0.00579 ( -0.08955 4.00000)
7.72012 2.65634 6.94843 -0.00004 -2.64879 -0.00536 ( -0.08955 4.00000)
7.72012 6.25816 4.42749 -0.00002 -2.68911 0.00409 ( -0.08972 4.00000)
7.72012 9.82393 9.48241 -0.00004 -2.69970 0.00415 ( -0.08972 4.00000)
6.17610 5.33067 1.89353 -0.00005 -2.65046 -0.00600 ( -0.08955 4.00000)
6.17610 5.33067 6.94843 0.00002 -2.64893 -0.00518 ( -0.08955 4.00000)
6.17610 8.93248 4.42749 -0.00012 -2.68915 0.00391 ( -0.08972 4.00000)
6.17610 7.14959 9.48241 -0.00009 -2.69972 0.00406 ( -0.08972 4.00000)
7.72012 8.00499 1.89353 -0.00001 -2.65048 -0.00588 ( -0.08955 4.00000)
7.72012 8.00499 6.94843 -0.00003 -2.64884 -0.00533 ( -0.08955 4.00000)
10.80818 0.90951 4.42749 -0.00003 -2.68911 0.00388 ( -0.08972 4.00000)
10.80818 4.47528 9.48241 0.00002 -2.69978 0.00391 ( -0.08972 4.00000)
9.26415 10.67932 1.89353 -0.00013 -2.65041 -0.00572 ( -0.08955 4.00000)
9.26415 10.67932 6.94843 -0.00005 -2.64867 -0.00537 ( -0.08955 4.00000)
9.26415 3.58383 4.42749 0.00000 -2.68905 0.00386 ( -0.08972 4.00000)
9.26415 1.80094 9.48241 -0.00015 -2.69968 0.00416 ( -0.08972 4.00000)
10.80818 2.65634 1.89353 -0.00008 -2.65048 -0.00582 ( -0.08955 4.00000)
10.80818 2.65634 6.94843 -0.00003 -2.64872 -0.00535 ( -0.08955 4.00000)
10.80818 6.25816 4.42749 0.00003 -2.68914 0.00408 ( -0.08972 4.00000)
10.80818 9.82393 9.48241 -0.00008 -2.69972 0.00413 ( -0.08972 4.00000)
9.26415 5.33067 1.89353 -0.00001 -2.65054 -0.00608 ( -0.08955 4.00000)
9.26415 5.33067 6.94843 -0.00000 -2.64887 -0.00530 ( -0.08955 4.00000)
9.26415 8.93248 4.42749 -0.00000 -2.68922 0.00394 ( -0.08972 4.00000)
9.26415 7.14959 9.48241 -0.00010 -2.69963 0.00410 ( -0.08972 4.00000)
10.80818 8.00499 1.89353 -0.00003 -2.65041 -0.00590 ( -0.08955 4.00000)
10.80818 8.00499 6.94843 -0.00008 -2.64872 -0.00526 ( -0.08955 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00331 0.13969 0.00188
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 4.6769: real time 4.6863
HAMIL1: cpu time 13.9256: real time 13.9308
LRDIAG: cpu time 5.7812: real time 5.7837
LRDIIS: cpu time 31.6155: real time 31.6493
LRDIAG: cpu time 8.2762: real time 8.2841
--------------------------------------------
LOOP: cpu time 64.2758: real time 64.3347
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 = -23.43541928
---------------------------------------------------
free energy TOTEN = -23.43541928 eV
energy without entropy = -23.43541928
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 5.5498: real time 5.5563
HAMIL1: cpu time 12.3543: real time 12.3668
LRDIAG: cpu time 6.5891: real time 6.5961
LRDIIS: cpu time 28.0070: real time 28.0383
LRDIAG: cpu time 8.7074: real time 8.7124
MIXING: cpu time 0.0960: real time 0.0961
--------------------------------------------
LOOP: cpu time 66.6978: real time 66.7615
Broyden mixing:
rms(total) = 0.70101E+00 rms(broyden)= 0.70061E+00
rms(prec ) = 0.82288E+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 = -24.15545616
---------------------------------------------------
free energy TOTEN = -24.15545616 eV
energy without entropy = -24.15545616
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 4.6508: real time 4.6541
HAMIL1: cpu time 12.3444: real time 12.3559
LRDIAG: cpu time 6.9980: real time 7.0012
LRDIIS: cpu time 28.0009: real time 28.0380
LRDIAG: cpu time 5.9683: real time 5.9695
MIXING: cpu time 0.0859: real time 0.0861
--------------------------------------------
LOOP: cpu time 63.3223: real time 63.3812
Broyden mixing:
rms(total) = 0.41499E+00 rms(broyden)= 0.41496E+00
rms(prec ) = 0.48124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3723
2.3723
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43542950
-V(xc)+E(xc) XCENC = 0.25530752
PAW double counting = 1.95255908 -1.95018238
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.35481163
---------------------------------------------------
free energy TOTEN = -23.53255691 eV
energy without entropy = -23.53255691
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 5.2104: real time 5.2148
HAMIL1: cpu time 12.3451: real time 12.3544
LRDIAG: cpu time 5.7594: real time 5.7624
LRDIIS: cpu time 28.6325: real time 28.6693
LRDIAG: cpu time 5.4833: real time 5.4845
MIXING: cpu time 0.0671: real time 0.0673
--------------------------------------------
LOOP: cpu time 62.5151: real time 62.5713
Broyden mixing:
rms(total) = 0.62736E-01 rms(broyden)= 0.62731E-01
rms(prec ) = 0.71385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1965
1.9969 2.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33803171
-V(xc)+E(xc) XCENC = 1.44287302
PAW double counting = 10.67182990 -10.65718471
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.57009967
---------------------------------------------------
free energy TOTEN = -23.45061317 eV
energy without entropy = -23.45061317
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 4.5287: real time 4.5331
HAMIL1: cpu time 12.3592: real time 12.3708
LRDIAG: cpu time 6.1032: real time 6.1044
LRDIIS: cpu time 29.1831: real time 29.2146
LRDIAG: cpu time 5.5179: real time 5.5203
MIXING: cpu time 0.0816: real time 0.0817
--------------------------------------------
LOOP: cpu time 62.7274: real time 62.7815
Broyden mixing:
rms(total) = 0.92206E-02 rms(broyden)= 0.92185E-02
rms(prec ) = 0.10219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0010
1.4472 2.4404 2.1154
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41349185
-V(xc)+E(xc) XCENC = 1.56862786
PAW double counting = 10.74211092 -10.72534047
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65535558
---------------------------------------------------
free energy TOTEN = -23.48344912 eV
energy without entropy = -23.48344912
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 5.3715: real time 5.3754
HAMIL1: cpu time 12.9139: real time 12.9233
LRDIAG: cpu time 5.8842: real time 5.8896
LRDIIS: cpu time 29.5101: real time 29.5437
LRDIAG: cpu time 5.4845: real time 5.4880
MIXING: cpu time 0.0789: real time 0.0791
--------------------------------------------
LOOP: cpu time 64.1495: real time 64.2076
Broyden mixing:
rms(total) = 0.37676E-02 rms(broyden)= 0.37667E-02
rms(prec ) = 0.40950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8902
0.9823 2.4461 2.4461 1.6862
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42356073
-V(xc)+E(xc) XCENC = 1.58269234
PAW double counting = 10.53518134 -10.51842346
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.66480756
---------------------------------------------------
free energy TOTEN = -23.48891809 eV
energy without entropy = -23.48891809
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 4.4877: real time 4.4914
HAMIL1: cpu time 12.0369: real time 12.0461
LRDIAG: cpu time 5.9131: real time 5.9172
LRDIIS: cpu time 30.1315: real time 30.1627
LRDIAG: cpu time 5.9259: real time 5.9295
MIXING: cpu time 0.0425: real time 0.0425
--------------------------------------------
LOOP: cpu time 63.7654: real time 63.8212
Broyden mixing:
rms(total) = 0.13331E-02 rms(broyden)= 0.13330E-02
rms(prec ) = 0.15322E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8893
2.7809 2.4178 1.9799 0.9702 1.2978
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42666237
-V(xc)+E(xc) XCENC = 1.58729664
PAW double counting = 10.41416982 -10.39747138
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.66848436
---------------------------------------------------
free energy TOTEN = -23.49115165 eV
energy without entropy = -23.49115165
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 4.9001: real time 4.9046
HAMIL1: cpu time 13.1468: real time 13.1586
LRDIAG: cpu time 5.8087: real time 5.8114
LRDIIS: cpu time 30.2481: real time 30.2905
LRDIAG: cpu time 5.4428: real time 5.4480
MIXING: cpu time 0.0612: real time 0.0613
--------------------------------------------
LOOP: cpu time 64.5076: real time 64.5774
Broyden mixing:
rms(total) = 0.18932E-03 rms(broyden)= 0.18915E-03
rms(prec ) = 0.21651E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7863
2.8689 2.4542 1.9280 1.3906 1.0382 1.0382
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43106700
-V(xc)+E(xc) XCENC = 1.59068896
PAW double counting = 10.36554369 -10.34887305
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.66857959
---------------------------------------------------
free energy TOTEN = -23.49228698 eV
energy without entropy = -23.49228698
----------------------------------------- Iteration 3( 9) ---------------------------------------
POT+DIJ: cpu time 4.6340: real time 4.6396
HAMIL1: cpu time 12.5047: real time 12.5148
LRDIAG: cpu time 5.8155: real time 5.8227
LRDIIS: cpu time 31.4509: real time 31.5092
LRDIAG: cpu time 5.6864: real time 5.6897
MIXING: cpu time 0.0522: real time 0.0522
--------------------------------------------
LOOP: cpu time 64.9923: real time 65.0817
Broyden mixing:
rms(total) = 0.95348E-04 rms(broyden)= 0.95329E-04
rms(prec ) = 0.10356E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8048
2.8522 2.3930 2.2353 1.8492 1.2801 1.0771 0.9469
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43073885
-V(xc)+E(xc) XCENC = 1.59068369
PAW double counting = 10.36156502 -10.34489253
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.66898685
---------------------------------------------------
free energy TOTEN = -23.49236952 eV
energy without entropy = -23.49236952
----------------------------------------- Iteration 3( 10) ---------------------------------------
POT+DIJ: cpu time 4.5303: real time 4.5375
HAMIL1: cpu time 12.4386: real time 12.4594
LRDIAG: cpu time 5.5297: real time 5.5370
LRDIIS: cpu time 32.3995: real time 32.4569
LRDIAG: cpu time 5.4356: real time 5.4398
MIXING: cpu time 0.0557: real time 0.0557
--------------------------------------------
LOOP: cpu time 65.3035: real time 65.4069
Broyden mixing:
rms(total) = 0.27609E-04 rms(broyden)= 0.27602E-04
rms(prec ) = 0.32501E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8042
2.9553 2.5387 2.3468 2.0269 1.2937 1.2937 0.9892 0.9892
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43088588
-V(xc)+E(xc) XCENC = 1.59074414
PAW double counting = 10.36450381 -10.34782770
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.66891196
---------------------------------------------------
free energy TOTEN = -23.49237760 eV
energy without entropy = -23.49237760
----------------------------------------- Iteration 3( 11) ---------------------------------------
POT+DIJ: cpu time 4.6408: real time 4.6487
HAMIL1: cpu time 12.4089: real time 12.4250
LRDIAG: cpu time 5.7501: real time 5.7595
LRDIIS: cpu time 33.9712: real time 34.0402
LRDIAG: cpu time 5.7504: real time 5.7563
MIXING: cpu time 0.0736: real time 0.0738
--------------------------------------------
LOOP: cpu time 67.6994: real time 67.8141
Broyden mixing:
rms(total) = 0.16146E-04 rms(broyden)= 0.16144E-04
rms(prec ) = 0.19784E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7174
2.9455 2.6509 2.4250 1.9747 1.3909 1.2578 1.0608 0.9775 0.7738
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43081074
-V(xc)+E(xc) XCENC = 1.59073110
PAW double counting = 10.36486911 -10.34819193
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.66898339
---------------------------------------------------
free energy TOTEN = -23.49238586 eV
energy without entropy = -23.49238586
----------------------------------------- Iteration 3( 12) ---------------------------------------
POT+DIJ: cpu time 4.3293: real time 4.3365
HAMIL1: cpu time 12.7756: real time 12.7894
LRDIAG: cpu time 5.7098: real time 5.7146
LRDIIS: cpu time 35.8921: real time 35.9634
LRDIAG: cpu time 5.5926: real time 5.6004
MIXING: cpu time 0.0743: real time 0.0745
--------------------------------------------
LOOP: cpu time 69.3224: real time 69.4347
Broyden mixing:
rms(total) = 0.44445E-05 rms(broyden)= 0.44434E-05
rms(prec ) = 0.51230E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7293
2.9740 2.6486 2.4534 2.1120 1.8657 1.3312 0.9883 0.9883 0.9660 0.9660
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43083314
-V(xc)+E(xc) XCENC = 1.59073421
PAW double counting = 10.36510210 -10.34842502
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.66896270
---------------------------------------------------
free energy TOTEN = -23.49238455 eV
energy without entropy = -23.49238455
----------------------------------------- Iteration 3( 13) ---------------------------------------
POT+DIJ: cpu time 4.8957: real time 4.9095
HAMIL1: cpu time 12.7768: real time 12.7992
LRDIAG: cpu time 5.9678: real time 5.9755
LRDIIS: cpu time 37.4140: real time 37.4947
LRDIAG: cpu time 5.5874: real time 5.5976
MIXING: cpu time 0.1087: real time 0.1091
--------------------------------------------
LOOP: cpu time 71.6887: real time 71.8311
Broyden mixing:
rms(total) = 0.28515E-05 rms(broyden)= 0.28514E-05
rms(prec ) = 0.35862E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7040
3.0395 2.7547 2.4344 2.2748 1.9414 1.2911 1.2911 1.0103 1.0103 0.9434
0.7529
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43084034
-V(xc)+E(xc) XCENC = 1.59073702
PAW double counting = 10.36524129 -10.34856427
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.66895844
---------------------------------------------------
free energy TOTEN = -23.49238474 eV
energy without entropy = -23.49238474
----------------------------------------- Iteration 3( 14) ---------------------------------------
POT+DIJ: cpu time 5.2287: real time 5.2378
HAMIL1: cpu time 12.8282: real time 12.8482
LRDIAG: cpu time 5.9708: real time 5.9797
LRDIIS: cpu time 38.5326: real time 38.6122
LRDIAG: cpu time 5.6720: real time 5.6765
MIXING: cpu time 0.0927: real time 0.0928
--------------------------------------------
LOOP: cpu time 73.3132: real time 73.4412
Broyden mixing:
rms(total) = 0.62166E-06 rms(broyden)= 0.62021E-06
rms(prec ) = 0.70651E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6479
3.0261 2.7671 2.4036 2.3311 1.9506 1.3318 1.2665 1.0663 1.0663 0.9573
0.8609 0.7473
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43084143
-V(xc)+E(xc) XCENC = 1.59073662
PAW double counting = 10.36524807 -10.34857111
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.66895687
---------------------------------------------------
free energy TOTEN = -23.49238472 eV
energy without entropy = -23.49238472
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.000 0.057 46.584
dielectric tensor component 3 : -0.000 0.008 7.310
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0342: real time 0.0343
FORNL : cpu time 15.5974: real time 15.6007
STRESS: cpu time 25.1595: real time 25.1951
FORCOR: cpu time 0.0688: real time 0.0689
OFIELD: cpu time 0.0149: real time 0.0149
FORLOC: cpu time 0.0322: real time 0.0322
FORNL : cpu time 15.6353: real time 15.6330
STRESS: cpu time 25.4216: real time 25.4633
FORCOR: cpu time 0.0748: real time 0.0749
OFIELD: cpu time 0.0110: real time 0.0111
FORNLD: cpu time 894.8397: real time 896.3748
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
43.45931 -0.00046 -0.00145 ( 1.94828 -0.00000 0.00000)
-0.00047 43.37944 0.32365 ( -0.00000 1.94711 0.00035)
-0.00147 0.32362-81.53209 ( 0.00000 0.00035 -3.82453)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.52123 -0.00001 -0.00002
-0.00001 0.52028 0.00388
-0.00002 0.00388 -0.97786
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.87144 2.52649 -0.00001 0.01156 2.62948 ( 0.21284 4.00000)
1.54402 4.43721 7.58140 0.00002 0.01197 2.62932 ( 0.21284 4.00000)
0.00000 0.01990 10.10826 0.00002 -0.01691 2.90872 ( 0.21277 4.00000)
0.00000 0.01995 5.05335 0.00003 -0.01680 2.90870 ( 0.21277 4.00000)
0.00000 3.54577 2.52649 0.00008 0.01164 2.62957 ( 0.21284 4.00000)
0.00000 1.76288 7.58140 0.00004 0.01204 2.62941 ( 0.21284 4.00000)
1.54402 2.69428 10.10826 -0.00004 -0.01703 2.90856 ( 0.21277 4.00000)
1.54402 2.69428 5.05335 -0.00009 -0.01680 2.90861 ( 0.21277 4.00000)
1.54402 6.22009 2.52649 0.00001 0.01166 2.62945 ( 0.21284 4.00000)
1.54402 9.78586 7.58140 -0.00005 0.01201 2.62935 ( 0.21284 4.00000)
0.00000 5.36860 10.10826 0.00007 -0.01698 2.90855 ( 0.21277 4.00000)
0.00000 5.36860 5.05335 -0.00007 -0.01681 2.90855 ( 0.21277 4.00000)
0.00000 8.89442 2.52649 0.00000 0.01168 2.62939 ( 0.21284 4.00000)
0.00000 7.11153 7.58140 0.00003 0.01202 2.62939 ( 0.21284 4.00000)
1.54402 8.04293 10.10826 0.00004 -0.01704 2.90875 ( 0.21277 4.00000)
1.54402 8.04293 5.05335 0.00009 -0.01680 2.90862 ( 0.21277 4.00000)
4.63208 0.87144 2.52649 0.00003 0.01161 2.62946 ( 0.21284 4.00000)
4.63208 4.43721 7.58140 0.00005 0.01198 2.62936 ( 0.21284 4.00000)
3.08805 0.01990 10.10826 -0.00003 -0.01694 2.90884 ( 0.21277 4.00000)
3.08805 0.01995 5.05335 -0.00001 -0.01683 2.90865 ( 0.21277 4.00000)
3.08805 3.54577 2.52649 0.00009 0.01165 2.62949 ( 0.21284 4.00000)
3.08805 1.76288 7.58140 -0.00003 0.01199 2.62939 ( 0.21284 4.00000)
4.63208 2.69428 10.10826 -0.00005 -0.01705 2.90854 ( 0.21277 4.00000)
4.63208 2.69428 5.05335 -0.00000 -0.01674 2.90860 ( 0.21277 4.00000)
4.63208 6.22009 2.52649 0.00001 0.01165 2.62946 ( 0.21284 4.00000)
4.63208 9.78586 7.58140 0.00004 0.01199 2.62944 ( 0.21284 4.00000)
3.08805 5.36860 10.10826 0.00004 -0.01689 2.90851 ( 0.21277 4.00000)
3.08805 5.36860 5.05335 -0.00003 -0.01681 2.90858 ( 0.21277 4.00000)
3.08805 8.89442 2.52649 0.00002 0.01171 2.62949 ( 0.21284 4.00000)
3.08805 7.11153 7.58140 -0.00005 0.01203 2.62942 ( 0.21284 4.00000)
4.63208 8.04293 10.10826 -0.00005 -0.01706 2.90880 ( 0.21277 4.00000)
4.63208 8.04293 5.05335 0.00006 -0.01682 2.90863 ( 0.21277 4.00000)
7.72012 0.87144 2.52649 -0.00005 0.01154 2.62950 ( 0.21284 4.00000)
7.72012 4.43721 7.58140 -0.00006 0.01201 2.62931 ( 0.21284 4.00000)
6.17610 0.01990 10.10826 -0.00003 -0.01686 2.90867 ( 0.21277 4.00000)
6.17610 0.01995 5.05335 -0.00002 -0.01681 2.90863 ( 0.21277 4.00000)
6.17610 3.54577 2.52649 -0.00004 0.01165 2.62956 ( 0.21284 4.00000)
6.17610 1.76288 7.58140 -0.00003 0.01199 2.62933 ( 0.21284 4.00000)
7.72012 2.69428 10.10826 0.00002 -0.01696 2.90857 ( 0.21277 4.00000)
7.72012 2.69428 5.05335 -0.00002 -0.01689 2.90860 ( 0.21277 4.00000)
7.72012 6.22009 2.52649 0.00000 0.01163 2.62946 ( 0.21284 4.00000)
7.72012 9.78586 7.58140 -0.00004 0.01201 2.62943 ( 0.21284 4.00000)
6.17610 5.36860 10.10826 0.00001 -0.01702 2.90860 ( 0.21277 4.00000)
6.17610 5.36860 5.05335 -0.00004 -0.01680 2.90855 ( 0.21277 4.00000)
6.17610 8.89442 2.52649 -0.00005 0.01163 2.62941 ( 0.21284 4.00000)
6.17610 7.11153 7.58140 -0.00008 0.01197 2.62942 ( 0.21284 4.00000)
7.72012 8.04293 10.10826 0.00004 -0.01696 2.90873 ( 0.21277 4.00000)
7.72012 8.04293 5.05335 0.00007 -0.01680 2.90862 ( 0.21277 4.00000)
10.80818 0.87144 2.52649 0.00001 0.01161 2.62946 ( 0.21284 4.00000)
10.80818 4.43721 7.58140 -0.00001 0.01202 2.62930 ( 0.21284 4.00000)
9.26415 0.01990 10.10826 -0.00005 -0.01696 2.90871 ( 0.21277 4.00000)
9.26415 0.01995 5.05335 -0.00003 -0.01680 2.90866 ( 0.21277 4.00000)
9.26415 3.54577 2.52649 0.00004 0.01157 2.62946 ( 0.21284 4.00000)
9.26415 1.76288 7.58140 -0.00004 0.01201 2.62939 ( 0.21284 4.00000)
10.80818 2.69428 10.10826 0.00002 -0.01698 2.90858 ( 0.21277 4.00000)
10.80818 2.69428 5.05335 -0.00003 -0.01681 2.90867 ( 0.21277 4.00000)
10.80818 6.22009 2.52649 0.00001 0.01165 2.62945 ( 0.21284 4.00000)
10.80818 9.78586 7.58140 -0.00003 0.01199 2.62941 ( 0.21284 4.00000)
9.26415 5.36860 10.10826 0.00007 -0.01695 2.90848 ( 0.21277 4.00000)
9.26415 5.36860 5.05335 -0.00008 -0.01681 2.90860 ( 0.21277 4.00000)
9.26415 8.89442 2.52649 -0.00001 0.01171 2.62941 ( 0.21284 4.00000)
9.26415 7.11153 7.58140 -0.00002 0.01198 2.62945 ( 0.21284 4.00000)
10.80818 8.04293 10.10826 0.00002 -0.01698 2.90876 ( 0.21277 4.00000)
10.80818 8.04293 5.05335 -0.00001 -0.01684 2.90858 ( 0.21277 4.00000)
1.54402 0.90951 4.42749 0.00002 -0.02084 -2.73185 ( -0.08972 4.00000)
1.54402 4.47528 9.48241 -0.00007 -0.02060 -2.73224 ( -0.08972 4.00000)
0.00000 10.67932 1.89353 0.00005 0.02576 -2.80281 ( -0.08955 4.00000)
0.00000 10.67932 6.94843 0.00003 0.02610 -2.80283 ( -0.08955 4.00000)
0.00000 3.58383 4.42749 0.00025 -0.02093 -2.73195 ( -0.08972 4.00000)
0.00000 1.80094 9.48241 0.00015 -0.02094 -2.73196 ( -0.08972 4.00000)
1.54402 2.65634 1.89353 -0.00009 0.02583 -2.80292 ( -0.08955 4.00000)
1.54402 2.65634 6.94843 0.00005 0.02610 -2.80278 ( -0.08955 4.00000)
1.54402 6.25816 4.42749 0.00012 -0.02106 -2.73217 ( -0.08972 4.00000)
1.54402 9.82393 9.48241 -0.00002 -0.02077 -2.73193 ( -0.08972 4.00000)
0.00000 5.33067 1.89353 0.00008 0.02589 -2.80298 ( -0.08955 4.00000)
0.00000 5.33067 6.94843 -0.00006 0.02617 -2.80310 ( -0.08955 4.00000)
0.00000 8.93248 4.42749 -0.00000 -0.02073 -2.73206 ( -0.08972 4.00000)
0.00000 7.14959 9.48241 -0.00001 -0.02074 -2.73197 ( -0.08972 4.00000)
1.54402 8.00499 1.89353 -0.00004 0.02581 -2.80272 ( -0.08955 4.00000)
1.54402 8.00499 6.94843 0.00003 0.02614 -2.80271 ( -0.08955 4.00000)
4.63208 0.90951 4.42749 0.00007 -0.02088 -2.73197 ( -0.08972 4.00000)
4.63208 4.47528 9.48241 0.00004 -0.02067 -2.73209 ( -0.08972 4.00000)
3.08805 10.67932 1.89353 -0.00001 0.02577 -2.80282 ( -0.08955 4.00000)
3.08805 10.67932 6.94843 -0.00006 0.02614 -2.80287 ( -0.08955 4.00000)
3.08805 3.58383 4.42749 0.00021 -0.02088 -2.73215 ( -0.08972 4.00000)
3.08805 1.80094 9.48241 0.00007 -0.02076 -2.73198 ( -0.08972 4.00000)
4.63208 2.65634 1.89353 -0.00004 0.02575 -2.80306 ( -0.08955 4.00000)
4.63208 2.65634 6.94843 0.00004 0.02624 -2.80289 ( -0.08955 4.00000)
4.63208 6.25816 4.42749 0.00010 -0.02102 -2.73214 ( -0.08972 4.00000)
4.63208 9.82393 9.48241 0.00001 -0.02087 -2.73195 ( -0.08972 4.00000)
3.08805 5.33067 1.89353 0.00006 0.02589 -2.80309 ( -0.08955 4.00000)
3.08805 5.33067 6.94843 -0.00002 0.02610 -2.80298 ( -0.08955 4.00000)
3.08805 8.93248 4.42749 -0.00007 -0.02077 -2.73222 ( -0.08972 4.00000)
3.08805 7.14959 9.48241 -0.00010 -0.02086 -2.73188 ( -0.08972 4.00000)
4.63208 8.00499 1.89353 0.00000 0.02587 -2.80277 ( -0.08955 4.00000)
4.63208 8.00499 6.94843 -0.00007 0.02613 -2.80268 ( -0.08955 4.00000)
7.72012 0.90951 4.42749 0.00006 -0.02081 -2.73204 ( -0.08972 4.00000)
7.72012 4.47528 9.48241 -0.00009 -0.02070 -2.73220 ( -0.08972 4.00000)
6.17610 10.67932 1.89353 0.00003 0.02582 -2.80286 ( -0.08955 4.00000)
6.17610 10.67932 6.94843 -0.00011 0.02600 -2.80294 ( -0.08955 4.00000)
6.17610 3.58383 4.42749 -0.00003 -0.02099 -2.73214 ( -0.08972 4.00000)
6.17610 1.80094 9.48241 0.00002 -0.02098 -2.73203 ( -0.08972 4.00000)
7.72012 2.65634 1.89353 -0.00001 0.02590 -2.80301 ( -0.08955 4.00000)
7.72012 2.65634 6.94843 0.00006 0.02609 -2.80296 ( -0.08955 4.00000)
7.72012 6.25816 4.42749 0.00018 -0.02108 -2.73219 ( -0.08972 4.00000)
7.72012 9.82393 9.48241 0.00008 -0.02088 -2.73217 ( -0.08972 4.00000)
6.17610 5.33067 1.89353 0.00000 0.02589 -2.80286 ( -0.08955 4.00000)
6.17610 5.33067 6.94843 -0.00009 0.02597 -2.80299 ( -0.08955 4.00000)
6.17610 8.93248 4.42749 -0.00009 -0.02085 -2.73213 ( -0.08972 4.00000)
6.17610 7.14959 9.48241 -0.00010 -0.02075 -2.73193 ( -0.08972 4.00000)
7.72012 8.00499 1.89353 0.00003 0.02586 -2.80279 ( -0.08955 4.00000)
7.72012 8.00499 6.94843 0.00002 0.02608 -2.80281 ( -0.08955 4.00000)
10.80818 0.90951 4.42749 -0.00001 -0.02081 -2.73210 ( -0.08972 4.00000)
10.80818 4.47528 9.48241 -0.00005 -0.02062 -2.73220 ( -0.08972 4.00000)
9.26415 10.67932 1.89353 -0.00005 0.02573 -2.80293 ( -0.08955 4.00000)
9.26415 10.67932 6.94843 -0.00011 0.02626 -2.80296 ( -0.08955 4.00000)
9.26415 3.58383 4.42749 0.00025 -0.02097 -2.73198 ( -0.08972 4.00000)
9.26415 1.80094 9.48241 0.00003 -0.02075 -2.73193 ( -0.08972 4.00000)
10.80818 2.65634 1.89353 0.00007 0.02582 -2.80311 ( -0.08955 4.00000)
10.80818 2.65634 6.94843 0.00016 0.02606 -2.80286 ( -0.08955 4.00000)
10.80818 6.25816 4.42749 0.00010 -0.02097 -2.73216 ( -0.08972 4.00000)
10.80818 9.82393 9.48241 -0.00011 -0.02084 -2.73208 ( -0.08972 4.00000)
9.26415 5.33067 1.89353 0.00001 0.02585 -2.80298 ( -0.08955 4.00000)
9.26415 5.33067 6.94843 -0.00001 0.02615 -2.80305 ( -0.08955 4.00000)
9.26415 8.93248 4.42749 -0.00006 -0.02080 -2.73195 ( -0.08972 4.00000)
9.26415 7.14959 9.48241 -0.00012 -0.02094 -2.73191 ( -0.08972 4.00000)
10.80818 8.00499 1.89353 0.00009 0.02592 -2.80274 ( -0.08955 4.00000)
10.80818 8.00499 6.94843 -0.00001 0.02598 -2.80270 ( -0.08955 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00069 0.00167 0.09967
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.008787 0.000072 -0.000018
0.000074 7.007313 0.007694
-0.000024 0.007696 7.310191
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.008787 0.000072 -0.000018
0.000074 7.007313 0.007694
-0.000024 0.007696 7.310191
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00095 0.00061 0.00089 -0.05524 0.00104 48.53876
y -0.06358 -0.17347 0.12080 0.00054 48.48022 -0.00007
z 43.45931 43.37944 -81.53209 -0.00047 0.32362 -0.00145
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00001 0.00001 0.00001 -0.00066 0.00001 0.58215
y -0.00076 -0.00208 0.00145 0.00001 0.58145 -0.00000
z 0.52123 0.52028 -0.97786 -0.00001 0.00388 -0.00002
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 2.67152 0.00003 0.00001
2 -0.00001 2.66694 0.00953
3 -0.00002 0.01155 2.62870
ion 2
1 2.66682 0.00001 0.00000
2 0.00001 2.67148 0.00959
3 0.00002 0.01195 2.62854
ion 3
1 2.66897 -0.00003 -0.00003
2 0.00003 2.68478 -0.00761
3 0.00002 -0.01692 2.90794
ion 4
1 2.68461 0.00002 -0.00004
2 0.00001 2.66906 -0.00822
3 0.00003 -0.01681 2.90792
ion 5
1 2.67149 -0.00000 -0.00001
2 0.00003 2.66688 0.00949
3 0.00008 0.01163 2.62879
ion 6
1 2.66682 0.00010 -0.00006
2 0.00003 2.67156 0.00953
3 0.00004 0.01203 2.62864
ion 7
1 2.66888 0.00009 0.00004
2 -0.00002 2.68486 -0.00764
3 -0.00004 -0.01704 2.90778
ion 8
1 2.68472 -0.00005 0.00001
2 0.00004 2.66911 -0.00818
3 -0.00010 -0.01681 2.90784
ion 9
1 2.67145 0.00004 -0.00000
2 -0.00003 2.66690 0.00949
3 0.00000 0.01165 2.62867
ion 10
1 2.66687 0.00000 -0.00002
2 0.00003 2.67166 0.00954
3 -0.00005 0.01199 2.62858
ion 11
1 2.66888 0.00003 0.00007
2 0.00002 2.68493 -0.00779
3 0.00006 -0.01699 2.90777
ion 12
1 2.68476 -0.00001 -0.00004
2 -0.00003 2.66909 -0.00820
3 -0.00008 -0.01682 2.90777
ion 13
1 2.67150 0.00003 0.00005
2 0.00002 2.66696 0.00951
3 -0.00000 0.01166 2.62861
ion 14
1 2.66686 0.00001 0.00004
2 0.00002 2.67155 0.00962
3 0.00003 0.01201 2.62861
ion 15
1 2.66889 -0.00009 -0.00000
2 0.00000 2.68479 -0.00772
3 0.00004 -0.01705 2.90798
ion 16
1 2.68461 -0.00002 -0.00003
2 0.00001 2.66912 -0.00828
3 0.00009 -0.01681 2.90784
ion 17
1 2.67144 0.00005 0.00002
2 0.00001 2.66695 0.00953
3 0.00003 0.01160 2.62868
ion 18
1 2.66680 -0.00001 -0.00005
2 0.00004 2.67149 0.00958
3 0.00004 0.01197 2.62858
ion 19
1 2.66887 0.00003 0.00002
2 0.00004 2.68478 -0.00760
3 -0.00003 -0.01695 2.90806
ion 20
1 2.68470 0.00004 -0.00000
2 -0.00000 2.66908 -0.00815
3 -0.00001 -0.01684 2.90787
ion 21
1 2.67140 0.00004 0.00002
2 0.00001 2.66686 0.00952
3 0.00008 0.01163 2.62871
ion 22
1 2.66678 -0.00002 -0.00008
2 0.00004 2.67152 0.00949
3 -0.00004 0.01198 2.62861
ion 23
1 2.66889 -0.00000 0.00000
2 -0.00003 2.68483 -0.00764
3 -0.00006 -0.01706 2.90776
ion 24
1 2.68458 0.00001 -0.00003
2 0.00001 2.66910 -0.00813
3 -0.00001 -0.01676 2.90782
ion 25
1 2.67154 0.00001 0.00001
2 0.00009 2.66694 0.00944
3 0.00001 0.01164 2.62868
ion 26
1 2.66685 0.00007 -0.00007
2 0.00002 2.67163 0.00954
3 0.00003 0.01198 2.62866
ion 27
1 2.66883 0.00003 0.00002
2 0.00001 2.68494 -0.00776
3 0.00004 -0.01690 2.90773
ion 28
1 2.68464 -0.00000 -0.00007
2 0.00002 2.66912 -0.00818
3 -0.00004 -0.01682 2.90780
ion 29
1 2.67143 0.00005 0.00002
2 0.00001 2.66691 0.00953
3 0.00002 0.01170 2.62871
ion 30
1 2.66690 -0.00001 -0.00000
2 0.00005 2.67153 0.00965
3 -0.00005 0.01202 2.62864
ion 31
1 2.66888 -0.00002 0.00005
2 0.00003 2.68480 -0.00772
3 -0.00006 -0.01707 2.90802
ion 32
1 2.68473 0.00010 0.00003
2 0.00002 2.66912 -0.00819
3 0.00006 -0.01683 2.90785
ion 33
1 2.67146 -0.00000 0.00004
2 0.00008 2.66689 0.00951
3 -0.00005 0.01153 2.62872
ion 34
1 2.66676 0.00004 -0.00006
2 -0.00005 2.67148 0.00958
3 -0.00007 0.01200 2.62853
ion 35
1 2.66894 0.00001 0.00000
2 0.00007 2.68476 -0.00758
3 -0.00003 -0.01688 2.90789
ion 36
1 2.68465 0.00001 -0.00001
2 0.00006 2.66905 -0.00815
3 -0.00003 -0.01682 2.90785
ion 37
1 2.67148 0.00004 -0.00001
2 0.00004 2.66688 0.00950
3 -0.00005 0.01164 2.62878
ion 38
1 2.66682 0.00001 -0.00010
2 0.00001 2.67151 0.00945
3 -0.00004 0.01197 2.62855
ion 39
1 2.66886 0.00008 0.00002
2 0.00001 2.68486 -0.00762
3 0.00002 -0.01697 2.90779
ion 40
1 2.68467 0.00000 -0.00001
2 0.00001 2.66908 -0.00820
3 -0.00003 -0.01690 2.90782
ion 41
1 2.67144 0.00004 0.00005
2 0.00003 2.66690 0.00944
3 -0.00000 0.01162 2.62868
ion 42
1 2.66681 0.00005 -0.00002
2 -0.00002 2.67161 0.00954
3 -0.00004 0.01200 2.62865
ion 43
1 2.66887 0.00006 0.00004
2 0.00001 2.68490 -0.00772
3 0.00000 -0.01703 2.90782
ion 44
1 2.68477 -0.00001 -0.00005
2 0.00004 2.66909 -0.00816
3 -0.00005 -0.01681 2.90778
ion 45
1 2.67150 0.00010 0.00003
2 0.00002 2.66692 0.00953
3 -0.00005 0.01162 2.62863
ion 46
1 2.66683 -0.00002 0.00000
2 0.00004 2.67149 0.00958
3 -0.00008 0.01196 2.62864
ion 47
1 2.66890 -0.00007 -0.00002
2 0.00008 2.68485 -0.00768
3 0.00003 -0.01698 2.90795
ion 48
1 2.68461 0.00003 -0.00005
2 0.00004 2.66914 -0.00822
3 0.00007 -0.01681 2.90784
ion 49
1 2.67144 0.00003 0.00004
2 -0.00002 2.66694 0.00952
3 0.00001 0.01160 2.62868
ion 50
1 2.66677 -0.00005 -0.00000
2 0.00005 2.67145 0.00960
3 -0.00002 0.01200 2.62852
ion 51
1 2.66893 -0.00003 0.00003
2 -0.00000 2.68479 -0.00751
3 -0.00006 -0.01698 2.90793
ion 52
1 2.68468 0.00001 0.00001
2 0.00004 2.66909 -0.00817
3 -0.00003 -0.01681 2.90788
ion 53
1 2.67145 0.00004 0.00000
2 0.00005 2.66687 0.00943
3 0.00003 0.01156 2.62868
ion 54
1 2.66678 0.00000 -0.00010
2 -0.00001 2.67153 0.00954
3 -0.00004 0.01200 2.62861
ion 55
1 2.66888 0.00002 0.00003
2 0.00004 2.68486 -0.00762
3 0.00001 -0.01699 2.90781
ion 56
1 2.68457 0.00000 -0.00003
2 0.00006 2.66909 -0.00819
3 -0.00003 -0.01683 2.90789
ion 57
1 2.67150 -0.00000 0.00004
2 0.00005 2.66691 0.00946
3 0.00000 0.01164 2.62867
ion 58
1 2.66679 0.00006 -0.00003
2 0.00001 2.67163 0.00956
3 -0.00004 0.01197 2.62863
ion 59
1 2.66889 0.00000 0.00001
2 0.00002 2.68495 -0.00773
3 0.00006 -0.01696 2.90770
ion 60
1 2.68461 0.00002 -0.00005
2 0.00005 2.66913 -0.00819
3 -0.00008 -0.01682 2.90782
ion 61
1 2.67147 0.00001 0.00004
2 0.00001 2.66695 0.00952
3 -0.00001 0.01169 2.62863
ion 62
1 2.66689 -0.00001 -0.00003
2 -0.00000 2.67157 0.00965
3 -0.00002 0.01196 2.62867
ion 63
1 2.66888 0.00001 0.00005
2 0.00002 2.68483 -0.00768
3 0.00001 -0.01700 2.90798
ion 64
1 2.68474 0.00005 0.00001
2 -0.00000 2.66914 -0.00825
3 -0.00002 -0.01685 2.90780
ion 65
1 -2.70062 0.00017 0.00000
2 -0.00004 -2.69023 0.00388
3 0.00001 -0.02085 -2.73263
ion 66
1 -2.69005 -0.00004 0.00006
2 -0.00000 -2.70093 0.00388
3 -0.00008 -0.02061 -2.73301
ion 67
1 -2.64961 -0.00002 0.00006
2 0.00003 -2.65151 -0.00571
3 0.00005 0.02575 -2.80359
ion 68
1 -2.65151 0.00002 -0.00010
2 0.00006 -2.64978 -0.00532
3 0.00002 0.02609 -2.80361
ion 69
1 -2.70054 -0.00001 -0.00006
2 -0.00008 -2.69014 0.00393
3 0.00024 -0.02094 -2.73273
ion 70
1 -2.69008 0.00007 -0.00006
2 -0.00010 -2.70071 0.00404
3 0.00014 -0.02095 -2.73274
ion 71
1 -2.64957 -0.00007 0.00000
2 -0.00010 -2.65142 -0.00577
3 -0.00009 0.02582 -2.80370
ion 72
1 -2.65163 0.00003 0.00006
2 -0.00009 -2.64971 -0.00542
3 0.00004 0.02609 -2.80356
ion 73
1 -2.70059 -0.00016 0.00004
2 0.00004 -2.69016 0.00415
3 0.00012 -0.02107 -2.73295
ion 74
1 -2.69007 -0.00006 0.00001
2 -0.00003 -2.70079 0.00414
3 -0.00002 -0.02078 -2.73271
ion 75
1 -2.64968 -0.00002 -0.00002
2 -0.00001 -2.65156 -0.00585
3 0.00008 0.02587 -2.80376
ion 76
1 -2.65157 0.00003 -0.00003
2 -0.00005 -2.64992 -0.00527
3 -0.00006 0.02615 -2.80388
ion 77
1 -2.70057 -0.00002 0.00003
2 -0.00012 -2.69028 0.00393
3 -0.00001 -0.02075 -2.73284
ion 78
1 -2.68995 -0.00011 0.00010
2 0.00001 -2.70079 0.00403
3 -0.00002 -0.02075 -2.73275
ion 79
1 -2.64964 -0.00005 0.00008
2 -0.00008 -2.65153 -0.00589
3 -0.00005 0.02580 -2.80350
ion 80
1 -2.65141 0.00002 0.00002
2 0.00001 -2.64982 -0.00528
3 0.00003 0.02612 -2.80349
ion 81
1 -2.70062 -0.00012 0.00027
2 -0.00002 -2.69012 0.00389
3 0.00007 -0.02089 -2.73274
ion 82
1 -2.69005 -0.00007 0.00006
2 -0.00004 -2.70090 0.00391
3 0.00004 -0.02068 -2.73287
ion 83
1 -2.64964 -0.00003 0.00009
2 -0.00003 -2.65141 -0.00576
3 -0.00002 0.02576 -2.80359
ion 84
1 -2.65144 0.00002 0.00008
2 0.00006 -2.64972 -0.00536
3 -0.00006 0.02613 -2.80364
ion 85
1 -2.70059 -0.00003 -0.00004
2 -0.00005 -2.69013 0.00396
3 0.00021 -0.02089 -2.73293
ion 86
1 -2.69013 -0.00005 -0.00000
2 -0.00007 -2.70087 0.00398
3 0.00006 -0.02077 -2.73276
ion 87
1 -2.64967 -0.00008 -0.00002
2 -0.00011 -2.65158 -0.00595
3 -0.00005 0.02574 -2.80384
ion 88
1 -2.65167 0.00015 -0.00013
2 0.00001 -2.64985 -0.00541
3 0.00003 0.02623 -2.80367
ion 89
1 -2.70062 -0.00000 -0.00006
2 0.00005 -2.69021 0.00410
3 0.00009 -0.02104 -2.73292
ion 90
1 -2.69008 0.00003 -0.00008
2 -0.00017 -2.70087 0.00405
3 0.00000 -0.02089 -2.73272
ion 91
1 -2.64968 -0.00006 -0.00001
2 0.00004 -2.65159 -0.00594
3 0.00006 0.02587 -2.80386
ion 92
1 -2.65155 0.00003 0.00009
2 0.00014 -2.64990 -0.00517
3 -0.00002 0.02608 -2.80376
ion 93
1 -2.70060 0.00008 -0.00003
2 -0.00007 -2.69027 0.00395
3 -0.00008 -0.02078 -2.73300
ion 94
1 -2.69011 -0.00011 0.00003
2 -0.00012 -2.70086 0.00408
3 -0.00011 -0.02087 -2.73266
ion 95
1 -2.64958 -0.00012 -0.00002
2 0.00006 -2.65152 -0.00596
3 -0.00000 0.02586 -2.80355
ion 96
1 -2.65141 0.00009 -0.00008
2 -0.00001 -2.64980 -0.00526
3 -0.00007 0.02612 -2.80346
ion 97
1 -2.70074 0.00015 -0.00002
2 -0.00004 -2.69020 0.00384
3 0.00005 -0.02082 -2.73282
ion 98
1 -2.69004 -0.00004 0.00001
2 0.00000 -2.70089 0.00383
3 -0.00009 -0.02071 -2.73298
ion 99
1 -2.64964 -0.00007 0.00009
2 0.00004 -2.65152 -0.00580
3 0.00002 0.02581 -2.80364
ion 100
1 -2.65153 0.00000 0.00001
2 0.00007 -2.64983 -0.00530
3 -0.00011 0.02598 -2.80372
ion 101
1 -2.70058 0.00007 -0.00008
2 0.00008 -2.69013 0.00398
3 -0.00003 -0.02100 -2.73292
ion 102
1 -2.69014 0.00001 -0.00002
2 -0.00011 -2.70078 0.00404
3 0.00001 -0.02099 -2.73281
ion 103
1 -2.64960 0.00000 -0.00005
2 -0.00005 -2.65150 -0.00580
3 -0.00002 0.02589 -2.80379
ion 104
1 -2.65174 -0.00010 -0.00007
2 -0.00001 -2.64988 -0.00537
3 0.00006 0.02607 -2.80374
ion 105
1 -2.70058 -0.00017 0.00000
2 0.00000 -2.69020 0.00408
3 0.00018 -0.02109 -2.73297
ion 106
1 -2.69016 0.00004 -0.00004
2 -0.00001 -2.70080 0.00413
3 0.00007 -0.02090 -2.73294
ion 107
1 -2.64966 0.00000 0.00006
2 -0.00003 -2.65155 -0.00601
3 -0.00000 0.02588 -2.80364
ion 108
1 -2.65155 -0.00000 0.00006
2 0.00005 -2.65002 -0.00520
3 -0.00009 0.02596 -2.80377
ion 109
1 -2.70059 0.00010 0.00005
2 -0.00009 -2.69024 0.00389
3 -0.00010 -0.02086 -2.73291
ion 110
1 -2.68996 -0.00013 -0.00003
2 -0.00007 -2.70081 0.00405
3 -0.00011 -0.02076 -2.73271
ion 111
1 -2.64964 0.00003 0.00006
2 0.00001 -2.65157 -0.00590
3 0.00002 0.02584 -2.80357
ion 112
1 -2.65141 0.00006 -0.00011
2 -0.00000 -2.64993 -0.00535
3 0.00001 0.02606 -2.80359
ion 113
1 -2.70062 -0.00016 0.00007
2 -0.00000 -2.69020 0.00386
3 -0.00002 -0.02082 -2.73288
ion 114
1 -2.69006 -0.00011 0.00009
2 0.00004 -2.70087 0.00389
3 -0.00005 -0.02063 -2.73298
ion 115
1 -2.64967 -0.00004 0.00004
2 -0.00010 -2.65150 -0.00574
3 -0.00006 0.02572 -2.80371
ion 116
1 -2.65149 0.00003 -0.00003
2 -0.00002 -2.64976 -0.00538
3 -0.00012 0.02624 -2.80374
ion 117
1 -2.70060 -0.00009 0.00013
2 0.00003 -2.69014 0.00385
3 0.00024 -0.02099 -2.73276
ion 118
1 -2.69005 0.00009 0.00002
2 -0.00012 -2.70077 0.00415
3 0.00003 -0.02076 -2.73271
ion 119
1 -2.64961 -0.00008 0.00006
2 -0.00006 -2.65157 -0.00583
3 0.00006 0.02580 -2.80389
ion 120
1 -2.65161 -0.00005 -0.00006
2 -0.00001 -2.64981 -0.00536
3 0.00016 0.02604 -2.80364
ion 121
1 -2.70069 -0.00001 -0.00024
2 0.00005 -2.69023 0.00407
3 0.00010 -0.02099 -2.73294
ion 122
1 -2.69011 0.00004 -0.00014
2 -0.00005 -2.70081 0.00411
3 -0.00012 -0.02085 -2.73285
ion 123
1 -2.64965 -0.00002 0.00001
2 0.00001 -2.65163 -0.00609
3 0.00000 0.02583 -2.80376
ion 124
1 -2.65165 0.00002 -0.00006
2 0.00002 -2.64996 -0.00531
3 -0.00002 0.02614 -2.80383
ion 125
1 -2.70057 0.00006 0.00007
2 0.00002 -2.69031 0.00393
3 -0.00006 -0.02081 -2.73272
ion 126
1 -2.69006 -0.00007 0.00001
2 -0.00008 -2.70072 0.00408
3 -0.00013 -0.02095 -2.73269
ion 127
1 -2.64960 -0.00004 0.00002
2 -0.00001 -2.65150 -0.00591
3 0.00009 0.02590 -2.80352
ion 128
1 -2.65138 -0.00012 0.00001
2 -0.00006 -2.64981 -0.00528
3 -0.00002 0.02597 -2.80347
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 14269.5364: real time 14289.0139
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): 14323.963
User time (sec): 14136.207
System time (sec): 187.756
Elapsed time (sec): 14344.955
Maximum memory used (kb): 11810588.
Average memory used (kb): N/A
Minor page faults: 24370093
Major page faults: 0
Voluntary context switches: 271701
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