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d4578c7991e48140b6f885b2acb110776b56040c
ufo/test/raman-extract/0/9/+/OUTCAR
chn d4578c7991 fix
2024-12-24 17:47:02 +08:00

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vasp.6.4.2 20Jul23 (build Jun 11 2024 05:00:41) complex
executed on LinuxNV date 2024.11.23 02:00:40
running 1 mpi-ranks, with 1 threads/rank, on 1 nodes
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
OpenACC runtime initialized ... 1 GPUs detected
--------------------------------------------------------------------------------------------------------
INCAR:
LWAVE = F
LCHARG = F
LELF = F
LEPSILON = T
LCALCEPS = F
PREC = Accurate
EDIFF = 1E-9
ISIF = 3
IBRION = -1
ISMEAR = 0
VOSKOWN = 1
ISYM = 0
LREAL = F
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
VRHFIN =Si: s2p2
LEXCH = PE
EATOM = 103.0669 eV, 7.5752 Ry
TITEL = PAW_PBE Si 05Jan2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 28.085; ZVAL = 4.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A)
ENMAX = 245.345; ENMIN = 184.009 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 322.069
DEXC = 0.000
RMAX = 1.950 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.993 radius for radial grids
RDEPT = 1.837 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -1785.8828 2.0000
2 0 0.50 -139.4969 2.0000
2 1 1.50 -95.5546 6.0000
3 0 0.50 -10.8127 2.0000
3 1 0.50 -4.0811 2.0000
3 2 1.50 -4.0817 0.0000
Description
l E TYP RCUT TYP RCUT
0 -10.8127223 23 1.900
0 -7.6451159 23 1.900
1 -4.0811372 23 1.900
1 2.4879257 23 1.900
2 -4.0817478 7 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
VRHFIN =C: s2p2
LEXCH = PE
EATOM = 147.1560 eV, 10.8157 Ry
TITEL = PAW_PBE C 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 12.011; ZVAL = 4.000 mass and valenz
RCORE = 1.500 outmost cutoff radius
RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 644.873
DEXC = 0.000
RMAX = 1.529 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.501 radius for radial grids
RDEPT = 1.300 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -273.3789 2.0000
2 0 0.50 -13.7508 2.0000
2 1 0.50 -5.2854 2.0000
3 2 1.50 -5.4423 0.0000
Description
l E TYP RCUT TYP RCUT
0 -13.7508458 23 1.200
0 -8.2022199 23 1.200
1 -5.2854383 23 1.500
1 34.0145650 23 1.500
2 -5.4423304 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: some random comment to make VASP happy
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
VTST: version 4.1, (05/19/21)
CHAIN: initializing optimizer
OPT: Using VASP Dynamics algorithm
CHAIN: Read ICHAIN 0
POSCAR: some random comment to make VASP happy
positions in direct lattice
No initial velocities read in
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.084 0.250- 71 1.89 67 1.89 83 1.89 65 1.90 7 3.08 13 3.09 29 3.09 21 3.09
5 3.09 17 3.09 49 3.09 20 3.09 4 3.09 8 3.10 3 3.10 19 3.10
2 0.125 0.416 0.750- 72 1.89 76 1.89 92 1.89 66 1.90 8 3.08 6 3.09 14 3.09 22 3.09
30 3.09 18 3.09 50 3.09 11 3.09 27 3.09 7 3.10 12 3.10 28 3.10
3 0.000 0.998 1.000- 74 1.89 122 1.89 70 1.89 67 1.90 13 3.08 7 3.09 15 3.09 55 3.09
63 3.09 19 3.09 51 3.09 58 3.09 10 3.09 6 3.10 1 3.10 49 3.10
4 0.000 0.002 0.500- 65 1.89 113 1.89 77 1.89 68 1.90 6 3.08 16 3.09 64 3.09 56 3.09
8 3.09 20 3.09 52 3.09 49 3.09 1 3.09 13 3.10 58 3.10 10 3.10
5 0.000 0.334 0.250- 75 1.89 71 1.89 119 1.89 69 1.90 11 3.08 9 3.09 57 3.09 49 3.09
1 3.09 53 3.09 21 3.09 56 3.09 8 3.09 12 3.10 7 3.10 55 3.10
6 0.000 0.166 0.750- 68 1.89 72 1.89 120 1.89 70 1.90 4 3.08 2 3.09 10 3.09 50 3.09
58 3.09 54 3.09 22 3.09 55 3.09 7 3.09 3 3.10 56 3.10 8 3.10
7 0.125 0.248 1.000- 70 1.89 86 1.89 66 1.89 71 1.90 1 3.08 3 3.09 11 3.09 19 3.09
27 3.09 23 3.09 55 3.09 22 3.09 6 3.09 2 3.10 5 3.10 21 3.10
8 0.125 0.252 0.500- 69 1.89 85 1.89 65 1.89 72 1.90 2 3.08 12 3.09 28 3.09 20 3.09
4 3.09 24 3.09 56 3.09 21 3.09 5 3.09 1 3.10 22 3.10 6 3.10
9 0.125 0.584 0.250- 79 1.89 75 1.89 91 1.89 73 1.90 15 3.08 13 3.09 5 3.09 21 3.09
29 3.09 25 3.09 57 3.09 12 3.09 28 3.09 16 3.10 27 3.10 11 3.10
10 0.125 0.916 0.750- 80 1.89 68 1.89 84 1.89 74 1.90 16 3.08 14 3.09 6 3.09 22 3.09
30 3.09 26 3.09 58 3.09 3 3.09 19 3.09 15 3.10 4 3.10 20 3.10
11 0.000 0.498 1.000- 66 1.89 114 1.89 78 1.89 75 1.90 5 3.08 7 3.09 15 3.09 55 3.09
63 3.09 59 3.09 27 3.09 50 3.09 2 3.09 14 3.10 9 3.10 57 3.10
12 0.000 0.502 0.500- 73 1.89 121 1.89 69 1.89 76 1.90 14 3.08 8 3.09 16 3.09 56 3.09
64 3.09 60 3.09 28 3.09 9 3.09 57 3.09 5 3.10 2 3.10 50 3.10
13 0.000 0.834 0.250- 67 1.89 79 1.89 127 1.89 77 1.90 3 3.08 1 3.09 49 3.09 9 3.09
57 3.09 29 3.09 61 3.09 16 3.09 64 3.09 4 3.10 63 3.10 15 3.10
14 0.000 0.666 0.750- 76 1.89 80 1.89 128 1.89 78 1.90 12 3.08 10 3.09 2 3.09 50 3.09
58 3.09 30 3.09 62 3.09 15 3.09 63 3.09 11 3.10 16 3.10 64 3.10
15 0.125 0.748 1.000- 78 1.89 94 1.89 74 1.89 79 1.90 9 3.08 3 3.09 11 3.09 19 3.09
27 3.09 31 3.09 63 3.09 14 3.09 30 3.09 10 3.10 29 3.10 13 3.10
16 0.125 0.752 0.500- 77 1.89 93 1.89 73 1.89 80 1.90 10 3.08 4 3.09 20 3.09 12 3.09
28 3.09 32 3.09 64 3.09 13 3.09 29 3.09 9 3.10 14 3.10 30 3.10
17 0.375 0.084 0.250- 87 1.89 83 1.89 99 1.89 81 1.90 23 3.08 29 3.09 45 3.09 37 3.09
21 3.09 1 3.09 33 3.09 20 3.09 36 3.09 24 3.10 35 3.10 19 3.10
18 0.375 0.416 0.750- 88 1.89 92 1.89 108 1.89 82 1.90 24 3.08 22 3.09 30 3.09 38 3.09
46 3.09 2 3.09 34 3.09 43 3.09 27 3.09 23 3.10 44 3.10 28 3.10
19 0.250 0.998 1.000- 74 1.89 90 1.89 86 1.89 83 1.90 29 3.08 15 3.09 23 3.09 7 3.09
31 3.09 3 3.09 35 3.09 26 3.09 10 3.09 22 3.10 1 3.10 17 3.10
20 0.250 0.002 0.500- 65 1.89 81 1.89 93 1.89 84 1.90 22 3.08 16 3.09 32 3.09 24 3.09
8 3.09 4 3.09 36 3.09 1 3.09 17 3.09 29 3.10 26 3.10 10 3.10
21 0.250 0.334 0.250- 91 1.89 87 1.89 71 1.89 85 1.90 27 3.08 25 3.09 9 3.09 1 3.09
17 3.09 5 3.09 37 3.09 24 3.09 8 3.09 28 3.10 23 3.10 7 3.10
22 0.250 0.166 0.750- 84 1.89 72 1.89 88 1.89 86 1.90 20 3.08 10 3.09 18 3.09 2 3.09
26 3.09 6 3.09 38 3.09 7 3.09 23 3.09 19 3.10 8 3.10 24 3.10
23 0.375 0.248 1.000- 86 1.89 102 1.89 82 1.89 87 1.90 17 3.08 19 3.09 27 3.09 35 3.09
43 3.09 39 3.09 7 3.09 22 3.09 38 3.09 18 3.10 37 3.10 21 3.10
24 0.375 0.252 0.500- 85 1.89 101 1.89 81 1.89 88 1.90 18 3.08 28 3.09 44 3.09 36 3.09
20 3.09 40 3.09 8 3.09 21 3.09 37 3.09 17 3.10 22 3.10 38 3.10
25 0.375 0.584 0.250- 95 1.89 91 1.89 107 1.89 89 1.90 31 3.08 29 3.09 21 3.09 37 3.09
45 3.09 41 3.09 9 3.09 44 3.09 28 3.09 32 3.10 27 3.10 43 3.10
26 0.375 0.916 0.750- 96 1.89 84 1.89 100 1.89 90 1.90 32 3.08 30 3.09 22 3.09 38 3.09
46 3.09 42 3.09 10 3.09 35 3.09 19 3.09 31 3.10 36 3.10 20 3.10
27 0.250 0.498 1.000- 66 1.89 82 1.89 94 1.89 91 1.90 21 3.08 15 3.09 7 3.09 23 3.09
31 3.09 11 3.09 43 3.09 2 3.09 18 3.09 30 3.10 25 3.10 9 3.10
28 0.250 0.502 0.500- 73 1.89 89 1.89 85 1.89 92 1.90 30 3.08 16 3.09 24 3.09 8 3.09
32 3.09 12 3.09 44 3.09 25 3.09 9 3.09 21 3.10 2 3.10 18 3.10
29 0.250 0.834 0.250- 83 1.89 79 1.89 95 1.89 93 1.90 19 3.08 17 3.09 1 3.09 9 3.09
25 3.09 13 3.09 45 3.09 32 3.09 16 3.09 20 3.10 15 3.10 31 3.10
30 0.250 0.666 0.750- 92 1.89 80 1.89 96 1.89 94 1.90 28 3.08 10 3.09 18 3.09 26 3.09
2 3.09 14 3.09 46 3.09 31 3.09 15 3.09 27 3.10 32 3.10 16 3.10
31 0.375 0.748 1.000- 94 1.89 110 1.89 90 1.89 95 1.90 25 3.08 19 3.09 27 3.09 35 3.09
43 3.09 15 3.09 47 3.09 46 3.09 30 3.09 26 3.10 29 3.10 45 3.10
32 0.375 0.752 0.500- 93 1.89 109 1.89 89 1.89 96 1.90 26 3.08 20 3.09 36 3.09 28 3.09
44 3.09 16 3.09 48 3.09 45 3.09 29 3.09 25 3.10 46 3.10 30 3.10
33 0.625 0.084 0.250- 103 1.89 99 1.89 115 1.89 97 1.90 39 3.08 45 3.09 61 3.09 53 3.09
37 3.09 17 3.09 49 3.09 36 3.09 52 3.09 40 3.10 51 3.10 35 3.10
34 0.625 0.416 0.750- 104 1.89 108 1.89 124 1.89 98 1.90 40 3.08 38 3.09 46 3.09 54 3.09
62 3.09 18 3.09 50 3.09 59 3.09 43 3.09 39 3.10 60 3.10 44 3.10
35 0.500 0.998 1.000- 90 1.89 106 1.89 102 1.89 99 1.90 45 3.08 31 3.09 39 3.09 23 3.09
47 3.09 19 3.09 51 3.09 42 3.09 26 3.09 38 3.10 17 3.10 33 3.10
36 0.500 0.002 0.500- 81 1.89 97 1.89 109 1.89 100 1.90 38 3.08 32 3.09 48 3.09 40 3.09
24 3.09 20 3.09 52 3.09 17 3.09 33 3.09 45 3.10 42 3.10 26 3.10
37 0.500 0.334 0.250- 107 1.89 103 1.89 87 1.89 101 1.90 43 3.08 41 3.09 25 3.09 17 3.09
33 3.09 21 3.09 53 3.09 40 3.09 24 3.09 44 3.10 39 3.10 23 3.10
38 0.500 0.166 0.750- 100 1.89 88 1.89 104 1.89 102 1.90 36 3.08 26 3.09 34 3.09 18 3.09
42 3.09 22 3.09 54 3.09 23 3.09 39 3.09 35 3.10 24 3.10 40 3.10
39 0.625 0.248 1.000- 102 1.89 118 1.89 98 1.89 103 1.90 33 3.08 35 3.09 43 3.09 51 3.09
59 3.09 55 3.09 23 3.09 38 3.09 54 3.09 34 3.10 53 3.10 37 3.10
40 0.625 0.252 0.500- 101 1.89 117 1.89 97 1.89 104 1.90 34 3.08 44 3.09 60 3.09 52 3.09
36 3.09 56 3.09 24 3.09 37 3.09 53 3.09 33 3.10 38 3.10 54 3.10
41 0.625 0.584 0.250- 111 1.89 107 1.89 123 1.89 105 1.90 47 3.08 45 3.09 37 3.09 53 3.09
61 3.09 57 3.09 25 3.09 60 3.09 44 3.09 48 3.10 43 3.10 59 3.10
42 0.625 0.916 0.750- 112 1.89 100 1.89 116 1.89 106 1.90 48 3.08 46 3.09 38 3.09 54 3.09
62 3.09 58 3.09 26 3.09 51 3.09 35 3.09 47 3.10 52 3.10 36 3.10
43 0.500 0.498 1.000- 82 1.89 98 1.89 110 1.89 107 1.90 37 3.08 31 3.09 23 3.09 39 3.09
47 3.09 27 3.09 59 3.09 18 3.09 34 3.09 46 3.10 41 3.10 25 3.10
44 0.500 0.502 0.500- 89 1.89 105 1.89 101 1.89 108 1.90 46 3.08 32 3.09 40 3.09 24 3.09
48 3.09 28 3.09 60 3.09 41 3.09 25 3.09 37 3.10 18 3.10 34 3.10
45 0.500 0.834 0.250- 99 1.89 95 1.89 111 1.89 109 1.90 35 3.08 33 3.09 17 3.09 25 3.09
41 3.09 29 3.09 61 3.09 48 3.09 32 3.09 36 3.10 31 3.10 47 3.10
46 0.500 0.666 0.750- 108 1.89 96 1.89 112 1.89 110 1.90 44 3.08 26 3.09 34 3.09 42 3.09
18 3.09 30 3.09 62 3.09 47 3.09 31 3.09 43 3.10 48 3.10 32 3.10
47 0.625 0.748 1.000- 110 1.89 126 1.89 106 1.89 111 1.90 41 3.08 35 3.09 43 3.09 51 3.09
59 3.09 31 3.09 63 3.09 62 3.09 46 3.09 42 3.10 45 3.10 61 3.10
48 0.625 0.752 0.500- 109 1.89 125 1.89 105 1.89 112 1.90 42 3.08 36 3.09 52 3.09 44 3.09
60 3.09 32 3.09 64 3.09 61 3.09 45 3.09 41 3.10 62 3.10 46 3.10
49 0.875 0.084 0.250- 119 1.89 115 1.89 67 1.89 113 1.90 55 3.08 13 3.09 61 3.09 5 3.09
53 3.09 33 3.09 1 3.09 52 3.09 4 3.09 56 3.10 51 3.10 3 3.10
50 0.875 0.416 0.750- 120 1.89 76 1.89 124 1.89 114 1.90 56 3.08 14 3.09 54 3.09 6 3.09
62 3.09 34 3.09 2 3.09 59 3.09 11 3.09 55 3.10 60 3.10 12 3.10
51 0.750 0.998 1.000- 106 1.89 122 1.89 118 1.89 115 1.90 61 3.08 47 3.09 55 3.09 39 3.09
63 3.09 35 3.09 3 3.09 42 3.09 58 3.09 54 3.10 49 3.10 33 3.10
52 0.750 0.002 0.500- 97 1.89 113 1.89 125 1.89 116 1.90 54 3.08 48 3.09 64 3.09 56 3.09
40 3.09 36 3.09 4 3.09 49 3.09 33 3.09 61 3.10 42 3.10 58 3.10
53 0.750 0.334 0.250- 123 1.89 119 1.89 103 1.89 117 1.90 59 3.08 57 3.09 41 3.09 33 3.09
49 3.09 5 3.09 37 3.09 40 3.09 56 3.09 60 3.10 39 3.10 55 3.10
54 0.750 0.166 0.750- 116 1.89 104 1.89 120 1.89 118 1.90 52 3.08 42 3.09 50 3.09 34 3.09
58 3.09 6 3.09 38 3.09 55 3.09 39 3.09 51 3.10 56 3.10 40 3.10
55 0.875 0.248 1.000- 70 1.89 118 1.89 114 1.89 119 1.90 49 3.08 11 3.09 3 3.09 51 3.09
59 3.09 39 3.09 7 3.09 54 3.09 6 3.09 50 3.10 5 3.10 53 3.10
56 0.875 0.252 0.500- 69 1.89 117 1.89 113 1.89 120 1.90 50 3.08 12 3.09 60 3.09 52 3.09
4 3.09 40 3.09 8 3.09 53 3.09 5 3.09 49 3.10 54 3.10 6 3.10
57 0.875 0.584 0.250- 127 1.89 123 1.89 75 1.89 121 1.90 63 3.08 13 3.09 53 3.09 61 3.09
5 3.09 41 3.09 9 3.09 12 3.09 60 3.09 64 3.10 11 3.10 59 3.10
58 0.875 0.916 0.750- 128 1.89 116 1.89 68 1.89 122 1.90 64 3.08 14 3.09 54 3.09 62 3.09
6 3.09 42 3.09 10 3.09 51 3.09 3 3.09 63 3.10 4 3.10 52 3.10
59 0.750 0.498 1.000- 98 1.89 114 1.89 126 1.89 123 1.90 53 3.08 47 3.09 39 3.09 55 3.09
63 3.09 11 3.09 43 3.09 50 3.09 34 3.09 62 3.10 41 3.10 57 3.10
60 0.750 0.502 0.500- 105 1.89 121 1.89 117 1.89 124 1.90 62 3.08 48 3.09 56 3.09 40 3.09
64 3.09 12 3.09 44 3.09 41 3.09 57 3.09 53 3.10 50 3.10 34 3.10
61 0.750 0.834 0.250- 115 1.89 111 1.89 127 1.89 125 1.90 51 3.08 49 3.09 33 3.09 41 3.09
57 3.09 45 3.09 13 3.09 48 3.09 64 3.09 52 3.10 63 3.10 47 3.10
62 0.750 0.666 0.750- 124 1.89 112 1.89 128 1.89 126 1.90 60 3.08 42 3.09 50 3.09 58 3.09
34 3.09 46 3.09 14 3.09 47 3.09 63 3.09 59 3.10 48 3.10 64 3.10
63 0.875 0.748 1.000- 78 1.89 126 1.89 122 1.89 127 1.90 57 3.08 11 3.09 51 3.09 3 3.09
59 3.09 47 3.09 15 3.09 14 3.09 62 3.09 58 3.10 61 3.10 13 3.10
64 0.875 0.752 0.500- 77 1.89 125 1.89 121 1.89 128 1.90 58 3.08 52 3.09 4 3.09 12 3.09
60 3.09 48 3.09 16 3.09 13 3.09 61 3.09 57 3.10 14 3.10 62 3.10
65 0.125 0.085 0.438- 4 1.89 20 1.89 8 1.89 1 1.90
66 0.125 0.415 0.938- 11 1.89 27 1.89 7 1.89 2 1.90
67 0.000 0.001 0.187- 13 1.89 1 1.89 49 1.89 3 1.90
68 0.000 0.999 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 0.165 0.938- 7 1.89 55 1.89 3 1.89 6 1.90
71 0.125 0.251 0.187- 1 1.89 5 1.89 21 1.89 7 1.90
72 0.125 0.249 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 0.915 0.938- 3 1.89 19 1.89 15 1.89 10 1.90
75 0.000 0.501 0.187- 5 1.89 9 1.89 57 1.89 11 1.90
76 0.000 0.499 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 0.665 0.938- 15 1.89 63 1.89 11 1.89 14 1.90
79 0.125 0.751 0.187- 9 1.89 13 1.89 29 1.89 15 1.90
80 0.125 0.749 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 0.415 0.938- 27 1.89 43 1.89 23 1.89 18 1.90
83 0.250 0.001 0.187- 29 1.89 17 1.89 1 1.89 19 1.90
84 0.250 0.999 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 0.165 0.938- 7 1.89 23 1.89 19 1.89 22 1.90
87 0.375 0.251 0.187- 17 1.89 21 1.89 37 1.89 23 1.90
88 0.375 0.249 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 0.915 0.938- 19 1.89 35 1.89 31 1.89 26 1.90
91 0.250 0.501 0.187- 21 1.89 9 1.89 25 1.89 27 1.90
92 0.250 0.499 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 0.665 0.938- 15 1.89 31 1.89 27 1.89 30 1.90
95 0.375 0.751 0.187- 25 1.89 29 1.89 45 1.89 31 1.90
96 0.375 0.749 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 0.415 0.938- 43 1.89 59 1.89 39 1.89 34 1.90
99 0.500 0.001 0.187- 45 1.89 33 1.89 17 1.89 35 1.90
100 0.500 0.999 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 0.165 0.938- 23 1.89 39 1.89 35 1.89 38 1.90
103 0.625 0.251 0.187- 33 1.89 37 1.89 53 1.89 39 1.90
104 0.625 0.249 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 0.915 0.938- 35 1.89 51 1.89 47 1.89 42 1.90
107 0.500 0.501 0.187- 37 1.89 25 1.89 41 1.89 43 1.90
108 0.500 0.499 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 0.665 0.938- 31 1.89 47 1.89 43 1.89 46 1.90
111 0.625 0.751 0.187- 41 1.89 45 1.89 61 1.89 47 1.90
112 0.625 0.749 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 0.415 0.938- 11 1.89 59 1.89 55 1.89 50 1.90
115 0.750 0.001 0.187- 61 1.89 49 1.89 33 1.89 51 1.90
116 0.750 0.999 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 0.165 0.938- 39 1.89 55 1.89 51 1.89 54 1.90
119 0.875 0.251 0.187- 49 1.89 5 1.89 53 1.89 55 1.90
120 0.875 0.249 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 0.915 0.938- 3 1.89 51 1.89 63 1.89 58 1.90
123 0.750 0.501 0.187- 53 1.89 41 1.89 57 1.89 59 1.90
124 0.750 0.499 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 0.665 0.938- 47 1.89 63 1.89 59 1.89 62 1.90
127 0.875 0.751 0.187- 57 1.89 13 1.89 61 1.89 63 1.90
128 0.875 0.749 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 0.084214700 0.249906000
0.125000000 0.415785000 0.749906000
0.000000000 0.998130000 0.999848000
0.000000000 0.001869760 0.499848000
0.000000000 0.334215000 0.249906000
0.000000000 0.165785000 0.749906000
0.125000000 0.248130000 0.999848000
0.125000000 0.251870000 0.499848000
0.125000000 0.584215000 0.249906000
0.125000000 0.915785000 0.749906000
0.000000000 0.498130000 0.999848000
0.000000000 0.501870000 0.499848000
0.000000000 0.834215000 0.249906000
0.000000000 0.665785000 0.749906000
0.125000000 0.748130000 0.999848000
0.125000000 0.751870000 0.499848000
0.375000000 0.084214700 0.249906000
0.375000000 0.415785000 0.749906000
0.250000000 0.998130000 0.999848000
0.250000000 0.001869760 0.499848000
0.250000000 0.334215000 0.249906000
0.250000000 0.165785000 0.749906000
0.375000000 0.248130000 0.999848000
0.375000000 0.251870000 0.499848000
0.375000000 0.584215000 0.249906000
0.375000000 0.915785000 0.749906000
0.250000000 0.498130000 0.999848000
0.250000000 0.501870000 0.499848000
0.250000000 0.834215000 0.249906000
0.250000000 0.665785000 0.749906000
0.375000000 0.748130000 0.999848000
0.375000000 0.751870000 0.499848000
0.625000000 0.084214700 0.249906000
0.625000000 0.415785000 0.749906000
0.500000000 0.998130000 0.999848000
0.500000000 0.001869760 0.499848000
0.500000000 0.334215000 0.249906000
0.500000000 0.165785000 0.749906000
0.625000000 0.248130000 0.999848000
0.625000000 0.251870000 0.499848000
0.625000000 0.584215000 0.249906000
0.625000000 0.915785000 0.749906000
0.500000000 0.498130000 0.999848000
0.500000000 0.501870000 0.499848000
0.500000000 0.834215000 0.249906000
0.500000000 0.665785000 0.749906000
0.625000000 0.748130000 0.999848000
0.625000000 0.751870000 0.499848000
0.875000000 0.084214700 0.249906000
0.875000000 0.415785000 0.749906000
0.750000000 0.998130000 0.999848000
0.750000000 0.001869760 0.499848000
0.750000000 0.334215000 0.249906000
0.750000000 0.165785000 0.749906000
0.875000000 0.248130000 0.999848000
0.875000000 0.251870000 0.499848000
0.875000000 0.584215000 0.249906000
0.875000000 0.915785000 0.749906000
0.750000000 0.498130000 0.999848000
0.750000000 0.501870000 0.499848000
0.750000000 0.834215000 0.249906000
0.750000000 0.665785000 0.749906000
0.875000000 0.748130000 0.999848000
0.875000000 0.751870000 0.499848000
0.125000000 0.085188600 0.437941000
0.125000000 0.414811000 0.937941000
0.000000000 0.000570000 0.187297000
0.000000000 0.999428432 0.687297000
0.000000000 0.335189000 0.437941000
0.000000000 0.164811000 0.937941000
0.125000000 0.250572000 0.187297000
0.125000000 0.249428000 0.687297000
0.125000000 0.585189000 0.437941000
0.125000000 0.914811000 0.937941000
0.000000000 0.500572000 0.187297000
0.000000000 0.499428000 0.687297000
0.000000000 0.835189000 0.437941000
0.000000000 0.664811000 0.937941000
0.125000000 0.750572000 0.187297000
0.125000000 0.749428000 0.687297000
0.375000000 0.085188600 0.437941000
0.375000000 0.414811000 0.937941000
0.250000000 0.000570000 0.187297000
0.250000000 0.999428432 0.687297000
0.250000000 0.335189000 0.437941000
0.250000000 0.164811000 0.937941000
0.375000000 0.250572000 0.187297000
0.375000000 0.249428000 0.687297000
0.375000000 0.585189000 0.437941000
0.375000000 0.914811000 0.937941000
0.250000000 0.500572000 0.187297000
0.250000000 0.499428000 0.687297000
0.250000000 0.835189000 0.437941000
0.250000000 0.664811000 0.937941000
0.375000000 0.750572000 0.187297000
0.375000000 0.749428000 0.687297000
0.625000000 0.085188600 0.437941000
0.625000000 0.414811000 0.937941000
0.500000000 0.000570000 0.187297000
0.500000000 0.999428432 0.687297000
0.500000000 0.335189000 0.437941000
0.500000000 0.164811000 0.937941000
0.625000000 0.250572000 0.187297000
0.625000000 0.249428000 0.687297000
0.625000000 0.585189000 0.437941000
0.625000000 0.914811000 0.937941000
0.500000000 0.500572000 0.187297000
0.500000000 0.499428000 0.687297000
0.500000000 0.835189000 0.437941000
0.500000000 0.664811000 0.937941000
0.625000000 0.750572000 0.187297000
0.625000000 0.749428000 0.687297000
0.875000000 0.085188600 0.437941000
0.875000000 0.414811000 0.937941000
0.750000000 0.000570000 0.187297000
0.750000000 0.999428432 0.687297000
0.750000000 0.335189000 0.437941000
0.750000000 0.164811000 0.937941000
0.875000000 0.250572000 0.187297000
0.875000000 0.249428000 0.687297000
0.875000000 0.585189000 0.437941000
0.875000000 0.914811000 0.937941000
0.750000000 0.500572000 0.187297000
0.750000000 0.499428000 0.687297000
0.750000000 0.835189000 0.437941000
0.750000000 0.664811000 0.937941000
0.875000000 0.750572000 0.187297000
0.875000000 0.749428000 0.687297000
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 0.08421470 0.24990600
0.12500000 0.41578500 0.74990600
0.00000000 0.99813000 0.99984800
0.00000000 0.00186976 0.49984800
0.00000000 0.33421500 0.24990600
0.00000000 0.16578500 0.74990600
0.12500000 0.24813000 0.99984800
0.12500000 0.25187000 0.49984800
0.12500000 0.58421500 0.24990600
0.12500000 0.91578500 0.74990600
0.00000000 0.49813000 0.99984800
0.00000000 0.50187000 0.49984800
0.00000000 0.83421500 0.24990600
0.00000000 0.66578500 0.74990600
0.12500000 0.74813000 0.99984800
0.12500000 0.75187000 0.49984800
0.37500000 0.08421470 0.24990600
0.37500000 0.41578500 0.74990600
0.25000000 0.99813000 0.99984800
0.25000000 0.00186976 0.49984800
0.25000000 0.33421500 0.24990600
0.25000000 0.16578500 0.74990600
0.37500000 0.24813000 0.99984800
0.37500000 0.25187000 0.49984800
0.37500000 0.58421500 0.24990600
0.37500000 0.91578500 0.74990600
0.25000000 0.49813000 0.99984800
0.25000000 0.50187000 0.49984800
0.25000000 0.83421500 0.24990600
0.25000000 0.66578500 0.74990600
0.37500000 0.74813000 0.99984800
0.37500000 0.75187000 0.49984800
0.62500000 0.08421470 0.24990600
0.62500000 0.41578500 0.74990600
0.50000000 0.99813000 0.99984800
0.50000000 0.00186976 0.49984800
0.50000000 0.33421500 0.24990600
0.50000000 0.16578500 0.74990600
0.62500000 0.24813000 0.99984800
0.62500000 0.25187000 0.49984800
0.62500000 0.58421500 0.24990600
0.62500000 0.91578500 0.74990600
0.50000000 0.49813000 0.99984800
0.50000000 0.50187000 0.49984800
0.50000000 0.83421500 0.24990600
0.50000000 0.66578500 0.74990600
0.62500000 0.74813000 0.99984800
0.62500000 0.75187000 0.49984800
0.87500000 0.08421470 0.24990600
0.87500000 0.41578500 0.74990600
0.75000000 0.99813000 0.99984800
0.75000000 0.00186976 0.49984800
0.75000000 0.33421500 0.24990600
0.75000000 0.16578500 0.74990600
0.87500000 0.24813000 0.99984800
0.87500000 0.25187000 0.49984800
0.87500000 0.58421500 0.24990600
0.87500000 0.91578500 0.74990600
0.75000000 0.49813000 0.99984800
0.75000000 0.50187000 0.49984800
0.75000000 0.83421500 0.24990600
0.75000000 0.66578500 0.74990600
0.87500000 0.74813000 0.99984800
0.87500000 0.75187000 0.49984800
0.12500000 0.08518860 0.43794100
0.12500000 0.41481100 0.93794100
0.00000000 0.00057000 0.18729700
0.00000000 0.99942843 0.68729700
0.00000000 0.33518900 0.43794100
0.00000000 0.16481100 0.93794100
0.12500000 0.25057200 0.18729700
0.12500000 0.24942800 0.68729700
0.12500000 0.58518900 0.43794100
0.12500000 0.91481100 0.93794100
0.00000000 0.50057200 0.18729700
0.00000000 0.49942800 0.68729700
0.00000000 0.83518900 0.43794100
0.00000000 0.66481100 0.93794100
0.12500000 0.75057200 0.18729700
0.12500000 0.74942800 0.68729700
0.37500000 0.08518860 0.43794100
0.37500000 0.41481100 0.93794100
0.25000000 0.00057000 0.18729700
0.25000000 0.99942843 0.68729700
0.25000000 0.33518900 0.43794100
0.25000000 0.16481100 0.93794100
0.37500000 0.25057200 0.18729700
0.37500000 0.24942800 0.68729700
0.37500000 0.58518900 0.43794100
0.37500000 0.91481100 0.93794100
0.25000000 0.50057200 0.18729700
0.25000000 0.49942800 0.68729700
0.25000000 0.83518900 0.43794100
0.25000000 0.66481100 0.93794100
0.37500000 0.75057200 0.18729700
0.37500000 0.74942800 0.68729700
0.62500000 0.08518860 0.43794100
0.62500000 0.41481100 0.93794100
0.50000000 0.00057000 0.18729700
0.50000000 0.99942843 0.68729700
0.50000000 0.33518900 0.43794100
0.50000000 0.16481100 0.93794100
0.62500000 0.25057200 0.18729700
0.62500000 0.24942800 0.68729700
0.62500000 0.58518900 0.43794100
0.62500000 0.91481100 0.93794100
0.50000000 0.50057200 0.18729700
0.50000000 0.49942800 0.68729700
0.50000000 0.83518900 0.43794100
0.50000000 0.66481100 0.93794100
0.62500000 0.75057200 0.18729700
0.62500000 0.74942800 0.68729700
0.87500000 0.08518860 0.43794100
0.87500000 0.41481100 0.93794100
0.75000000 0.00057000 0.18729700
0.75000000 0.99942843 0.68729700
0.75000000 0.33518900 0.43794100
0.75000000 0.16481100 0.93794100
0.87500000 0.25057200 0.18729700
0.87500000 0.24942800 0.68729700
0.87500000 0.58518900 0.43794100
0.87500000 0.91481100 0.93794100
0.75000000 0.50057200 0.18729700
0.75000000 0.49942800 0.68729700
0.75000000 0.83518900 0.43794100
0.75000000 0.66481100 0.93794100
0.87500000 0.75057200 0.18729700
0.87500000 0.74942800 0.68729700
position of ions in cartesian coordinates (Angst):
1.54402500 0.90086991 2.52649968
1.54402500 4.44777688 7.58139968
0.00000000 10.67729605 10.10826331
0.00000000 0.02000138 5.05336331
0.00000000 3.57519812 2.52649968
0.00000000 1.77345188 7.58139968
1.54402500 2.65432105 10.10826331
1.54402500 2.69432895 5.05336331
1.54402500 6.24952312 2.52649968
1.54402500 9.79642688 7.58139968
0.00000000 5.32864605 10.10826331
0.00000000 5.36865395 5.05336331
0.00000000 8.92384812 2.52649968
0.00000000 7.12210188 7.58139968
1.54402500 8.00297105 10.10826331
1.54402500 8.04297895 5.05336331
4.63207500 0.90086991 2.52649968
4.63207500 4.44777688 7.58139968
3.08805000 10.67729605 10.10826331
3.08805000 0.02000138 5.05336331
3.08805000 3.57519812 2.52649968
3.08805000 1.77345188 7.58139968
4.63207500 2.65432105 10.10826331
4.63207500 2.69432895 5.05336331
4.63207500 6.24952312 2.52649968
4.63207500 9.79642688 7.58139968
3.08805000 5.32864605 10.10826331
3.08805000 5.36865395 5.05336331
3.08805000 8.92384812 2.52649968
3.08805000 7.12210188 7.58139968
4.63207500 8.00297105 10.10826331
4.63207500 8.04297895 5.05336331
7.72012500 0.90086991 2.52649968
7.72012500 4.44777688 7.58139968
6.17610000 10.67729605 10.10826331
6.17610000 0.02000138 5.05336331
6.17610000 3.57519812 2.52649968
6.17610000 1.77345188 7.58139968
7.72012500 2.65432105 10.10826331
7.72012500 2.69432895 5.05336331
7.72012500 6.24952312 2.52649968
7.72012500 9.79642688 7.58139968
6.17610000 5.32864605 10.10826331
6.17610000 5.36865395 5.05336331
6.17610000 8.92384812 2.52649968
6.17610000 7.12210188 7.58139968
7.72012500 8.00297105 10.10826331
7.72012500 8.04297895 5.05336331
10.80817500 0.90086991 2.52649968
10.80817500 4.44777688 7.58139968
9.26415000 10.67729605 10.10826331
9.26415000 0.02000138 5.05336331
9.26415000 3.57519812 2.52649968
9.26415000 1.77345188 7.58139968
10.80817500 2.65432105 10.10826331
10.80817500 2.69432895 5.05336331
10.80817500 6.24952312 2.52649968
10.80817500 9.79642688 7.58139968
9.26415000 5.32864605 10.10826331
9.26415000 5.36865395 5.05336331
9.26415000 8.92384812 2.52649968
9.26415000 7.12210188 7.58139968
10.80817500 8.00297105 10.10826331
10.80817500 8.04297895 5.05336331
1.54402500 0.91128801 4.42749592
1.54402500 4.43735771 9.48239592
0.00000000 0.00609746 1.89353521
0.00000000 10.69118577 6.94843521
0.00000000 3.58561729 4.42749592
0.00000000 1.76303271 9.48239592
1.54402500 2.68044386 1.89353521
1.54402500 2.66820614 6.94843521
1.54402500 6.25994229 4.42749592
1.54402500 9.78600771 9.48239592
0.00000000 5.35476886 1.89353521
0.00000000 5.34253114 6.94843521
0.00000000 8.93426729 4.42749592
0.00000000 7.11168271 9.48239592
1.54402500 8.02909386 1.89353521
1.54402500 8.01685614 6.94843521
4.63207500 0.91128801 4.42749592
4.63207500 4.43735771 9.48239592
3.08805000 0.00609746 1.89353521
3.08805000 10.69118577 6.94843521
3.08805000 3.58561729 4.42749592
3.08805000 1.76303271 9.48239592
4.63207500 2.68044386 1.89353521
4.63207500 2.66820614 6.94843521
4.63207500 6.25994229 4.42749592
4.63207500 9.78600771 9.48239592
3.08805000 5.35476886 1.89353521
3.08805000 5.34253114 6.94843521
3.08805000 8.93426729 4.42749592
3.08805000 7.11168271 9.48239592
4.63207500 8.02909386 1.89353521
4.63207500 8.01685614 6.94843521
7.72012500 0.91128801 4.42749592
7.72012500 4.43735771 9.48239592
6.17610000 0.00609746 1.89353521
6.17610000 10.69118577 6.94843521
6.17610000 3.58561729 4.42749592
6.17610000 1.76303271 9.48239592
7.72012500 2.68044386 1.89353521
7.72012500 2.66820614 6.94843521
7.72012500 6.25994229 4.42749592
7.72012500 9.78600771 9.48239592
6.17610000 5.35476886 1.89353521
6.17610000 5.34253114 6.94843521
6.17610000 8.93426729 4.42749592
6.17610000 7.11168271 9.48239592
7.72012500 8.02909386 1.89353521
7.72012500 8.01685614 6.94843521
10.80817500 0.91128801 4.42749592
10.80817500 4.43735771 9.48239592
9.26415000 0.00609746 1.89353521
9.26415000 10.69118577 6.94843521
9.26415000 3.58561729 4.42749592
9.26415000 1.76303271 9.48239592
10.80817500 2.68044386 1.89353521
10.80817500 2.66820614 6.94843521
10.80817500 6.25994229 4.42749592
10.80817500 9.78600771 9.48239592
9.26415000 5.35476886 1.89353521
9.26415000 5.34253114 6.94843521
9.26415000 8.93426729 4.42749592
9.26415000 7.11168271 9.48239592
10.80817500 8.02909386 1.89353521
10.80817500 8.01685614 6.94843521
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 24247
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 24248
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 24261
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 24297
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 24297
k-point 6 : 0.0000 0.0000 0.3333 plane waves: 24299
k-point 7 : 0.3333 0.0000 0.3333 plane waves: 24272
k-point 8 : -0.3333 0.0000 0.3333 plane waves: 24272
k-point 9 : 0.0000 0.3333 0.3333 plane waves: 24251
k-point 10 : 0.0000-0.3333 0.3333 plane waves: 24251
k-point 11 : 0.3333 0.3333 0.3333 plane waves: 24258
k-point 12 : -0.3333-0.3333 0.3333 plane waves: 24258
k-point 13 : -0.3333 0.3333-0.3333 plane waves: 24258
k-point 14 : 0.3333-0.3333-0.3333 plane waves: 24258
maximum and minimum number of plane-waves per node : 24299 24247
maximum number of plane-waves: 24299
maximum index in each direction:
IXMAX= 20 IYMAX= 17 IZMAX= 16
IXMIN= -20 IYMIN= -17 IZMIN= -16
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 2261005. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 93308. kBytes
fftplans : 113644. kBytes
grid : 202836. kBytes
one-center: 393. kBytes
wavefun : 1820824. kBytes
INWAV: cpu time 0.9843: real time 1.3863
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 10016 (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 0.0752: real time 0.0751
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.1032: real time 0.1050
SETDIJ: cpu time 0.0790: real time 0.0788
EDDAV: cpu time 34.1318: real time 34.1711
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 1.5703: real time 1.5702
MIXING: cpu time 0.0416: real time 0.0413
--------------------------------------------
LOOP: cpu time 35.9313: real time 35.9716
eigenvalue-minimisations : 10493
total energy-change (2. order) :-0.9529435E+03 (-0.1154616E+03)
number of electron 512.0000077 magnetization
augmentation part -8.0726124 magnetization
Broyden mixing:
rms(total) = 0.19678E+01 rms(broyden)= 0.19676E+01
rms(prec ) = 0.19935E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.49276117
-Hartree energ DENC = -2058.63120408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.04351270
PAW double counting = 84569.52551803 -83490.89694630
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1105.96855960
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.94352367 eV
energy without entropy = -952.94352367 energy(sigma->0) = -952.94352367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
POTLOK: cpu time 0.0785: real time 0.0785
SETDIJ: cpu time 0.0785: real time 0.0787
EDDAV: cpu time 34.1777: real time 34.2041
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 1.5327: real time 1.5335
MIXING: cpu time 0.0321: real time 0.0322
--------------------------------------------
LOOP: cpu time 35.9049: real time 35.9323
eigenvalue-minimisations : 10600
total energy-change (2. order) :-0.1137177E+02 (-0.1207764E+02)
number of electron 512.0000081 magnetization
augmentation part -7.8045351 magnetization
Broyden mixing:
rms(total) = 0.15584E+01 rms(broyden)= 0.15584E+01
rms(prec ) = 0.15709E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6624
1.6624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.49276117
-Hartree energ DENC = -2039.76095018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.72979467
PAW double counting = 80022.05597544 -78943.27695555
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1076.88980594
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.31529330 eV
energy without entropy = -964.31529330 energy(sigma->0) = -964.31529330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
POTLOK: cpu time 0.0842: real time 0.0843
SETDIJ: cpu time 0.0849: real time 0.0850
EDDAV: cpu time 34.1244: real time 34.1456
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 1.5368: real time 1.5366
MIXING: cpu time 0.0333: real time 0.0333
--------------------------------------------
LOOP: cpu time 35.8687: real time 35.8900
eigenvalue-minimisations : 10533
total energy-change (2. order) : 0.1136158E+00 (-0.2763728E+00)
number of electron 512.0000080 magnetization
augmentation part -7.8942786 magnetization
Broyden mixing:
rms(total) = 0.58708E+00 rms(broyden)= 0.58708E+00
rms(prec ) = 0.58819E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7441
0.9725 2.5157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.49276117
-Hartree energ DENC = -2060.06974200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.23636487
PAW double counting = 71035.91618694 -69957.51104768
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1096.17952403
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.20167746 eV
energy without entropy = -964.20167746 energy(sigma->0) = -964.20167746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
POTLOK: cpu time 0.0830: real time 0.0830
SETDIJ: cpu time 0.0817: real time 0.0817
EDDAV: cpu time 35.3821: real time 35.4032
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 1.5342: real time 1.5345
MIXING: cpu time 0.0467: real time 0.0469
--------------------------------------------
LOOP: cpu time 37.1330: real time 37.1546
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.2688530E-01 (-0.3046699E-01)
number of electron 512.0000080 magnetization
augmentation part -7.9159902 magnetization
Broyden mixing:
rms(total) = 0.77458E-01 rms(broyden)= 0.77454E-01
rms(prec ) = 0.90391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6552
2.3619 0.9613 1.6424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.49276117
-Hartree energ DENC = -2062.31252938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.40488935
PAW double counting = 65889.16707434 -64810.96691705
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1098.43188362
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.22856276 eV
energy without entropy = -964.22856276 energy(sigma->0) = -964.22856276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
POTLOK: cpu time 0.0794: real time 0.0793
SETDIJ: cpu time 0.0833: real time 0.0832
EDDAV: cpu time 33.8325: real time 33.8567
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 1.5094: real time 1.5093
MIXING: cpu time 0.0496: real time 0.0498
--------------------------------------------
LOOP: cpu time 35.5593: real time 35.5834
eigenvalue-minimisations : 10408
total energy-change (2. order) : 0.1377006E-01 (-0.9433493E-02)
number of electron 512.0000080 magnetization
augmentation part -7.8710124 magnetization
Broyden mixing:
rms(total) = 0.33531E-01 rms(broyden)= 0.33522E-01
rms(prec ) = 0.35662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5876
2.5906 0.9710 1.3944 1.3944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.49276117
-Hartree energ DENC = -2056.49816363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.96392811
PAW double counting = 66021.00885460 -64942.77963342
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1093.04318527
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21479270 eV
energy without entropy = -964.21479270 energy(sigma->0) = -964.21479270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0806: real time 0.0806
SETDIJ: cpu time 0.0806: real time 0.0806
EDDAV: cpu time 33.9525: real time 33.9775
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 1.5327: real time 1.5328
MIXING: cpu time 0.0432: real time 0.0433
--------------------------------------------
LOOP: cpu time 35.6949: real time 35.7202
eigenvalue-minimisations : 10383
total energy-change (2. order) : 0.1218225E-03 (-0.1187777E-02)
number of electron 512.0000080 magnetization
augmentation part -7.8825254 magnetization
Broyden mixing:
rms(total) = 0.10046E-01 rms(broyden)= 0.10044E-01
rms(prec ) = 0.10955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4884
2.5219 1.4002 1.0136 1.2532 1.2532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.49276117
-Hartree energ DENC = -2058.49752605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11442680
PAW double counting = 65789.83785304 -64711.61911609
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.90265504
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21467088 eV
energy without entropy = -964.21467088 energy(sigma->0) = -964.21467088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0844: real time 0.0841
SETDIJ: cpu time 0.0804: real time 0.0804
EDDAV: cpu time 34.8535: real time 34.8828
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 1.5497: real time 1.5498
MIXING: cpu time 0.0563: real time 0.0564
--------------------------------------------
LOOP: cpu time 36.6298: real time 36.6590
eigenvalue-minimisations : 10768
total energy-change (2. order) : 0.7732851E-04 (-0.8176718E-04)
number of electron 512.0000080 magnetization
augmentation part -7.8820140 magnetization
Broyden mixing:
rms(total) = 0.32843E-02 rms(broyden)= 0.32838E-02
rms(prec ) = 0.34520E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
2.5522 1.7470 1.2938 1.2938 0.8829 1.0507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.49276117
-Hartree energ DENC = -2058.18632944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09233858
PAW double counting = 65848.05126931 -64769.82684346
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.60793509
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21459355 eV
energy without entropy = -964.21459355 energy(sigma->0) = -964.21459355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0865: real time 0.0866
SETDIJ: cpu time 0.0797: real time 0.0795
EDDAV: cpu time 34.0061: real time 34.0306
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 1.5504: real time 1.5519
MIXING: cpu time 0.0376: real time 0.0376
--------------------------------------------
LOOP: cpu time 35.7657: real time 35.7916
eigenvalue-minimisations : 10392
total energy-change (2. order) :-0.6537575E-05 (-0.8709108E-05)
number of electron 512.0000080 magnetization
augmentation part -7.8817807 magnetization
Broyden mixing:
rms(total) = 0.14492E-02 rms(broyden)= 0.14490E-02
rms(prec ) = 0.15673E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4230
2.5458 1.6431 1.6431 0.9853 0.9853 1.0794 1.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.49276117
-Hartree energ DENC = -2058.15644284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09054412
PAW double counting = 65845.60447369 -64767.37839091
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.57817949
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21460008 eV
energy without entropy = -964.21460008 energy(sigma->0) = -964.21460008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0870: real time 0.0871
SETDIJ: cpu time 0.0822: real time 0.0823
EDDAV: cpu time 34.9151: real time 34.9425
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 1.5450: real time 1.5449
MIXING: cpu time 0.0313: real time 0.0313
--------------------------------------------
LOOP: cpu time 36.6659: real time 36.6934
eigenvalue-minimisations : 10776
total energy-change (2. order) : 0.1514673E-05 (-0.7966206E-06)
number of electron 512.0000080 magnetization
augmentation part -7.8818536 magnetization
Broyden mixing:
rms(total) = 0.64197E-03 rms(broyden)= 0.64195E-03
rms(prec ) = 0.68239E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4415
2.5640 1.8557 1.8557 1.1915 1.1915 0.9141 0.9796 0.9796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.49276117
-Hartree energ DENC = -2058.16648117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09161849
PAW double counting = 65852.48747707 -64774.26058626
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.58633693
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21459857 eV
energy without entropy = -964.21459857 energy(sigma->0) = -964.21459857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0838: real time 0.0839
SETDIJ: cpu time 0.0797: real time 0.0797
EDDAV: cpu time 35.2120: real time 35.2344
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 1.4841: real time 1.4838
MIXING: cpu time 0.0465: real time 0.0466
--------------------------------------------
LOOP: cpu time 36.9114: real time 36.9337
eigenvalue-minimisations : 10903
total energy-change (2. order) :-0.8914253E-07 (-0.2310068E-06)
number of electron 512.0000080 magnetization
augmentation part -7.8817460 magnetization
Broyden mixing:
rms(total) = 0.28830E-03 rms(broyden)= 0.28824E-03
rms(prec ) = 0.29944E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4746
2.5763 2.5763 1.4915 1.4915 1.1167 1.1167 0.9403 0.9812 0.9812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.49276117
-Hartree energ DENC = -2058.15501284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09098656
PAW double counting = 65855.06420969 -64776.83677800
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.57495956
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21459866 eV
energy without entropy = -964.21459866 energy(sigma->0) = -964.21459866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0805: real time 0.0804
SETDIJ: cpu time 0.0775: real time 0.0774
EDDAV: cpu time 33.9298: real time 33.9591
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 1.5572: real time 1.5588
MIXING: cpu time 0.0366: real time 0.0367
--------------------------------------------
LOOP: cpu time 35.6867: real time 35.7176
eigenvalue-minimisations : 10472
total energy-change (2. order) : 0.1810031E-07 (-0.1931711E-07)
number of electron 512.0000080 magnetization
augmentation part -7.8816681 magnetization
Broyden mixing:
rms(total) = 0.96716E-04 rms(broyden)= 0.96693E-04
rms(prec ) = 0.10759E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4925
2.7563 2.5511 1.6571 1.6571 1.2022 1.2022 0.9491 0.9491 1.0003 1.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.49276117
-Hartree energ DENC = -2058.14510898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09038336
PAW double counting = 65857.90537438 -64779.67758189
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.56529812
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21459864 eV
energy without entropy = -964.21459864 energy(sigma->0) = -964.21459864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0835: real time 0.0836
SETDIJ: cpu time 0.0819: real time 0.0820
EDDAV: cpu time 34.7954: real time 34.8248
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 1.5310: real time 1.5321
MIXING: cpu time 0.0641: real time 0.0643
--------------------------------------------
LOOP: cpu time 36.5614: real time 36.5924
eigenvalue-minimisations : 10750
total energy-change (2. order) : 0.6233040E-07 (-0.7615988E-08)
number of electron 512.0000080 magnetization
augmentation part -7.8816901 magnetization
Broyden mixing:
rms(total) = 0.29187E-04 rms(broyden)= 0.29184E-04
rms(prec ) = 0.31714E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4328
2.7361 2.5277 1.7308 1.7308 1.1799 1.1799 0.9695 0.9695 1.0485 1.0485
0.6394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.49276117
-Hartree energ DENC = -2058.14879789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09068464
PAW double counting = 65857.51215131 -64779.28439607
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.56872305
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21459858 eV
energy without entropy = -964.21459858 energy(sigma->0) = -964.21459858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0915: real time 0.0916
SETDIJ: cpu time 0.0834: real time 0.0835
EDDAV: cpu time 33.1526: real time 33.1897
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 1.4696: real time 1.4692
MIXING: cpu time 0.0257: real time 0.0258
--------------------------------------------
LOOP: cpu time 34.8282: real time 34.8652
eigenvalue-minimisations : 10039
total energy-change (2. order) : 0.7164090E-08 (-0.1556600E-08)
number of electron 512.0000080 magnetization
augmentation part -7.8816947 magnetization
Broyden mixing:
rms(total) = 0.20776E-04 rms(broyden)= 0.20772E-04
rms(prec ) = 0.23631E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4537
2.7879 2.5095 2.1536 1.6018 1.1947 1.1947 1.3007 1.0083 1.0083 0.8973
0.8936 0.8936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.49276117
-Hartree energ DENC = -2058.14974259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09075604
PAW double counting = 65857.36993518 -64779.14220417
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.56962060
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21459857 eV
energy without entropy = -964.21459857 energy(sigma->0) = -964.21459857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.0763: real time 0.0764
SETDIJ: cpu time 0.0744: real time 0.0745
EDDAV: cpu time 26.2221: real time 26.2489
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 1.4710: real time 1.4704
MIXING: cpu time 0.0265: real time 0.0265
--------------------------------------------
LOOP: cpu time 27.8758: real time 27.9022
eigenvalue-minimisations : 7222
total energy-change (2. order) : 0.1840203E-07 (-0.3026065E-09)
number of electron 512.0000080 magnetization
augmentation part -7.8816987 magnetization
Broyden mixing:
rms(total) = 0.75774E-05 rms(broyden)= 0.75765E-05
rms(prec ) = 0.84846E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4401
2.7497 2.4694 2.2530 1.6970 1.2437 1.2437 1.1447 1.1447 1.1005 0.9870
0.9870 0.9487 0.7517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.49276117
-Hartree energ DENC = -2058.15020530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09079162
PAW double counting = 65857.33378064 -64779.10606216
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.57006027
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21459855 eV
energy without entropy = -964.21459855 energy(sigma->0) = -964.21459855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.0762: real time 0.0763
SETDIJ: cpu time 0.0745: real time 0.0745
EDDAV: cpu time 22.9201: real time 22.9462
DOS: cpu time 0.0056: real time 0.0056
CHARGE: cpu time 1.5374: real time 1.5395
MIXING: cpu time 0.0607: real time 0.0608
--------------------------------------------
LOOP: cpu time 24.6744: real time 24.7030
eigenvalue-minimisations : 5840
total energy-change (2. order) :-0.5020183E-08 (-0.8720189E-10)
number of electron 512.0000080 magnetization
augmentation part -7.8816973 magnetization
Broyden mixing:
rms(total) = 0.31744E-05 rms(broyden)= 0.31736E-05
rms(prec ) = 0.35874E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4664
2.6743 2.6743 2.5259 1.5485 1.5485 1.2402 1.2402 1.2185 1.2185 0.9348
0.9348 0.9635 0.9635 0.8438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.49276117
-Hartree energ DENC = -2058.14986540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09076512
PAW double counting = 65857.31576519 -64779.08804843
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.56974860
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21459856 eV
energy without entropy = -964.21459856 energy(sigma->0) = -964.21459856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.0885: real time 0.0887
SETDIJ: cpu time 0.0808: real time 0.0808
EDDAV: cpu time 22.5237: real time 22.5633
DOS: cpu time 0.0055: real time 0.0055
--------------------------------------------
LOOP: cpu time 22.6986: real time 22.7384
eigenvalue-minimisations : 5703
total energy-change (2. order) :-0.5161382E-09 (-0.3214012E-10)
number of electron 512.0000080 magnetization
augmentation part -7.8816973 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.49276117
-Hartree energ DENC = -2058.14979617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09075959
PAW double counting = 65857.31491710 -64779.08720205
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.56968659
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.21459856 eV
energy without entropy = -964.21459856 energy(sigma->0) = -964.21459856
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991
(the norm of the test charge is 1.0000)
1 -80.5167 2 -80.5167 3 -80.4750 4 -80.4749 5 -80.5167
6 -80.5167 7 -80.4750 8 -80.4750 9 -80.5167 10 -80.5167
11 -80.4750 12 -80.4750 13 -80.5167 14 -80.5167 15 -80.4749
16 -80.4750 17 -80.5167 18 -80.5167 19 -80.4750 20 -80.4749
21 -80.5167 22 -80.5167 23 -80.4750 24 -80.4750 25 -80.5167
26 -80.5167 27 -80.4750 28 -80.4750 29 -80.5167 30 -80.5167
31 -80.4749 32 -80.4750 33 -80.5167 34 -80.5167 35 -80.4750
36 -80.4749 37 -80.5167 38 -80.5167 39 -80.4750 40 -80.4750
41 -80.5167 42 -80.5167 43 -80.4750 44 -80.4750 45 -80.5167
46 -80.5167 47 -80.4749 48 -80.4750 49 -80.5167 50 -80.5167
51 -80.4750 52 -80.4749 53 -80.5167 54 -80.5167 55 -80.4750
56 -80.4750 57 -80.5167 58 -80.5167 59 -80.4750 60 -80.4750
61 -80.5167 62 -80.5167 63 -80.4749 64 -80.4750 65 -44.9023
66 -44.9023 67 -44.9632 68 -44.9632 69 -44.9023 70 -44.9023
71 -44.9632 72 -44.9632 73 -44.9023 74 -44.9023 75 -44.9632
76 -44.9632 77 -44.9023 78 -44.9023 79 -44.9632 80 -44.9632
81 -44.9023 82 -44.9023 83 -44.9632 84 -44.9632 85 -44.9023
86 -44.9023 87 -44.9632 88 -44.9632 89 -44.9023 90 -44.9023
91 -44.9632 92 -44.9632 93 -44.9023 94 -44.9023 95 -44.9632
96 -44.9632 97 -44.9023 98 -44.9023 99 -44.9632 100 -44.9632
101 -44.9023 102 -44.9023 103 -44.9632 104 -44.9632 105 -44.9023
106 -44.9023 107 -44.9632 108 -44.9632 109 -44.9023 110 -44.9023
111 -44.9632 112 -44.9632 113 -44.9023 114 -44.9023 115 -44.9632
116 -44.9632 117 -44.9023 118 -44.9023 119 -44.9632 120 -44.9632
121 -44.9023 122 -44.9023 123 -44.9632 124 -44.9632 125 -44.9023
126 -44.9023 127 -44.9632 128 -44.9632
E-fermi : 8.9872 XC(G=0): -11.3153 alpha+bet :-16.2924
Fermi energy: 8.9871867763
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -7.3375 2.00000
2 -6.5397 2.00000
3 -6.5397 2.00000
4 -6.2788 2.00000
5 -6.2788 2.00000
6 -6.1691 2.00000
7 -6.1331 2.00000
8 -5.5213 2.00000
9 -5.5213 2.00000
10 -5.5213 2.00000
11 -5.5213 2.00000
12 -5.4024 2.00000
13 -5.4024 2.00000
14 -5.3615 2.00000
15 -5.3615 2.00000
16 -5.1550 2.00000
17 -5.1550 2.00000
18 -5.1128 2.00000
19 -5.1128 2.00000
20 -4.4495 2.00000
21 -4.4495 2.00000
22 -4.4494 2.00000
23 -4.4494 2.00000
24 -4.3991 2.00000
25 -4.3991 2.00000
26 -4.3991 2.00000
27 -4.3991 2.00000
28 -4.3586 2.00000
29 -4.3586 2.00000
30 -3.9605 2.00000
31 -3.9605 2.00000
32 -3.9346 2.00000
33 -3.8058 2.00000
34 -3.4432 2.00000
35 -3.4432 2.00000
36 -3.4250 2.00000
37 -3.4155 2.00000
38 -3.4155 2.00000
39 -3.3782 2.00000
40 -3.3782 2.00000
41 -3.2714 2.00000
42 -3.2714 2.00000
43 -3.1757 2.00000
44 -3.1757 2.00000
45 -3.1645 2.00000
46 -3.1543 2.00000
47 -3.1543 2.00000
48 -2.9625 2.00000
49 -2.9625 2.00000
50 -2.9060 2.00000
51 -2.9060 2.00000
52 -2.7390 2.00000
53 -2.7390 2.00000
54 -2.4712 2.00000
55 -2.4712 2.00000
56 -2.4712 2.00000
57 -2.4712 2.00000
58 -2.4676 2.00000
59 -2.4539 2.00000
60 -2.4539 2.00000
61 -2.4290 2.00000
62 -2.4290 2.00000
63 -2.1279 2.00000
64 -2.1279 2.00000
65 -0.4851 2.00000
66 -0.4303 2.00000
67 -0.4303 2.00000
68 -0.3984 2.00000
69 -0.1473 2.00000
70 -0.1150 2.00000
71 -0.1150 2.00000
72 0.2191 2.00000
73 0.2191 2.00000
74 0.2393 2.00000
75 0.2393 2.00000
76 0.4195 2.00000
77 0.4195 2.00000
78 0.4929 2.00000
79 0.4929 2.00000
80 0.8421 2.00000
81 0.8421 2.00000
82 0.8453 2.00000
83 0.8453 2.00000
84 0.8453 2.00000
85 0.8453 2.00000
86 0.9841 2.00000
87 0.9841 2.00000
88 1.0651 2.00000
89 1.0651 2.00000
90 1.0956 2.00000
91 1.2527 2.00000
92 1.2527 2.00000
93 1.2621 2.00000
94 1.2621 2.00000
95 1.4514 2.00000
96 1.5009 2.00000
97 1.5009 2.00000
98 1.6564 2.00000
99 1.6564 2.00000
100 1.8239 2.00000
101 1.8239 2.00000
102 1.8239 2.00000
103 1.8239 2.00000
104 2.1875 2.00000
105 2.1875 2.00000
106 2.2075 2.00000
107 2.2075 2.00000
108 2.2075 2.00000
109 2.2075 2.00000
110 2.2927 2.00000
111 2.2927 2.00000
112 2.5090 2.00000
113 2.5090 2.00000
114 2.6468 2.00000
115 2.6468 2.00000
116 2.6469 2.00000
117 2.6469 2.00000
118 2.7889 2.00000
119 2.7889 2.00000
120 2.8223 2.00000
121 2.8223 2.00000
122 2.9728 2.00000
123 2.9728 2.00000
124 3.1532 2.00000
125 3.1532 2.00000
126 3.1894 2.00000
127 3.1894 2.00000
128 3.2465 2.00000
129 3.4504 2.00000
130 3.4504 2.00000
131 3.4812 2.00000
132 3.4812 2.00000
133 3.4918 2.00000
134 3.4918 2.00000
135 3.5900 2.00000
136 3.5900 2.00000
137 3.5900 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 2.4785: real time 2.4811
FORLOC: cpu time 0.0257: real time 0.0257
FORNL : cpu time 16.1433: real time 16.1388
STRESS: cpu time 27.0485: real time 27.0626
FORCOR: cpu time 0.0664: real time 0.0664
FORHAR: cpu time 0.0204: real time 0.0205
MIXING: cpu time 0.0709: real time 0.0708
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 710.18971 710.18971 710.18971
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E(xc) -1819.47149 -1819.56996 -1817.87764 -0.00000 0.00003 0.00000
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Kinetic 6010.69194 6014.42069 6015.16933 0.00000 0.00051 -0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.87852 2.95730 0.45245 0.00000 -0.00030 -0.00000
in kB -2.25303 3.54687 0.54265 0.00000 -0.00036 -0.00000
external pressure = 0.61 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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-----------------------------------------------------------------------------------------------
-.743E-06 0.114E-02 -.132E+02 -.386E-12 -.188E-12 -.159E-12 0.630E-06 -.114E-02 0.132E+02 0.953E-07 -.439E-07 -.262E-06
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.54402 0.90087 2.52650 0.000000 -0.039076 0.000376
1.54402 4.44778 7.58140 -0.000000 0.038959 0.000414
0.00000 10.67730 10.10826 0.000000 0.081262 0.001516
0.00000 0.02000 5.05336 -0.000000 -0.081295 0.001536
0.00000 3.57520 2.52650 -0.000000 -0.038954 0.000428
0.00000 1.77345 7.58140 0.000000 0.038989 0.000414
1.54402 2.65432 10.10826 0.000000 0.081335 0.001514
1.54402 2.69433 5.05336 -0.000000 -0.081379 0.001517
1.54402 6.24952 2.52650 0.000000 -0.038938 0.000409
1.54402 9.79643 7.58140 -0.000000 0.038998 0.000417
0.00000 5.32865 10.10826 0.000000 0.081335 0.001523
0.00000 5.36865 5.05336 -0.000000 -0.081322 0.001526
0.00000 8.92385 2.52650 -0.000000 -0.039170 0.000456
0.00000 7.12210 7.58140 -0.000000 0.038960 0.000423
1.54402 8.00297 10.10826 -0.000000 0.081334 0.001539
1.54402 8.04298 5.05336 -0.000000 -0.081330 0.001519
4.63208 0.90087 2.52650 -0.000000 -0.039076 0.000376
4.63208 4.44778 7.58140 0.000000 0.038959 0.000414
3.08805 10.67730 10.10826 -0.000000 0.081262 0.001516
3.08805 0.02000 5.05336 -0.000000 -0.081295 0.001536
3.08805 3.57520 2.52650 0.000000 -0.038954 0.000428
3.08805 1.77345 7.58140 -0.000000 0.038989 0.000414
4.63208 2.65432 10.10826 -0.000000 0.081335 0.001514
4.63208 2.69433 5.05336 0.000000 -0.081379 0.001517
4.63208 6.24952 2.52650 -0.000000 -0.038938 0.000409
4.63208 9.79643 7.58140 -0.000000 0.038998 0.000417
3.08805 5.32865 10.10826 -0.000000 0.081335 0.001523
3.08805 5.36865 5.05336 -0.000000 -0.081321 0.001526
3.08805 8.92385 2.52650 0.000000 -0.039170 0.000456
3.08805 7.12210 7.58140 0.000000 0.038960 0.000423
4.63208 8.00297 10.10826 0.000000 0.081334 0.001539
4.63208 8.04298 5.05336 -0.000000 -0.081330 0.001519
7.72012 0.90087 2.52650 -0.000000 -0.039076 0.000376
7.72012 4.44778 7.58140 -0.000000 0.038959 0.000414
6.17610 10.67730 10.10826 -0.000000 0.081262 0.001516
6.17610 0.02000 5.05336 -0.000000 -0.081295 0.001536
6.17610 3.57520 2.52650 -0.000000 -0.038954 0.000428
6.17610 1.77345 7.58140 0.000000 0.038989 0.000414
7.72012 2.65432 10.10826 0.000000 0.081335 0.001514
7.72012 2.69433 5.05336 -0.000000 -0.081379 0.001517
7.72012 6.24952 2.52650 0.000000 -0.038938 0.000409
7.72012 9.79643 7.58140 -0.000000 0.038998 0.000417
6.17610 5.32865 10.10826 0.000000 0.081335 0.001523
6.17610 5.36865 5.05336 -0.000000 -0.081322 0.001526
6.17610 8.92385 2.52650 -0.000000 -0.039170 0.000456
6.17610 7.12210 7.58140 -0.000000 0.038960 0.000423
7.72012 8.00297 10.10826 0.000000 0.081334 0.001539
7.72012 8.04298 5.05336 -0.000000 -0.081330 0.001519
10.80818 0.90087 2.52650 0.000000 -0.039076 0.000376
10.80818 4.44778 7.58140 0.000000 0.038959 0.000414
9.26415 10.67730 10.10826 0.000000 0.081262 0.001516
9.26415 0.02000 5.05336 -0.000000 -0.081295 0.001536
9.26415 3.57520 2.52650 -0.000000 -0.038954 0.000428
9.26415 1.77345 7.58140 -0.000000 0.038989 0.000414
10.80818 2.65432 10.10826 0.000000 0.081335 0.001514
10.80818 2.69433 5.05336 -0.000000 -0.081379 0.001517
10.80818 6.24952 2.52650 -0.000000 -0.038938 0.000409
10.80818 9.79643 7.58140 0.000000 0.038998 0.000417
9.26415 5.32865 10.10826 -0.000000 0.081335 0.001523
9.26415 5.36865 5.05336 -0.000000 -0.081321 0.001526
9.26415 8.92385 2.52650 0.000000 -0.039170 0.000456
9.26415 7.12210 7.58140 0.000000 0.038960 0.000423
10.80818 8.00297 10.10826 0.000000 0.081334 0.001539
10.80818 8.04298 5.05336 -0.000000 -0.081330 0.001519
1.54402 0.91129 4.42750 0.000000 -0.034751 -0.001094
1.54402 4.43736 9.48240 -0.000000 0.034832 -0.001083
0.00000 0.00610 1.89354 0.000000 -0.009850 -0.000870
0.00000 10.69119 6.94844 -0.000000 0.010240 -0.000857
0.00000 3.58562 4.42750 0.000000 -0.034847 -0.001090
0.00000 1.76303 9.48240 -0.000000 0.034834 -0.001050
1.54402 2.68044 1.89354 0.000000 -0.010430 -0.000858
1.54402 2.66821 6.94844 -0.000000 0.010364 -0.000849
1.54402 6.25994 4.42750 0.000000 -0.034844 -0.001082
1.54402 9.78601 9.48240 -0.000000 0.034842 -0.001116
0.00000 5.35477 1.89354 0.000000 -0.010376 -0.000856
0.00000 5.34253 6.94844 -0.000000 0.010355 -0.000856
0.00000 8.93427 4.42750 0.000000 -0.034871 -0.001072
0.00000 7.11168 9.48240 -0.000000 0.034832 -0.001091
1.54402 8.02909 1.89354 0.000000 -0.010399 -0.000842
1.54402 8.01686 6.94844 -0.000000 0.010361 -0.000861
4.63208 0.91129 4.42750 0.000000 -0.034751 -0.001094
4.63208 4.43736 9.48240 -0.000000 0.034832 -0.001083
3.08805 0.00610 1.89354 0.000000 -0.009850 -0.000870
3.08805 10.69119 6.94844 -0.000000 0.010240 -0.000857
3.08805 3.58562 4.42750 0.000000 -0.034847 -0.001090
3.08805 1.76303 9.48240 -0.000000 0.034834 -0.001050
4.63208 2.68044 1.89354 0.000000 -0.010430 -0.000858
4.63208 2.66821 6.94844 0.000000 0.010364 -0.000849
4.63208 6.25994 4.42750 0.000000 -0.034844 -0.001082
4.63208 9.78601 9.48240 -0.000000 0.034842 -0.001116
3.08805 5.35477 1.89354 0.000000 -0.010376 -0.000856
3.08805 5.34253 6.94844 -0.000000 0.010355 -0.000856
3.08805 8.93427 4.42750 0.000000 -0.034871 -0.001072
3.08805 7.11168 9.48240 -0.000000 0.034832 -0.001091
4.63208 8.02909 1.89354 0.000000 -0.010399 -0.000842
4.63208 8.01686 6.94844 0.000000 0.010361 -0.000861
7.72012 0.91129 4.42750 0.000000 -0.034751 -0.001094
7.72012 4.43736 9.48240 -0.000000 0.034832 -0.001083
6.17610 0.00610 1.89354 0.000000 -0.009850 -0.000870
6.17610 10.69119 6.94844 0.000000 0.010240 -0.000857
6.17610 3.58562 4.42750 0.000000 -0.034847 -0.001090
6.17610 1.76303 9.48240 -0.000000 0.034834 -0.001050
7.72012 2.68044 1.89354 0.000000 -0.010430 -0.000858
7.72012 2.66821 6.94844 0.000000 0.010364 -0.000849
7.72012 6.25994 4.42750 0.000000 -0.034844 -0.001082
7.72012 9.78601 9.48240 -0.000000 0.034842 -0.001116
6.17610 5.35477 1.89354 0.000000 -0.010376 -0.000856
6.17610 5.34253 6.94844 0.000000 0.010355 -0.000856
6.17610 8.93427 4.42750 0.000000 -0.034871 -0.001072
6.17610 7.11168 9.48240 -0.000000 0.034832 -0.001091
7.72012 8.02909 1.89354 0.000000 -0.010399 -0.000842
7.72012 8.01686 6.94844 -0.000000 0.010361 -0.000861
10.80818 0.91129 4.42750 0.000000 -0.034751 -0.001094
10.80818 4.43736 9.48240 -0.000000 0.034832 -0.001083
9.26415 0.00610 1.89354 0.000000 -0.009850 -0.000870
9.26415 10.69119 6.94844 -0.000000 0.010240 -0.000857
9.26415 3.58562 4.42750 0.000000 -0.034847 -0.001090
9.26415 1.76303 9.48240 -0.000000 0.034834 -0.001050
10.80818 2.68044 1.89354 0.000000 -0.010430 -0.000858
10.80818 2.66821 6.94844 0.000000 0.010364 -0.000849
10.80818 6.25994 4.42750 0.000000 -0.034844 -0.001082
10.80818 9.78601 9.48240 -0.000000 0.034842 -0.001116
9.26415 5.35477 1.89354 0.000000 -0.010376 -0.000856
9.26415 5.34253 6.94844 0.000000 0.010355 -0.000856
9.26415 8.93427 4.42750 0.000000 -0.034871 -0.001072
9.26415 7.11168 9.48240 -0.000000 0.034832 -0.001091
10.80818 8.02909 1.89354 0.000000 -0.010399 -0.000842
10.80818 8.01686 6.94844 0.000000 0.010361 -0.000861
-----------------------------------------------------------------------------------
total drift: -0.000000 0.000001 0.002294
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -964.21459856 eV
energy without entropy= -964.21459856 energy(sigma->0) = -964.21459856
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2293: real time 0.2293
--------------------------------------------------------------------------------------------------------
stress matrix after NEB project (eV)
-1.87852 0.00000 -0.00000
0.00000 2.95730 -0.00030
-0.00000 -0.00030 0.45245
FORCES: max atom, RMS 0.081393 0.048628
FORCE total and by dimension 0.550163 0.081379
Stress total and by dimension 3.532590 2.957301
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
HAMIL1: cpu time 552.7860: real time 553.4568
LRDIAG: cpu time 8.2948: real time 8.3045
LRDIIS: cpu time 43.4286: real time 43.5051
--------------------------------------------
LOOP: cpu time 604.5096: real time 605.2667
free energy TOTEN = -2826.46592346 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
HAMIL1: cpu time 552.4551: real time 553.2657
LRDIAG: cpu time 8.5268: real time 8.5283
LRDIIS: cpu time 26.9757: real time 27.0154
--------------------------------------------
LOOP: cpu time 587.9574: real time 588.8092
free energy TOTEN = -1860.81929369 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
HAMIL1: cpu time 563.7414: real time 564.4510
LRDIAG: cpu time 5.8316: real time 5.8311
LRDIIS: cpu time 28.5574: real time 28.5830
--------------------------------------------
LOOP: cpu time 598.1305: real time 598.8652
free energy TOTEN = -1864.89366291 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
LRDIAG: cpu time 5.5674: real time 5.5799
LRDIIS: cpu time 29.0781: real time 29.0944
--------------------------------------------
LOOP: cpu time 34.6455: real time 34.6743
free energy TOTEN = -1865.08971492 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
LRDIAG: cpu time 5.6546: real time 5.6541
LRDIIS: cpu time 30.1448: real time 30.1754
--------------------------------------------
LOOP: cpu time 35.7993: real time 35.8294
free energy TOTEN = -1865.09902332 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
LRDIAG: cpu time 5.3381: real time 5.3413
LRDIIS: cpu time 31.5967: real time 31.6291
--------------------------------------------
LOOP: cpu time 36.9348: real time 36.9703
free energy TOTEN = -1865.09943007 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
LRDIAG: cpu time 5.6146: real time 5.6148
LRDIIS: cpu time 33.3266: real time 33.3597
--------------------------------------------
LOOP: cpu time 38.9412: real time 38.9745
free energy TOTEN = -1865.09958394 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
LRDIAG: cpu time 5.5005: real time 5.5015
LRDIIS: cpu time 35.1320: real time 35.2046
--------------------------------------------
LOOP: cpu time 40.6327: real time 40.7061
free energy TOTEN = -1865.09967247 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
LRDIAG: cpu time 5.3499: real time 5.3510
LRDIIS: cpu time 35.9520: real time 35.9843
--------------------------------------------
LOOP: cpu time 41.3018: real time 41.3352
free energy TOTEN = -1865.09975046 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
HAMIL1: cpu time 574.4069: real time 574.8380
LRDIAG: cpu time 8.2001: real time 8.2024
LRDIIS: cpu time 43.3160: real time 43.3538
--------------------------------------------
LOOP: cpu time 625.9232: real time 626.3944
free energy TOTEN = -2797.81800951 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
HAMIL1: cpu time 559.8937: real time 560.5108
LRDIAG: cpu time 8.3681: real time 8.3665
LRDIIS: cpu time 27.4680: real time 27.4772
--------------------------------------------
LOOP: cpu time 595.7298: real time 596.3545
free energy TOTEN = -1859.11019628 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
HAMIL1: cpu time 575.5155: real time 576.1231
LRDIAG: cpu time 5.3729: real time 5.3780
LRDIIS: cpu time 28.4389: real time 28.4720
--------------------------------------------
LOOP: cpu time 609.3272: real time 609.9730
free energy TOTEN = -1862.87019028 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
LRDIAG: cpu time 5.4951: real time 5.4983
LRDIIS: cpu time 29.4739: real time 29.5115
--------------------------------------------
LOOP: cpu time 34.9690: real time 35.0098
free energy TOTEN = -1863.03590862 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
LRDIAG: cpu time 5.4192: real time 5.4245
LRDIIS: cpu time 29.9842: real time 30.0451
--------------------------------------------
LOOP: cpu time 35.4035: real time 35.4697
free energy TOTEN = -1863.04372709 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
LRDIAG: cpu time 5.4298: real time 5.4349
LRDIIS: cpu time 31.9593: real time 32.0221
--------------------------------------------
LOOP: cpu time 37.3889: real time 37.4569
free energy TOTEN = -1863.04834655 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
LRDIAG: cpu time 5.4325: real time 5.4358
LRDIIS: cpu time 33.6240: real time 33.6802
--------------------------------------------
LOOP: cpu time 39.0565: real time 39.1160
free energy TOTEN = -1863.04755925 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
LRDIAG: cpu time 5.3965: real time 5.4001
LRDIIS: cpu time 35.1414: real time 35.1925
--------------------------------------------
LOOP: cpu time 40.5380: real time 40.5926
free energy TOTEN = -1863.04736076 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
LRDIAG: cpu time 5.1667: real time 5.1761
LRDIIS: cpu time 36.7143: real time 36.7704
--------------------------------------------
LOOP: cpu time 41.8810: real time 41.9466
free energy TOTEN = -1863.04617178 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
HAMIL1: cpu time 557.3835: real time 557.8580
LRDIAG: cpu time 8.4834: real time 8.4916
LRDIIS: cpu time 43.8039: real time 43.8451
--------------------------------------------
LOOP: cpu time 609.6712: real time 610.1951
free energy TOTEN = -2790.83092589 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
HAMIL1: cpu time 578.0611: real time 578.3426
LRDIAG: cpu time 8.1324: real time 8.1322
LRDIIS: cpu time 27.2054: real time 27.2298
--------------------------------------------
LOOP: cpu time 613.3986: real time 613.7045
free energy TOTEN = -1861.19756855 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
HAMIL1: cpu time 554.5316: real time 555.2272
LRDIAG: cpu time 5.2768: real time 5.2787
LRDIIS: cpu time 27.6301: real time 27.6453
--------------------------------------------
LOOP: cpu time 587.4385: real time 588.1512
free energy TOTEN = -1864.79622516 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
LRDIAG: cpu time 5.2688: real time 5.2684
LRDIIS: cpu time 29.1879: real time 29.2103
--------------------------------------------
LOOP: cpu time 34.4567: real time 34.4787
free energy TOTEN = -1864.82230032 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
LRDIAG: cpu time 5.3593: real time 5.3625
LRDIIS: cpu time 30.4285: real time 30.4553
--------------------------------------------
LOOP: cpu time 35.7878: real time 35.8179
free energy TOTEN = -1864.82210103 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
LRDIAG: cpu time 5.4490: real time 5.4495
LRDIIS: cpu time 32.1210: real time 32.1459
--------------------------------------------
LOOP: cpu time 37.5701: real time 37.5955
free energy TOTEN = -1864.83201614 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
LRDIAG: cpu time 5.4693: real time 5.4690
LRDIIS: cpu time 33.6720: real time 33.7005
--------------------------------------------
LOOP: cpu time 39.1413: real time 39.1695
free energy TOTEN = -1864.83228057 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
LRDIAG: cpu time 5.2064: real time 5.2108
LRDIIS: cpu time 35.2760: real time 35.3004
--------------------------------------------
LOOP: cpu time 40.4823: real time 40.5111
free energy TOTEN = -1864.83429325 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
LRDIAG: cpu time 5.4353: real time 5.4351
LRDIIS: cpu time 36.4933: real time 36.5270
--------------------------------------------
LOOP: cpu time 41.9286: real time 41.9621
free energy TOTEN = -1864.83502458 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
POT+DIJ: cpu time 4.2552: real time 4.2579
HAMIL1: cpu time 12.7194: real time 12.7262
LRDIAG: cpu time 5.9506: real time 5.9505
LRDIIS: cpu time 31.0822: real time 31.1022
LRDIAG: cpu time 8.1821: real time 8.1822
--------------------------------------------
LOOP: cpu time 62.1898: real time 62.2193
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 = -22.50120834
---------------------------------------------------
free energy TOTEN = -22.50120834 eV
energy without entropy = -22.50120834
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 3.5619: real time 3.5647
HAMIL1: cpu time 12.1758: real time 12.1813
LRDIAG: cpu time 5.5798: real time 5.5811
LRDIIS: cpu time 27.5963: real time 27.6200
LRDIAG: cpu time 8.1351: real time 8.1368
--------------------------------------------
LOOP: cpu time 57.0491: real time 57.0839
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 = -23.09061196
---------------------------------------------------
free energy TOTEN = -23.09061196 eV
energy without entropy = -23.09061196
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 3.9498: real time 3.9539
HAMIL1: cpu time 12.1116: real time 12.1181
LRDIAG: cpu time 5.5148: real time 5.5158
LRDIIS: cpu time 28.1494: real time 28.1712
LRDIAG: cpu time 5.3568: real time 5.3583
--------------------------------------------
LOOP: cpu time 55.0825: real time 55.1175
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 = -23.09981800
---------------------------------------------------
free energy TOTEN = -23.09981800 eV
energy without entropy = -23.09981800
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 3.9589: real time 3.9640
HAMIL1: cpu time 12.1919: real time 12.2004
LRDIAG: cpu time 5.7216: real time 5.7241
LRDIIS: cpu time 28.7228: real time 28.7474
LRDIAG: cpu time 5.3521: real time 5.3515
--------------------------------------------
LOOP: cpu time 55.9475: real time 55.9874
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 = -23.10022693
---------------------------------------------------
free energy TOTEN = -23.10022693 eV
energy without entropy = -23.10022693
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 3.9712: real time 3.9755
HAMIL1: cpu time 12.2353: real time 12.2457
LRDIAG: cpu time 5.8438: real time 5.8744
LRDIIS: cpu time 32.0764: real time 32.1918
LRDIAG: cpu time 5.3796: real time 5.3854
--------------------------------------------
LOOP: cpu time 59.5064: real time 59.6730
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 = -23.10025734
---------------------------------------------------
free energy TOTEN = -23.10025734 eV
energy without entropy = -23.10025734
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 4.0575: real time 4.0650
HAMIL1: cpu time 12.1801: real time 12.1989
LRDIAG: cpu time 5.6673: real time 5.6743
LRDIIS: cpu time 30.2765: real time 30.3241
LRDIAG: cpu time 5.3432: real time 5.3487
--------------------------------------------
LOOP: cpu time 57.5248: real time 57.6114
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 = -23.10025861
---------------------------------------------------
free energy TOTEN = -23.10025861 eV
energy without entropy = -23.10025861
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 4.1917: real time 4.1990
HAMIL1: cpu time 12.4004: real time 12.4163
LRDIAG: cpu time 5.8882: real time 5.8930
LRDIIS: cpu time 31.0637: real time 31.1090
LRDIAG: cpu time 5.4563: real time 5.4627
--------------------------------------------
LOOP: cpu time 59.0006: real time 59.0802
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 = -23.10025988
---------------------------------------------------
free energy TOTEN = -23.10025988 eV
energy without entropy = -23.10025988
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 4.3497: real time 4.3576
HAMIL1: cpu time 12.4534: real time 12.4724
LRDIAG: cpu time 5.7579: real time 5.7662
LRDIIS: cpu time 31.6685: real time 31.7287
LRDIAG: cpu time 5.4688: real time 5.4723
--------------------------------------------
LOOP: cpu time 59.6987: real time 59.7975
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 = -23.10026197
---------------------------------------------------
free energy TOTEN = -23.10026197 eV
energy without entropy = -23.10026197
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 46.199 0.001 -0.000
dielectric tensor component 1 : 7.258 0.000 -0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 4.2222: real time 4.2303
HAMIL1: cpu time 12.4169: real time 12.4346
LRDIAG: cpu time 5.7815: real time 5.7902
LRDIIS: cpu time 31.6367: real time 31.7008
LRDIAG: cpu time 8.1445: real time 8.1524
--------------------------------------------
LOOP: cpu time 62.2021: real time 62.3085
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 = -22.45542820
---------------------------------------------------
free energy TOTEN = -22.45542820 eV
energy without entropy = -22.45542820
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 4.2971: real time 4.3050
HAMIL1: cpu time 12.4495: real time 12.4724
LRDIAG: cpu time 5.7851: real time 5.7920
LRDIIS: cpu time 27.8553: real time 27.9104
LRDIAG: cpu time 8.2297: real time 8.2412
--------------------------------------------
LOOP: cpu time 58.6169: real time 58.7212
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 = -23.03742394
---------------------------------------------------
free energy TOTEN = -23.03742394 eV
energy without entropy = -23.03742394
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 4.2718: real time 4.2801
HAMIL1: cpu time 12.3889: real time 12.4065
LRDIAG: cpu time 5.7567: real time 5.7646
LRDIIS: cpu time 28.5275: real time 28.5876
LRDIAG: cpu time 5.4394: real time 5.4454
--------------------------------------------
LOOP: cpu time 56.3845: real time 56.4842
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 = -23.04645838
---------------------------------------------------
free energy TOTEN = -23.04645838 eV
energy without entropy = -23.04645838
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 3.9249: real time 3.9317
HAMIL1: cpu time 12.4093: real time 12.4258
LRDIAG: cpu time 5.7741: real time 5.7804
LRDIIS: cpu time 29.0804: real time 29.1331
LRDIAG: cpu time 5.4638: real time 5.4685
--------------------------------------------
LOOP: cpu time 56.6527: real time 56.7397
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 = -23.04686317
---------------------------------------------------
free energy TOTEN = -23.04686317 eV
energy without entropy = -23.04686317
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 4.0381: real time 4.0428
HAMIL1: cpu time 12.4499: real time 12.4723
LRDIAG: cpu time 5.7840: real time 5.7904
LRDIIS: cpu time 29.7364: real time 29.7796
LRDIAG: cpu time 5.4637: real time 5.4680
--------------------------------------------
LOOP: cpu time 57.4723: real time 57.5532
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 = -23.04689477
---------------------------------------------------
free energy TOTEN = -23.04689477 eV
energy without entropy = -23.04689477
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 4.2027: real time 4.2076
HAMIL1: cpu time 12.1314: real time 12.1442
LRDIAG: cpu time 5.7681: real time 5.7746
LRDIIS: cpu time 30.5702: real time 30.6361
LRDIAG: cpu time 5.4627: real time 5.4688
--------------------------------------------
LOOP: cpu time 58.1354: real time 58.2315
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 = -23.04689597
---------------------------------------------------
free energy TOTEN = -23.04689597 eV
energy without entropy = -23.04689597
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 4.2102: real time 4.2185
HAMIL1: cpu time 12.6867: real time 12.6980
LRDIAG: cpu time 5.7883: real time 5.7931
LRDIIS: cpu time 31.9434: real time 32.0452
LRDIAG: cpu time 5.3936: real time 5.3965
--------------------------------------------
LOOP: cpu time 60.0224: real time 60.1514
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 = -23.04689653
---------------------------------------------------
free energy TOTEN = -23.04689653 eV
energy without entropy = -23.04689653
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 4.4111: real time 4.4169
HAMIL1: cpu time 12.4032: real time 12.4365
LRDIAG: cpu time 5.8093: real time 5.8158
LRDIIS: cpu time 31.7068: real time 31.7809
LRDIAG: cpu time 5.6289: real time 5.6409
--------------------------------------------
LOOP: cpu time 59.9596: real time 60.0913
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 = -23.04689813
---------------------------------------------------
free energy TOTEN = -23.04689813 eV
energy without entropy = -23.04689813
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.001 46.093 0.000
dielectric tensor component 2 : 0.000 7.244 0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 4.0602: real time 4.0673
HAMIL1: cpu time 12.3278: real time 12.3555
LRDIAG: cpu time 5.7707: real time 5.7737
LRDIIS: cpu time 31.8715: real time 31.9408
LRDIAG: cpu time 8.3750: real time 8.3874
--------------------------------------------
LOOP: cpu time 62.4053: real time 62.5250
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 = -23.42121112
---------------------------------------------------
free energy TOTEN = -23.42121112 eV
energy without entropy = -23.42121112
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 4.4155: real time 4.4225
HAMIL1: cpu time 12.3838: real time 12.4104
LRDIAG: cpu time 5.8560: real time 5.8628
LRDIIS: cpu time 28.1866: real time 28.2545
LRDIAG: cpu time 8.4479: real time 8.4608
--------------------------------------------
LOOP: cpu time 59.2900: real time 59.4112
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 = -24.13858814
---------------------------------------------------
free energy TOTEN = -24.13858814 eV
energy without entropy = -24.13858814
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 4.4219: real time 4.4281
HAMIL1: cpu time 12.4477: real time 12.4759
LRDIAG: cpu time 5.8499: real time 5.8542
LRDIIS: cpu time 28.5338: real time 28.6100
LRDIAG: cpu time 5.4583: real time 5.4614
--------------------------------------------
LOOP: cpu time 56.7119: real time 56.8298
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 = -24.14949635
---------------------------------------------------
free energy TOTEN = -24.14949635 eV
energy without entropy = -24.14949635
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 4.4408: real time 4.4464
HAMIL1: cpu time 12.4460: real time 12.4682
LRDIAG: cpu time 5.7875: real time 5.8035
LRDIIS: cpu time 29.1800: real time 29.2645
LRDIAG: cpu time 5.4709: real time 5.4736
--------------------------------------------
LOOP: cpu time 57.3254: real time 57.4563
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 = -24.14991714
---------------------------------------------------
free energy TOTEN = -24.14991714 eV
energy without entropy = -24.14991714
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 4.4975: real time 4.5115
HAMIL1: cpu time 12.6043: real time 12.6573
LRDIAG: cpu time 5.8071: real time 5.8137
LRDIIS: cpu time 29.6588: real time 29.7412
LRDIAG: cpu time 5.4670: real time 5.4710
--------------------------------------------
LOOP: cpu time 58.0350: real time 58.1951
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 = -24.14994416
---------------------------------------------------
free energy TOTEN = -24.14994416 eV
energy without entropy = -24.14994416
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 4.3979: real time 4.4036
HAMIL1: cpu time 12.4306: real time 12.4605
LRDIAG: cpu time 5.7922: real time 5.8005
LRDIIS: cpu time 30.6076: real time 30.6846
LRDIAG: cpu time 5.4570: real time 5.4659
--------------------------------------------
LOOP: cpu time 58.6855: real time 58.8155
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 = -24.14994732
---------------------------------------------------
free energy TOTEN = -24.14994732 eV
energy without entropy = -24.14994732
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 4.4005: real time 4.4054
HAMIL1: cpu time 12.4249: real time 12.4387
LRDIAG: cpu time 5.7695: real time 5.7939
LRDIIS: cpu time 31.4859: real time 31.5622
LRDIAG: cpu time 5.4735: real time 5.4770
--------------------------------------------
LOOP: cpu time 59.5545: real time 59.6774
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 = -24.14994994
---------------------------------------------------
free energy TOTEN = -24.14994994 eV
energy without entropy = -24.14994994
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 4.4943: real time 4.5071
HAMIL1: cpu time 12.4361: real time 12.4472
LRDIAG: cpu time 5.7797: real time 5.7855
LRDIIS: cpu time 31.3573: real time 31.4337
LRDIAG: cpu time 5.5612: real time 5.5828
--------------------------------------------
LOOP: cpu time 59.6287: real time 59.7564
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 = -24.14995192
---------------------------------------------------
free energy TOTEN = -24.14995192 eV
energy without entropy = -24.14995192
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.000 0.000 48.297
dielectric tensor component 3 : -0.000 0.000 7.542
--------------------------------------------------------------------------------------------------------
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
------------------------------------------------------
7.257963 0.000076 -0.000028
0.000086 7.243633 0.000005
-0.000027 0.000043 7.542218
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
POT+DIJ: cpu time 4.0987: real time 4.1150
HAMIL1: cpu time 12.5435: real time 12.5618
LRDIAG: cpu time 5.8197: real time 5.8286
LRDIIS: cpu time 31.6429: real time 31.7088
LRDIAG: cpu time 8.3801: real time 8.3875
--------------------------------------------
LOOP: cpu time 62.4852: real time 62.6019
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.00000000
-V(xc)+E(xc) XCENC = -0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.50120834
---------------------------------------------------
free energy TOTEN = -22.50120834 eV
energy without entropy = -22.50120834
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 4.3116: real time 4.3178
HAMIL1: cpu time 12.5001: real time 12.5320
LRDIAG: cpu time 5.8086: real time 5.8153
LRDIIS: cpu time 28.2713: real time 28.3197
LRDIAG: cpu time 8.3983: real time 8.4046
MIXING: cpu time 0.0306: real time 0.0307
--------------------------------------------
LOOP: cpu time 64.0802: real time 64.1822
Broyden mixing:
rms(total) = 0.69647E+00 rms(broyden)= 0.69636E+00
rms(prec ) = 0.82129E+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 = -23.09061196
---------------------------------------------------
free energy TOTEN = -23.09061196 eV
energy without entropy = -23.09061196
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 3.9499: real time 3.9553
HAMIL1: cpu time 12.4828: real time 12.5120
LRDIAG: cpu time 5.8047: real time 5.8105
LRDIIS: cpu time 28.4450: real time 28.4983
LRDIAG: cpu time 5.4548: real time 5.4582
MIXING: cpu time 0.0325: real time 0.0326
--------------------------------------------
LOOP: cpu time 60.9427: real time 61.0445
Broyden mixing:
rms(total) = 0.41120E+00 rms(broyden)= 0.41119E+00
rms(prec ) = 0.47859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3578
2.3578
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43995369
-V(xc)+E(xc) XCENC = 0.25287760
PAW double counting = 1.94932976 -1.94717002
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.25090151
---------------------------------------------------
free energy TOTEN = -22.43581787 eV
energy without entropy = -22.43581787
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 4.0996: real time 4.1069
HAMIL1: cpu time 12.6169: real time 12.6400
LRDIAG: cpu time 5.8503: real time 5.8632
LRDIIS: cpu time 28.6283: real time 28.6810
LRDIAG: cpu time 5.4787: real time 5.4804
MIXING: cpu time 0.0680: real time 0.0680
--------------------------------------------
LOOP: cpu time 61.5590: real time 61.6587
Broyden mixing:
rms(total) = 0.64289E-01 rms(broyden)= 0.64287E-01
rms(prec ) = 0.73041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2188
2.0621 2.3755
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33603133
-V(xc)+E(xc) XCENC = 1.41871093
PAW double counting = 10.42333503 -10.41001560
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.43923015
---------------------------------------------------
free energy TOTEN = -22.34323112 eV
energy without entropy = -22.34323112
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 4.3372: real time 4.3444
HAMIL1: cpu time 12.4264: real time 12.4417
LRDIAG: cpu time 5.7849: real time 5.7955
LRDIIS: cpu time 28.8458: real time 28.8974
LRDIAG: cpu time 5.4587: real time 5.4684
MIXING: cpu time 0.0713: real time 0.0715
--------------------------------------------
LOOP: cpu time 61.7185: real time 61.8178
Broyden mixing:
rms(total) = 0.76575E-02 rms(broyden)= 0.76565E-02
rms(prec ) = 0.83701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0215
1.5038 2.4727 2.0880
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41176646
-V(xc)+E(xc) XCENC = 1.55015397
PAW double counting = 10.33494362 -10.31945895
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53312538
---------------------------------------------------
free energy TOTEN = -22.37925319 eV
energy without entropy = -22.37925319
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 4.3653: real time 4.3733
HAMIL1: cpu time 12.4235: real time 12.4446
LRDIAG: cpu time 5.7787: real time 5.7845
LRDIIS: cpu time 29.6625: real time 29.7309
LRDIAG: cpu time 5.4637: real time 5.4731
MIXING: cpu time 0.0639: real time 0.0640
--------------------------------------------
LOOP: cpu time 62.5740: real time 62.6922
Broyden mixing:
rms(total) = 0.37246E-02 rms(broyden)= 0.37243E-02
rms(prec ) = 0.39965E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1204
1.0586 3.0531 1.8656 2.5041
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42507672
-V(xc)+E(xc) XCENC = 1.56422907
PAW double counting = 10.13310255 -10.11765953
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53896013
---------------------------------------------------
free energy TOTEN = -22.38436476 eV
energy without entropy = -22.38436476
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 4.3192: real time 4.3284
HAMIL1: cpu time 12.4706: real time 12.4962
LRDIAG: cpu time 5.7911: real time 5.7989
LRDIIS: cpu time 29.6136: real time 29.6771
LRDIAG: cpu time 5.4537: real time 5.4582
MIXING: cpu time 0.0623: real time 0.0623
--------------------------------------------
LOOP: cpu time 62.5753: real time 62.6956
Broyden mixing:
rms(total) = 0.76940E-03 rms(broyden)= 0.76928E-03
rms(prec ) = 0.90564E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8667
2.8483 2.4404 1.9692 1.1566 0.9188
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42830135
-V(xc)+E(xc) XCENC = 1.57060638
PAW double counting = 9.93010701 -9.91475963
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54546937
---------------------------------------------------
free energy TOTEN = -22.38781697 eV
energy without entropy = -22.38781697
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 4.3279: real time 4.3372
HAMIL1: cpu time 12.4165: real time 12.4342
LRDIAG: cpu time 5.8068: real time 5.8145
LRDIIS: cpu time 30.3296: real time 30.3974
LRDIAG: cpu time 5.5717: real time 5.5764
MIXING: cpu time 0.0300: real time 0.0300
--------------------------------------------
LOOP: cpu time 63.3491: real time 63.4659
Broyden mixing:
rms(total) = 0.19912E-03 rms(broyden)= 0.19908E-03
rms(prec ) = 0.23289E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8891
2.9050 2.4535 2.0113 2.0113 0.9769 0.9769
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43097182
-V(xc)+E(xc) XCENC = 1.57131269
PAW double counting = 9.95549447 -9.94013832
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54335566
---------------------------------------------------
free energy TOTEN = -22.38765865 eV
energy without entropy = -22.38765865
----------------------------------------- Iteration 1( 9) ---------------------------------------
POT+DIJ: cpu time 4.3684: real time 4.3762
HAMIL1: cpu time 12.3815: real time 12.3952
LRDIAG: cpu time 5.8193: real time 5.8227
LRDIIS: cpu time 30.9382: real time 30.9895
LRDIAG: cpu time 5.4569: real time 5.4592
MIXING: cpu time 0.0587: real time 0.0588
--------------------------------------------
LOOP: cpu time 63.8686: real time 63.9490
Broyden mixing:
rms(total) = 0.43792E-04 rms(broyden)= 0.43781E-04
rms(prec ) = 0.50018E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8251
2.8882 2.5088 2.3257 1.9102 1.1998 1.0118 0.9311
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43055449
-V(xc)+E(xc) XCENC = 1.57127902
PAW double counting = 9.95800215 -9.94263589
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54380866
---------------------------------------------------
free energy TOTEN = -22.38771787 eV
energy without entropy = -22.38771787
----------------------------------------- Iteration 1( 10) ---------------------------------------
POT+DIJ: cpu time 3.8189: real time 3.8240
HAMIL1: cpu time 12.4817: real time 12.5024
LRDIAG: cpu time 5.8184: real time 5.8241
LRDIIS: cpu time 32.8506: real time 32.9168
LRDIAG: cpu time 5.4680: real time 5.4771
MIXING: cpu time 0.0390: real time 0.0390
--------------------------------------------
LOOP: cpu time 65.3530: real time 65.4675
Broyden mixing:
rms(total) = 0.19895E-04 rms(broyden)= 0.19894E-04
rms(prec ) = 0.21472E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8744
2.9342 2.7004 2.4522 2.1382 1.8629 1.0070 0.9500 0.9500
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43056496
-V(xc)+E(xc) XCENC = 1.57125885
PAW double counting = 9.95787752 -9.94251219
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54378280
---------------------------------------------------
free energy TOTEN = -22.38772357 eV
energy without entropy = -22.38772357
----------------------------------------- Iteration 1( 11) ---------------------------------------
POT+DIJ: cpu time 4.4101: real time 4.4195
HAMIL1: cpu time 12.6620: real time 12.6841
LRDIAG: cpu time 5.8219: real time 5.8264
LRDIIS: cpu time 33.7337: real time 33.7847
LRDIAG: cpu time 5.3503: real time 5.3552
MIXING: cpu time 0.0711: real time 0.0712
--------------------------------------------
LOOP: cpu time 66.8987: real time 66.9955
Broyden mixing:
rms(total) = 0.63237E-05 rms(broyden)= 0.63231E-05
rms(prec ) = 0.76327E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7802
2.9235 2.7435 2.4494 2.1551 1.9069 1.0232 1.0232 0.9499 0.8475
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43054886
-V(xc)+E(xc) XCENC = 1.57126479
PAW double counting = 9.95896902 -9.94360247
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54380868
---------------------------------------------------
free energy TOTEN = -22.38772620 eV
energy without entropy = -22.38772620
----------------------------------------- Iteration 1( 12) ---------------------------------------
POT+DIJ: cpu time 5.0688: real time 5.0739
HAMIL1: cpu time 12.4436: real time 12.4605
LRDIAG: cpu time 5.9698: real time 5.9739
LRDIIS: cpu time 35.2541: real time 35.3045
LRDIAG: cpu time 5.3709: real time 5.3749
MIXING: cpu time 0.0761: real time 0.0763
--------------------------------------------
LOOP: cpu time 69.3980: real time 69.4834
Broyden mixing:
rms(total) = 0.15576E-05 rms(broyden)= 0.15573E-05
rms(prec ) = 0.17386E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7095
2.9301 2.7336 2.4481 2.1687 1.8976 1.0826 1.0826 0.9320 0.9096 0.9096
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43055671
-V(xc)+E(xc) XCENC = 1.57126510
PAW double counting = 9.95893114 -9.94356482
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54380088
---------------------------------------------------
free energy TOTEN = -22.38772617 eV
energy without entropy = -22.38772617
----------------------------------------- Iteration 1( 13) ---------------------------------------
POT+DIJ: cpu time 3.8816: real time 3.8893
HAMIL1: cpu time 12.3173: real time 12.3407
LRDIAG: cpu time 5.9225: real time 5.9255
LRDIIS: cpu time 35.8178: real time 35.8820
LRDIAG: cpu time 5.4231: real time 5.4258
MIXING: cpu time 0.0742: real time 0.0744
--------------------------------------------
LOOP: cpu time 68.4082: real time 68.5185
Broyden mixing:
rms(total) = 0.12421E-05 rms(broyden)= 0.12420E-05
rms(prec ) = 0.14432E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6695
2.9455 2.7428 2.4512 2.1908 1.8850 1.5000 1.1174 0.9735 0.9735 0.9326
0.6523
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43055767
-V(xc)+E(xc) XCENC = 1.57126551
PAW double counting = 9.95892825 -9.94356195
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54380041
---------------------------------------------------
free energy TOTEN = -22.38772627 eV
energy without entropy = -22.38772627
----------------------------------------- Iteration 1( 14) ---------------------------------------
POT+DIJ: cpu time 4.5165: real time 4.5225
HAMIL1: cpu time 12.2963: real time 12.3150
LRDIAG: cpu time 5.6308: real time 5.6376
LRDIIS: cpu time 36.9699: real time 37.0298
LRDIAG: cpu time 5.4669: real time 5.4690
MIXING: cpu time 0.0726: real time 0.0727
--------------------------------------------
LOOP: cpu time 69.7765: real time 69.8725
Broyden mixing:
rms(total) = 0.60461E-06 rms(broyden)= 0.60452E-06
rms(prec ) = 0.67194E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6228
2.9431 2.7542 2.4497 2.2314 1.8514 1.8514 1.0838 0.9872 0.9872 0.9331
0.7005 0.7005
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43055900
-V(xc)+E(xc) XCENC = 1.57126579
PAW double counting = 9.95893176 -9.94356550
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54379934
---------------------------------------------------
free energy TOTEN = -22.38772629 eV
energy without entropy = -22.38772629
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 44.376 0.001 -0.000
dielectric tensor component 1 : 7.011 0.000 -0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0338: real time 0.0335
FORNL : cpu time 15.5468: real time 15.5418
STRESS: cpu time 24.8492: real time 24.8804
FORCOR: cpu time 0.0693: real time 0.0694
OFIELD: cpu time 0.0072: real time 0.0072
FORLOC: cpu time 0.0305: real time 0.0305
FORNL : cpu time 15.5425: real time 15.5363
STRESS: cpu time 24.9374: real time 24.9486
FORCOR: cpu time 0.0685: real time 0.0685
OFIELD: cpu time 0.0128: real time 0.0128
FORNLD: cpu time 829.3583: real time 830.2009
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
0.00023 0.00048 48.65641 ( -0.00002 0.00000 1.90830)
0.00049 -0.00029 -0.00018 ( 0.00000 -0.00002 -0.00000)
48.65638 -0.00021 0.00077 ( 1.90830 -0.00000 -0.00002)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
0.00000 0.00001 0.58357
0.00001 -0.00000 -0.00000
0.58357 -0.00000 0.00001
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.90087 2.52650 2.66691 -0.00004 0.00011 ( 0.21283 4.00000)
1.54402 4.44778 7.58140 2.66684 -0.00004 -0.00004 ( 0.21283 4.00000)
0.00000 10.67730 10.10826 2.68007 -0.00001 0.00001 ( 0.21277 4.00000)
0.00000 0.02000 5.05336 2.68005 -0.00007 -0.00008 ( 0.21277 4.00000)
0.00000 3.57520 2.52650 2.66687 0.00001 0.00000 ( 0.21283 4.00000)
0.00000 1.77345 7.58140 2.66679 0.00006 -0.00007 ( 0.21283 4.00000)
1.54402 2.65432 10.10826 2.68002 0.00005 -0.00001 ( 0.21277 4.00000)
1.54402 2.69433 5.05336 2.68007 -0.00004 0.00002 ( 0.21277 4.00000)
1.54402 6.24952 2.52650 2.66687 0.00001 0.00007 ( 0.21283 4.00000)
1.54402 9.79643 7.58140 2.66691 -0.00008 -0.00004 ( 0.21283 4.00000)
0.00000 5.32865 10.10826 2.68013 -0.00001 0.00001 ( 0.21277 4.00000)
0.00000 5.36865 5.05336 2.68004 -0.00002 0.00001 ( 0.21277 4.00000)
0.00000 8.92385 2.52650 2.66695 -0.00007 0.00006 ( 0.21283 4.00000)
0.00000 7.12210 7.58140 2.66685 0.00002 -0.00000 ( 0.21283 4.00000)
1.54402 8.00297 10.10826 2.68008 -0.00002 -0.00002 ( 0.21277 4.00000)
1.54402 8.04298 5.05336 2.68003 -0.00004 -0.00001 ( 0.21277 4.00000)
4.63208 0.90087 2.52650 2.66691 -0.00010 0.00005 ( 0.21283 4.00000)
4.63208 4.44778 7.58140 2.66681 0.00000 -0.00010 ( 0.21283 4.00000)
3.08805 10.67730 10.10826 2.68003 -0.00003 -0.00002 ( 0.21277 4.00000)
3.08805 0.02000 5.05336 2.68007 -0.00003 0.00005 ( 0.21277 4.00000)
3.08805 3.57520 2.52650 2.66687 0.00006 0.00002 ( 0.21283 4.00000)
3.08805 1.77345 7.58140 2.66678 0.00000 -0.00002 ( 0.21283 4.00000)
4.63208 2.65432 10.10826 2.68009 -0.00007 0.00000 ( 0.21277 4.00000)
4.63208 2.69433 5.05336 2.68005 0.00002 -0.00000 ( 0.21277 4.00000)
4.63208 6.24952 2.52650 2.66683 -0.00011 0.00004 ( 0.21283 4.00000)
4.63208 9.79643 7.58140 2.66686 -0.00001 0.00003 ( 0.21283 4.00000)
3.08805 5.32865 10.10826 2.68006 -0.00005 0.00001 ( 0.21277 4.00000)
3.08805 5.36865 5.05336 2.68005 -0.00003 0.00000 ( 0.21277 4.00000)
3.08805 8.92385 2.52650 2.66684 0.00002 0.00005 ( 0.21283 4.00000)
3.08805 7.12210 7.58140 2.66688 -0.00000 0.00001 ( 0.21283 4.00000)
4.63208 8.00297 10.10826 2.68008 0.00004 -0.00001 ( 0.21277 4.00000)
4.63208 8.04298 5.05336 2.68010 -0.00001 0.00005 ( 0.21277 4.00000)
7.72012 0.90087 2.52650 2.66682 -0.00000 -0.00006 ( 0.21283 4.00000)
7.72012 4.44778 7.58140 2.66677 0.00001 -0.00003 ( 0.21283 4.00000)
6.17610 10.67730 10.10826 2.68006 -0.00001 -0.00006 ( 0.21277 4.00000)
6.17610 0.02000 5.05336 2.67999 -0.00002 0.00005 ( 0.21277 4.00000)
6.17610 3.57520 2.52650 2.66690 -0.00004 0.00009 ( 0.21283 4.00000)
6.17610 1.77345 7.58140 2.66680 0.00001 -0.00004 ( 0.21283 4.00000)
7.72012 2.65432 10.10826 2.68001 -0.00000 -0.00002 ( 0.21277 4.00000)
7.72012 2.69433 5.05336 2.68007 -0.00004 -0.00006 ( 0.21277 4.00000)
7.72012 6.24952 2.52650 2.66687 -0.00004 0.00009 ( 0.21283 4.00000)
7.72012 9.79643 7.58140 2.66690 -0.00003 0.00005 ( 0.21283 4.00000)
6.17610 5.32865 10.10826 2.68005 -0.00000 0.00004 ( 0.21277 4.00000)
6.17610 5.36865 5.05336 2.68012 0.00001 -0.00004 ( 0.21277 4.00000)
6.17610 8.92385 2.52650 2.66693 0.00010 0.00009 ( 0.21283 4.00000)
6.17610 7.12210 7.58140 2.66686 -0.00002 -0.00007 ( 0.21283 4.00000)
7.72012 8.00297 10.10826 2.68006 0.00001 -0.00001 ( 0.21277 4.00000)
7.72012 8.04298 5.05336 2.68002 -0.00005 -0.00002 ( 0.21277 4.00000)
10.80818 0.90087 2.52650 2.66678 -0.00008 0.00013 ( 0.21283 4.00000)
10.80818 4.44778 7.58140 2.66682 -0.00003 -0.00000 ( 0.21283 4.00000)
9.26415 10.67730 10.10826 2.68009 0.00002 0.00004 ( 0.21277 4.00000)
9.26415 0.02000 5.05336 2.68012 -0.00000 0.00003 ( 0.21277 4.00000)
9.26415 3.57520 2.52650 2.66686 -0.00002 0.00006 ( 0.21283 4.00000)
9.26415 1.77345 7.58140 2.66683 0.00005 -0.00004 ( 0.21283 4.00000)
10.80818 2.65432 10.10826 2.68001 0.00000 -0.00002 ( 0.21277 4.00000)
10.80818 2.69433 5.05336 2.68006 -0.00003 0.00003 ( 0.21277 4.00000)
10.80818 6.24952 2.52650 2.66688 0.00001 0.00008 ( 0.21283 4.00000)
10.80818 9.79643 7.58140 2.66685 -0.00006 0.00000 ( 0.21283 4.00000)
9.26415 5.32865 10.10826 2.68007 -0.00001 -0.00002 ( 0.21277 4.00000)
9.26415 5.36865 5.05336 2.68006 0.00004 0.00005 ( 0.21277 4.00000)
9.26415 8.92385 2.52650 2.66694 -0.00001 0.00006 ( 0.21283 4.00000)
9.26415 7.12210 7.58140 2.66689 -0.00004 -0.00007 ( 0.21283 4.00000)
10.80818 8.00297 10.10826 2.68013 -0.00004 -0.00001 ( 0.21277 4.00000)
10.80818 8.04298 5.05336 2.68004 -0.00001 -0.00007 ( 0.21277 4.00000)
1.54402 0.91129 4.42750 -2.69521 0.00006 -0.00007 ( -0.08973 4.00000)
1.54402 4.43736 9.48240 -2.69521 -0.00008 0.00003 ( -0.08973 4.00000)
0.00000 0.00610 1.89354 -2.64853 -0.00014 0.00014 ( -0.08957 4.00000)
0.00000 10.69119 6.94844 -2.64855 -0.00007 -0.00000 ( -0.08957 4.00000)
0.00000 3.58562 4.42750 -2.69517 0.00002 -0.00007 ( -0.08973 4.00000)
0.00000 1.76303 9.48240 -2.69522 0.00005 -0.00012 ( -0.08973 4.00000)
1.54402 2.68044 1.89354 -2.64852 0.00007 -0.00005 ( -0.08957 4.00000)
1.54402 2.66821 6.94844 -2.64882 0.00009 -0.00006 ( -0.08957 4.00000)
1.54402 6.25994 4.42750 -2.69508 -0.00000 0.00006 ( -0.08973 4.00000)
1.54402 9.78601 9.48240 -2.69500 -0.00015 -0.00013 ( -0.08973 4.00000)
0.00000 5.35477 1.89354 -2.64847 -0.00015 0.00011 ( -0.08957 4.00000)
0.00000 5.34253 6.94844 -2.64866 -0.00015 -0.00005 ( -0.08957 4.00000)
0.00000 8.93427 4.42750 -2.69503 -0.00006 -0.00009 ( -0.08973 4.00000)
0.00000 7.11168 9.48240 -2.69522 -0.00005 0.00006 ( -0.08973 4.00000)
1.54402 8.02909 1.89354 -2.64860 -0.00008 0.00009 ( -0.08957 4.00000)
1.54402 8.01686 6.94844 -2.64856 0.00002 0.00008 ( -0.08957 4.00000)
4.63208 0.91129 4.42750 -2.69511 -0.00006 0.00001 ( -0.08973 4.00000)
4.63208 4.43736 9.48240 -2.69525 -0.00007 -0.00000 ( -0.08973 4.00000)
3.08805 0.00610 1.89354 -2.64858 -0.00017 0.00001 ( -0.08957 4.00000)
3.08805 10.69119 6.94844 -2.64867 -0.00018 -0.00010 ( -0.08957 4.00000)
3.08805 3.58562 4.42750 -2.69525 -0.00007 0.00001 ( -0.08973 4.00000)
3.08805 1.76303 9.48240 -2.69526 -0.00004 0.00014 ( -0.08973 4.00000)
4.63208 2.68044 1.89354 -2.64851 -0.00001 0.00019 ( -0.08957 4.00000)
4.63208 2.66821 6.94844 -2.64874 -0.00007 0.00005 ( -0.08957 4.00000)
4.63208 6.25994 4.42750 -2.69506 -0.00014 -0.00005 ( -0.08973 4.00000)
4.63208 9.78601 9.48240 -2.69511 -0.00000 0.00006 ( -0.08973 4.00000)
3.08805 5.35477 1.89354 -2.64835 -0.00025 0.00004 ( -0.08957 4.00000)
3.08805 5.34253 6.94844 -2.64861 -0.00001 0.00003 ( -0.08957 4.00000)
3.08805 8.93427 4.42750 -2.69501 -0.00000 0.00000 ( -0.08973 4.00000)
3.08805 7.11168 9.48240 -2.69521 -0.00018 0.00001 ( -0.08973 4.00000)
4.63208 8.02909 1.89354 -2.64857 -0.00007 0.00006 ( -0.08957 4.00000)
4.63208 8.01686 6.94844 -2.64854 -0.00009 -0.00002 ( -0.08957 4.00000)
7.72012 0.91129 4.42750 -2.69515 0.00007 0.00003 ( -0.08973 4.00000)
7.72012 4.43736 9.48240 -2.69527 -0.00018 -0.00001 ( -0.08973 4.00000)
6.17610 0.00610 1.89354 -2.64850 -0.00003 0.00015 ( -0.08957 4.00000)
6.17610 10.69119 6.94844 -2.64877 0.00007 -0.00006 ( -0.08957 4.00000)
6.17610 3.58562 4.42750 -2.69515 0.00000 0.00006 ( -0.08973 4.00000)
6.17610 1.76303 9.48240 -2.69531 -0.00013 -0.00004 ( -0.08973 4.00000)
7.72012 2.68044 1.89354 -2.64849 -0.00019 0.00004 ( -0.08957 4.00000)
7.72012 2.66821 6.94844 -2.64869 -0.00017 0.00005 ( -0.08957 4.00000)
7.72012 6.25994 4.42750 -2.69516 0.00003 -0.00016 ( -0.08973 4.00000)
7.72012 9.78601 9.48240 -2.69513 -0.00003 -0.00002 ( -0.08973 4.00000)
6.17610 5.35477 1.89354 -2.64848 -0.00016 0.00001 ( -0.08957 4.00000)
6.17610 5.34253 6.94844 -2.64868 0.00006 -0.00006 ( -0.08957 4.00000)
6.17610 8.93427 4.42750 -2.69491 -0.00005 0.00006 ( -0.08973 4.00000)
6.17610 7.11168 9.48240 -2.69523 -0.00001 0.00009 ( -0.08973 4.00000)
7.72012 8.02909 1.89354 -2.64846 -0.00010 0.00004 ( -0.08957 4.00000)
7.72012 8.01686 6.94844 -2.64857 -0.00012 0.00008 ( -0.08957 4.00000)
10.80818 0.91129 4.42750 -2.69526 -0.00013 0.00002 ( -0.08973 4.00000)
10.80818 4.43736 9.48240 -2.69522 -0.00006 0.00015 ( -0.08973 4.00000)
9.26415 0.00610 1.89354 -2.64853 -0.00001 0.00004 ( -0.08957 4.00000)
9.26415 10.69119 6.94844 -2.64868 0.00001 -0.00005 ( -0.08957 4.00000)
9.26415 3.58562 4.42750 -2.69520 -0.00014 -0.00015 ( -0.08973 4.00000)
9.26415 1.76303 9.48240 -2.69522 -0.00009 -0.00011 ( -0.08973 4.00000)
10.80818 2.68044 1.89354 -2.64841 -0.00011 -0.00006 ( -0.08957 4.00000)
10.80818 2.66821 6.94844 -2.64882 -0.00003 -0.00008 ( -0.08957 4.00000)
10.80818 6.25994 4.42750 -2.69500 0.00009 -0.00006 ( -0.08973 4.00000)
10.80818 9.78601 9.48240 -2.69508 -0.00011 0.00006 ( -0.08973 4.00000)
9.26415 5.35477 1.89354 -2.64863 -0.00006 0.00008 ( -0.08957 4.00000)
9.26415 5.34253 6.94844 -2.64864 0.00011 0.00001 ( -0.08957 4.00000)
9.26415 8.93427 4.42750 -2.69498 -0.00008 0.00019 ( -0.08973 4.00000)
9.26415 7.11168 9.48240 -2.69521 -0.00011 0.00004 ( -0.08973 4.00000)
10.80818 8.02909 1.89354 -2.64853 -0.00006 0.00012 ( -0.08957 4.00000)
10.80818 8.01686 6.94844 -2.64858 -0.00010 0.00010 ( -0.08957 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.10185 -0.00481 0.00131
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 4.2588: real time 4.2682
HAMIL1: cpu time 12.3031: real time 12.3226
LRDIAG: cpu time 5.8025: real time 5.8120
LRDIIS: cpu time 31.2737: real time 31.3313
LRDIAG: cpu time 8.3716: real time 8.3818
--------------------------------------------
LOOP: cpu time 62.0098: real time 62.1161
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 = -22.45542820
---------------------------------------------------
free energy TOTEN = -22.45542820 eV
energy without entropy = -22.45542820
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 4.4071: real time 4.4126
HAMIL1: cpu time 12.1597: real time 12.1738
LRDIAG: cpu time 5.7794: real time 5.7842
LRDIIS: cpu time 27.6699: real time 27.7222
LRDIAG: cpu time 8.4094: real time 8.4161
MIXING: cpu time 0.0885: real time 0.0888
--------------------------------------------
LOOP: cpu time 63.5195: real time 63.6121
Broyden mixing:
rms(total) = 0.69524E+00 rms(broyden)= 0.69494E+00
rms(prec ) = 0.81912E+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 = -23.03742394
---------------------------------------------------
free energy TOTEN = -23.03742394 eV
energy without entropy = -23.03742394
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 4.3462: real time 4.3499
HAMIL1: cpu time 12.2705: real time 12.2900
LRDIAG: cpu time 5.7242: real time 5.7332
LRDIIS: cpu time 28.2214: real time 28.2745
LRDIAG: cpu time 5.4607: real time 5.4634
MIXING: cpu time 0.0327: real time 0.0328
--------------------------------------------
LOOP: cpu time 60.8837: real time 60.9756
Broyden mixing:
rms(total) = 0.41050E+00 rms(broyden)= 0.41048E+00
rms(prec ) = 0.47754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3595
2.3595
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43676999
-V(xc)+E(xc) XCENC = 0.25207618
PAW double counting = 1.95351729 -1.95135798
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.20876829
---------------------------------------------------
free energy TOTEN = -22.39130279 eV
energy without entropy = -22.39130279
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 3.4246: real time 3.4314
HAMIL1: cpu time 12.4299: real time 12.4565
LRDIAG: cpu time 5.8541: real time 5.8613
LRDIIS: cpu time 28.6816: real time 28.7534
LRDIAG: cpu time 5.4716: real time 5.4837
MIXING: cpu time 0.0617: real time 0.0619
--------------------------------------------
LOOP: cpu time 60.7830: real time 60.9132
Broyden mixing:
rms(total) = 0.63879E-01 rms(broyden)= 0.63873E-01
rms(prec ) = 0.72562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2181
2.0542 2.3820
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.32286699
-V(xc)+E(xc) XCENC = 1.41464594
PAW double counting = 10.46487247 -10.45153928
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.40726823
---------------------------------------------------
free energy TOTEN = -22.30215610 eV
energy without entropy = -22.30215610
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 3.7184: real time 3.7242
HAMIL1: cpu time 12.4284: real time 12.4472
LRDIAG: cpu time 5.8963: real time 5.9050
LRDIIS: cpu time 28.8614: real time 28.9372
LRDIAG: cpu time 5.4882: real time 5.4959
MIXING: cpu time 0.0670: real time 0.0671
--------------------------------------------
LOOP: cpu time 61.3369: real time 61.4608
Broyden mixing:
rms(total) = 0.77330E-02 rms(broyden)= 0.77312E-02
rms(prec ) = 0.84418E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0144
1.4766 2.4662 2.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.39938829
-V(xc)+E(xc) XCENC = 1.54565809
PAW double counting = 10.37313275 -10.35764370
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.49951946
---------------------------------------------------
free energy TOTEN = -22.33776061 eV
energy without entropy = -22.33776061
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 3.7668: real time 3.7731
HAMIL1: cpu time 12.4521: real time 12.4749
LRDIAG: cpu time 5.9349: real time 5.9416
LRDIIS: cpu time 29.6772: real time 29.7357
LRDIAG: cpu time 5.4702: real time 5.4753
MIXING: cpu time 0.0563: real time 0.0563
--------------------------------------------
LOOP: cpu time 62.1666: real time 62.2751
Broyden mixing:
rms(total) = 0.37096E-02 rms(broyden)= 0.37090E-02
rms(prec ) = 0.39868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0831
1.0437 1.8543 2.9219 2.5128
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41138624
-V(xc)+E(xc) XCENC = 1.55913730
PAW double counting = 10.16648752 -10.15104289
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.50601415
---------------------------------------------------
free energy TOTEN = -22.34281845 eV
energy without entropy = -22.34281845
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 4.4000: real time 4.4090
HAMIL1: cpu time 12.4640: real time 12.4833
LRDIAG: cpu time 5.8400: real time 5.8462
LRDIIS: cpu time 29.6503: real time 29.7070
LRDIAG: cpu time 5.4854: real time 5.4898
MIXING: cpu time 0.0468: real time 0.0469
--------------------------------------------
LOOP: cpu time 62.8976: real time 63.0036
Broyden mixing:
rms(total) = 0.70802E-03 rms(broyden)= 0.70777E-03
rms(prec ) = 0.85541E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8722
2.8027 2.4231 1.9903 0.9589 1.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41478843
-V(xc)+E(xc) XCENC = 1.56542260
PAW double counting = 9.97228539 -9.95693362
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51212771
---------------------------------------------------
free energy TOTEN = -22.34614177 eV
energy without entropy = -22.34614177
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 5.0711: real time 5.0770
HAMIL1: cpu time 12.7048: real time 12.7216
LRDIAG: cpu time 5.8099: real time 5.8191
LRDIIS: cpu time 30.3250: real time 30.3940
LRDIAG: cpu time 5.4841: real time 5.4916
MIXING: cpu time 0.0512: real time 0.0511
--------------------------------------------
LOOP: cpu time 64.3157: real time 64.4292
Broyden mixing:
rms(total) = 0.22807E-03 rms(broyden)= 0.22796E-03
rms(prec ) = 0.26835E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8107
2.8923 2.4535 1.9252 1.6532 0.9699 0.9699
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41771434
-V(xc)+E(xc) XCENC = 1.56642121
PAW double counting = 9.99099216 -9.97563503
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51017517
---------------------------------------------------
free energy TOTEN = -22.34611116 eV
energy without entropy = -22.34611116
----------------------------------------- Iteration 2( 9) ---------------------------------------
POT+DIJ: cpu time 4.3833: real time 4.3896
HAMIL1: cpu time 12.4438: real time 12.4649
LRDIAG: cpu time 5.8125: real time 5.8204
LRDIIS: cpu time 30.9596: real time 31.0180
LRDIAG: cpu time 5.4784: real time 5.4877
MIXING: cpu time 0.0492: real time 0.0492
--------------------------------------------
LOOP: cpu time 63.9713: real time 64.0785
Broyden mixing:
rms(total) = 0.71132E-04 rms(broyden)= 0.71113E-04
rms(prec ) = 0.76489E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8170
2.8656 2.4728 2.2504 1.8621 1.3064 1.0201 0.9414
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41724700
-V(xc)+E(xc) XCENC = 1.56639160
PAW double counting = 9.98892081 -9.97355813
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51069886
---------------------------------------------------
free energy TOTEN = -22.34619158 eV
energy without entropy = -22.34619158
----------------------------------------- Iteration 2( 10) ---------------------------------------
POT+DIJ: cpu time 4.5651: real time 4.5723
HAMIL1: cpu time 12.5075: real time 12.5314
LRDIAG: cpu time 5.6752: real time 5.6801
LRDIIS: cpu time 32.9702: real time 33.0631
LRDIAG: cpu time 5.4882: real time 5.4942
MIXING: cpu time 0.0462: real time 0.0464
--------------------------------------------
LOOP: cpu time 66.1258: real time 66.2682
Broyden mixing:
rms(total) = 0.25099E-04 rms(broyden)= 0.25096E-04
rms(prec ) = 0.28618E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7579
2.9012 2.4797 2.4080 1.9749 0.9557 0.9557 1.1940 1.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41724610
-V(xc)+E(xc) XCENC = 1.56637410
PAW double counting = 9.99106898 -9.97570395
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51068995
---------------------------------------------------
free energy TOTEN = -22.34619693 eV
energy without entropy = -22.34619693
----------------------------------------- Iteration 2( 11) ---------------------------------------
POT+DIJ: cpu time 4.2875: real time 4.2969
HAMIL1: cpu time 12.4462: real time 12.4677
LRDIAG: cpu time 5.8777: real time 5.8848
LRDIIS: cpu time 34.1014: real time 34.1690
LRDIAG: cpu time 5.5383: real time 5.5444
MIXING: cpu time 0.0430: real time 0.0430
--------------------------------------------
LOOP: cpu time 67.1559: real time 67.2754
Broyden mixing:
rms(total) = 0.85226E-05 rms(broyden)= 0.85207E-05
rms(prec ) = 0.98090E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7668
2.9060 2.6427 2.4493 2.0067 1.8358 1.1528 1.0616 0.9622 0.8845
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41721701
-V(xc)+E(xc) XCENC = 1.56638171
PAW double counting = 9.99181559 -9.97644926
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51073306
---------------------------------------------------
free energy TOTEN = -22.34620204 eV
energy without entropy = -22.34620204
----------------------------------------- Iteration 2( 12) ---------------------------------------
POT+DIJ: cpu time 4.3715: real time 4.3800
HAMIL1: cpu time 12.4046: real time 12.4176
LRDIAG: cpu time 5.6394: real time 5.6451
LRDIIS: cpu time 35.0378: real time 35.0968
LRDIAG: cpu time 5.3570: real time 5.3598
MIXING: cpu time 0.0486: real time 0.0487
--------------------------------------------
LOOP: cpu time 68.0674: real time 68.1591
Broyden mixing:
rms(total) = 0.19857E-05 rms(broyden)= 0.19851E-05
rms(prec ) = 0.22654E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7148
2.9240 2.6986 2.4375 2.1156 1.8793 1.2696 1.1007 0.9451 0.8890 0.8890
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41722149
-V(xc)+E(xc) XCENC = 1.56638188
PAW double counting = 9.99203452 -9.97666826
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51072962
---------------------------------------------------
free energy TOTEN = -22.34620297 eV
energy without entropy = -22.34620297
----------------------------------------- Iteration 2( 13) ---------------------------------------
POT+DIJ: cpu time 4.0528: real time 4.0587
HAMIL1: cpu time 12.0567: real time 12.0742
LRDIAG: cpu time 6.0743: real time 6.0826
LRDIIS: cpu time 36.1800: real time 36.2480
LRDIAG: cpu time 5.5384: real time 5.5439
MIXING: cpu time 0.0709: real time 0.0710
--------------------------------------------
LOOP: cpu time 68.7610: real time 68.8738
Broyden mixing:
rms(total) = 0.11967E-05 rms(broyden)= 0.11964E-05
rms(prec ) = 0.13776E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6548
2.9236 2.7044 2.4407 2.1724 1.8962 1.2542 1.1984 0.9659 0.9659 0.9362
0.7447
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41722169
-V(xc)+E(xc) XCENC = 1.56638192
PAW double counting = 9.99206656 -9.97670032
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51072966
---------------------------------------------------
free energy TOTEN = -22.34620320 eV
energy without entropy = -22.34620320
----------------------------------------- Iteration 2( 14) ---------------------------------------
POT+DIJ: cpu time 4.0389: real time 4.0468
HAMIL1: cpu time 12.2252: real time 12.2432
LRDIAG: cpu time 5.9615: real time 5.9684
LRDIIS: cpu time 36.7998: real time 36.8755
LRDIAG: cpu time 5.4703: real time 5.4760
MIXING: cpu time 0.0643: real time 0.0644
--------------------------------------------
LOOP: cpu time 69.4032: real time 69.5232
Broyden mixing:
rms(total) = 0.60064E-06 rms(broyden)= 0.60051E-06
rms(prec ) = 0.65231E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6043
2.9286 2.7067 2.4442 2.1942 1.8949 1.3261 1.3261 1.0318 1.0318 0.9361
0.8341 0.5974
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41722308
-V(xc)+E(xc) XCENC = 1.56638227
PAW double counting = 9.99207154 -9.97670532
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51072853
---------------------------------------------------
free energy TOTEN = -22.34620313 eV
energy without entropy = -22.34620313
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.001 44.294 0.000
dielectric tensor component 2 : 0.000 7.000 0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0322: real time 0.0322
FORNL : cpu time 15.6054: real time 15.6124
STRESS: cpu time 24.7818: real time 24.8179
FORCOR: cpu time 0.0714: real time 0.0715
OFIELD: cpu time 0.0121: real time 0.0121
FORLOC: cpu time 0.0356: real time 0.0359
FORNL : cpu time 15.6038: real time 15.6117
STRESS: cpu time 24.9502: real time 24.9843
FORCOR: cpu time 0.0657: real time 0.0658
OFIELD: cpu time 0.0102: real time 0.0102
FORNLD: cpu time 823.5290: real time 825.1188
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
0.00052 0.00062 0.00113 ( 0.00000 0.00001 0.00001)
0.00062 -0.00042 48.43387 ( 0.00001 -0.00001 1.91714)
0.00111 48.43390 0.00014 ( 0.00001 1.91714 -0.00001)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
0.00001 0.00001 0.00001
0.00001 -0.00000 0.58090
0.00001 0.58090 0.00000
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.90087 2.52650 -0.00005 2.67312 -0.00652 ( 0.21283 4.00000)
1.54402 4.44778 7.58140 -0.00000 2.67315 0.00664 ( 0.21283 4.00000)
0.00000 10.67730 10.10826 -0.00006 2.67554 0.00397 ( 0.21277 4.00000)
0.00000 0.02000 5.05336 -0.00002 2.67552 -0.00386 ( 0.21277 4.00000)
0.00000 3.57520 2.52650 -0.00006 2.67314 -0.00651 ( 0.21283 4.00000)
0.00000 1.77345 7.58140 -0.00006 2.67310 0.00649 ( 0.21283 4.00000)
1.54402 2.65432 10.10826 -0.00009 2.67554 0.00383 ( 0.21277 4.00000)
1.54402 2.69433 5.05336 -0.00007 2.67554 -0.00388 ( 0.21277 4.00000)
1.54402 6.24952 2.52650 0.00000 2.67317 -0.00659 ( 0.21283 4.00000)
1.54402 9.79643 7.58140 -0.00003 2.67314 0.00652 ( 0.21283 4.00000)
0.00000 5.32865 10.10826 -0.00003 2.67558 0.00385 ( 0.21277 4.00000)
0.00000 5.36865 5.05336 -0.00003 2.67548 -0.00393 ( 0.21277 4.00000)
0.00000 8.92385 2.52650 -0.00000 2.67316 -0.00652 ( 0.21283 4.00000)
0.00000 7.12210 7.58140 -0.00009 2.67313 0.00656 ( 0.21283 4.00000)
1.54402 8.00297 10.10826 -0.00001 2.67555 0.00390 ( 0.21277 4.00000)
1.54402 8.04298 5.05336 -0.00000 2.67556 -0.00393 ( 0.21277 4.00000)
4.63208 0.90087 2.52650 -0.00001 2.67311 -0.00656 ( 0.21283 4.00000)
4.63208 4.44778 7.58140 -0.00000 2.67311 0.00654 ( 0.21283 4.00000)
3.08805 10.67730 10.10826 -0.00002 2.67549 0.00389 ( 0.21277 4.00000)
3.08805 0.02000 5.05336 -0.00001 2.67554 -0.00386 ( 0.21277 4.00000)
3.08805 3.57520 2.52650 -0.00005 2.67308 -0.00654 ( 0.21283 4.00000)
3.08805 1.77345 7.58140 -0.00002 2.67310 0.00657 ( 0.21283 4.00000)
4.63208 2.65432 10.10826 -0.00010 2.67552 0.00382 ( 0.21277 4.00000)
4.63208 2.69433 5.05336 -0.00002 2.67552 -0.00386 ( 0.21277 4.00000)
4.63208 6.24952 2.52650 0.00001 2.67315 -0.00653 ( 0.21283 4.00000)
4.63208 9.79643 7.58140 -0.00007 2.67311 0.00652 ( 0.21283 4.00000)
3.08805 5.32865 10.10826 0.00000 2.67557 0.00375 ( 0.21277 4.00000)
3.08805 5.36865 5.05336 -0.00003 2.67553 -0.00394 ( 0.21277 4.00000)
3.08805 8.92385 2.52650 -0.00003 2.67317 -0.00654 ( 0.21283 4.00000)
3.08805 7.12210 7.58140 0.00006 2.67316 0.00655 ( 0.21283 4.00000)
4.63208 8.00297 10.10826 0.00001 2.67550 0.00393 ( 0.21277 4.00000)
4.63208 8.04298 5.05336 -0.00004 2.67556 -0.00387 ( 0.21277 4.00000)
7.72012 0.90087 2.52650 -0.00004 2.67315 -0.00658 ( 0.21283 4.00000)
7.72012 4.44778 7.58140 -0.00004 2.67314 0.00655 ( 0.21283 4.00000)
6.17610 10.67730 10.10826 -0.00010 2.67549 0.00394 ( 0.21277 4.00000)
6.17610 0.02000 5.05336 0.00004 2.67547 -0.00396 ( 0.21277 4.00000)
6.17610 3.57520 2.52650 0.00003 2.67312 -0.00650 ( 0.21283 4.00000)
6.17610 1.77345 7.58140 -0.00002 2.67319 0.00646 ( 0.21283 4.00000)
7.72012 2.65432 10.10826 0.00000 2.67554 0.00387 ( 0.21277 4.00000)
7.72012 2.69433 5.05336 0.00002 2.67553 -0.00387 ( 0.21277 4.00000)
7.72012 6.24952 2.52650 0.00000 2.67313 -0.00657 ( 0.21283 4.00000)
7.72012 9.79643 7.58140 0.00003 2.67312 0.00656 ( 0.21283 4.00000)
6.17610 5.32865 10.10826 -0.00006 2.67561 0.00382 ( 0.21277 4.00000)
6.17610 5.36865 5.05336 -0.00006 2.67556 -0.00390 ( 0.21277 4.00000)
6.17610 8.92385 2.52650 -0.00006 2.67317 -0.00647 ( 0.21283 4.00000)
6.17610 7.12210 7.58140 -0.00007 2.67308 0.00654 ( 0.21283 4.00000)
7.72012 8.00297 10.10826 0.00001 2.67553 0.00389 ( 0.21277 4.00000)
7.72012 8.04298 5.05336 0.00001 2.67560 -0.00389 ( 0.21277 4.00000)
10.80818 0.90087 2.52650 -0.00008 2.67311 -0.00654 ( 0.21283 4.00000)
10.80818 4.44778 7.58140 -0.00002 2.67311 0.00658 ( 0.21283 4.00000)
9.26415 10.67730 10.10826 0.00001 2.67552 0.00393 ( 0.21277 4.00000)
9.26415 0.02000 5.05336 0.00008 2.67558 -0.00385 ( 0.21277 4.00000)
9.26415 3.57520 2.52650 -0.00003 2.67308 -0.00652 ( 0.21283 4.00000)
9.26415 1.77345 7.58140 0.00005 2.67313 0.00651 ( 0.21283 4.00000)
10.80818 2.65432 10.10826 -0.00003 2.67553 0.00380 ( 0.21277 4.00000)
10.80818 2.69433 5.05336 -0.00002 2.67554 -0.00393 ( 0.21277 4.00000)
10.80818 6.24952 2.52650 0.00002 2.67309 -0.00654 ( 0.21283 4.00000)
10.80818 9.79643 7.58140 0.00001 2.67314 0.00654 ( 0.21283 4.00000)
9.26415 5.32865 10.10826 0.00007 2.67556 0.00384 ( 0.21277 4.00000)
9.26415 5.36865 5.05336 -0.00003 2.67552 -0.00392 ( 0.21277 4.00000)
9.26415 8.92385 2.52650 0.00005 2.67316 -0.00654 ( 0.21283 4.00000)
9.26415 7.12210 7.58140 0.00005 2.67313 0.00656 ( 0.21283 4.00000)
10.80818 8.00297 10.10826 0.00001 2.67551 0.00388 ( 0.21277 4.00000)
10.80818 8.04298 5.05336 -0.00004 2.67552 -0.00391 ( 0.21277 4.00000)
1.54402 0.91129 4.42750 0.00000 -2.69368 0.00531 ( -0.08973 4.00000)
1.54402 4.43736 9.48240 -0.00005 -2.69359 -0.00541 ( -0.08973 4.00000)
0.00000 0.00610 1.89354 -0.00004 -2.65065 -0.00001 ( -0.08957 4.00000)
0.00000 10.69119 6.94844 0.00000 -2.65088 0.00015 ( -0.08957 4.00000)
0.00000 3.58562 4.42750 0.00006 -2.69345 0.00517 ( -0.08973 4.00000)
0.00000 1.76303 9.48240 -0.00014 -2.69344 -0.00540 ( -0.08973 4.00000)
1.54402 2.68044 1.89354 -0.00030 -2.65066 -0.00022 ( -0.08957 4.00000)
1.54402 2.66821 6.94844 -0.00015 -2.65080 0.00001 ( -0.08957 4.00000)
1.54402 6.25994 4.42750 0.00012 -2.69357 0.00528 ( -0.08973 4.00000)
1.54402 9.78601 9.48240 0.00009 -2.69344 -0.00539 ( -0.08973 4.00000)
0.00000 5.35477 1.89354 -0.00007 -2.65087 -0.00013 ( -0.08957 4.00000)
0.00000 5.34253 6.94844 -0.00010 -2.65091 0.00011 ( -0.08957 4.00000)
0.00000 8.93427 4.42750 -0.00015 -2.69359 0.00544 ( -0.08973 4.00000)
0.00000 7.11168 9.48240 -0.00008 -2.69358 -0.00540 ( -0.08973 4.00000)
1.54402 8.02909 1.89354 -0.00029 -2.65076 -0.00031 ( -0.08957 4.00000)
1.54402 8.01686 6.94844 -0.00007 -2.65080 0.00027 ( -0.08957 4.00000)
4.63208 0.91129 4.42750 -0.00011 -2.69361 0.00541 ( -0.08973 4.00000)
4.63208 4.43736 9.48240 -0.00013 -2.69349 -0.00544 ( -0.08973 4.00000)
3.08805 0.00610 1.89354 -0.00009 -2.65075 -0.00009 ( -0.08957 4.00000)
3.08805 10.69119 6.94844 0.00004 -2.65093 0.00013 ( -0.08957 4.00000)
3.08805 3.58562 4.42750 -0.00001 -2.69347 0.00533 ( -0.08973 4.00000)
3.08805 1.76303 9.48240 -0.00007 -2.69357 -0.00533 ( -0.08973 4.00000)
4.63208 2.68044 1.89354 -0.00018 -2.65072 -0.00015 ( -0.08957 4.00000)
4.63208 2.66821 6.94844 0.00004 -2.65088 0.00012 ( -0.08957 4.00000)
4.63208 6.25994 4.42750 0.00004 -2.69347 0.00535 ( -0.08973 4.00000)
4.63208 9.78601 9.48240 -0.00000 -2.69358 -0.00530 ( -0.08973 4.00000)
3.08805 5.35477 1.89354 0.00000 -2.65066 -0.00030 ( -0.08957 4.00000)
3.08805 5.34253 6.94844 -0.00006 -2.65084 0.00019 ( -0.08957 4.00000)
3.08805 8.93427 4.42750 -0.00017 -2.69360 0.00530 ( -0.08973 4.00000)
3.08805 7.11168 9.48240 0.00000 -2.69360 -0.00538 ( -0.08973 4.00000)
4.63208 8.02909 1.89354 -0.00015 -2.65070 -0.00019 ( -0.08957 4.00000)
4.63208 8.01686 6.94844 -0.00007 -2.65083 0.00008 ( -0.08957 4.00000)
7.72012 0.91129 4.42750 -0.00010 -2.69359 0.00545 ( -0.08973 4.00000)
7.72012 4.43736 9.48240 0.00000 -2.69356 -0.00531 ( -0.08973 4.00000)
6.17610 0.00610 1.89354 -0.00015 -2.65072 -0.00010 ( -0.08957 4.00000)
6.17610 10.69119 6.94844 -0.00013 -2.65086 0.00023 ( -0.08957 4.00000)
6.17610 3.58562 4.42750 -0.00002 -2.69348 0.00538 ( -0.08973 4.00000)
6.17610 1.76303 9.48240 -0.00006 -2.69355 -0.00545 ( -0.08973 4.00000)
7.72012 2.68044 1.89354 -0.00022 -2.65082 -0.00002 ( -0.08957 4.00000)
7.72012 2.66821 6.94844 -0.00003 -2.65091 0.00008 ( -0.08957 4.00000)
7.72012 6.25994 4.42750 0.00009 -2.69360 0.00523 ( -0.08973 4.00000)
7.72012 9.78601 9.48240 0.00003 -2.69352 -0.00539 ( -0.08973 4.00000)
6.17610 5.35477 1.89354 -0.00011 -2.65068 -0.00013 ( -0.08957 4.00000)
6.17610 5.34253 6.94844 -0.00003 -2.65082 0.00021 ( -0.08957 4.00000)
6.17610 8.93427 4.42750 0.00006 -2.69356 0.00532 ( -0.08973 4.00000)
6.17610 7.11168 9.48240 -0.00013 -2.69353 -0.00537 ( -0.08973 4.00000)
7.72012 8.02909 1.89354 -0.00008 -2.65075 -0.00027 ( -0.08957 4.00000)
7.72012 8.01686 6.94844 0.00011 -2.65080 0.00008 ( -0.08957 4.00000)
10.80818 0.91129 4.42750 -0.00011 -2.69351 0.00538 ( -0.08973 4.00000)
10.80818 4.43736 9.48240 -0.00005 -2.69358 -0.00535 ( -0.08973 4.00000)
9.26415 0.00610 1.89354 -0.00003 -2.65064 -0.00018 ( -0.08957 4.00000)
9.26415 10.69119 6.94844 -0.00005 -2.65077 0.00027 ( -0.08957 4.00000)
9.26415 3.58562 4.42750 -0.00005 -2.69351 0.00524 ( -0.08973 4.00000)
9.26415 1.76303 9.48240 -0.00002 -2.69352 -0.00527 ( -0.08973 4.00000)
10.80818 2.68044 1.89354 -0.00011 -2.65066 -0.00012 ( -0.08957 4.00000)
10.80818 2.66821 6.94844 -0.00007 -2.65091 0.00006 ( -0.08957 4.00000)
10.80818 6.25994 4.42750 0.00004 -2.69348 0.00535 ( -0.08973 4.00000)
10.80818 9.78601 9.48240 -0.00005 -2.69352 -0.00538 ( -0.08973 4.00000)
9.26415 5.35477 1.89354 -0.00021 -2.65071 -0.00035 ( -0.08957 4.00000)
9.26415 5.34253 6.94844 -0.00002 -2.65082 0.00014 ( -0.08957 4.00000)
9.26415 8.93427 4.42750 0.00004 -2.69359 0.00545 ( -0.08973 4.00000)
9.26415 7.11168 9.48240 0.00011 -2.69366 -0.00539 ( -0.08973 4.00000)
10.80818 8.02909 1.89354 -0.00016 -2.65081 -0.00029 ( -0.08957 4.00000)
10.80818 8.01686 6.94844 -0.00004 -2.65079 0.00019 ( -0.08957 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00481 0.13869 -0.00145
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 4.4600: real time 4.4691
HAMIL1: cpu time 12.4519: real time 12.4704
LRDIAG: cpu time 5.7588: real time 5.7681
LRDIIS: cpu time 34.5441: real time 34.6221
LRDIAG: cpu time 8.4126: real time 8.4192
--------------------------------------------
LOOP: cpu time 65.6277: real time 65.7492
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 = -23.42121112
---------------------------------------------------
free energy TOTEN = -23.42121112 eV
energy without entropy = -23.42121112
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 4.3842: real time 4.3910
HAMIL1: cpu time 12.3418: real time 12.3595
LRDIAG: cpu time 5.7881: real time 5.7971
LRDIIS: cpu time 27.8894: real time 27.9426
LRDIAG: cpu time 8.3417: real time 8.3551
MIXING: cpu time 0.0545: real time 0.0546
--------------------------------------------
LOOP: cpu time 63.6106: real time 63.7170
Broyden mixing:
rms(total) = 0.70081E+00 rms(broyden)= 0.70041E+00
rms(prec ) = 0.82266E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.00000000
-V(xc)+E(xc) XCENC = -0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -24.13858814
---------------------------------------------------
free energy TOTEN = -24.13858814 eV
energy without entropy = -24.13858814
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 4.5357: real time 4.5415
HAMIL1: cpu time 12.4106: real time 12.4255
LRDIAG: cpu time 5.8554: real time 5.8607
LRDIIS: cpu time 28.1470: real time 28.1986
LRDIAG: cpu time 5.4556: real time 5.4642
MIXING: cpu time 0.0668: real time 0.0669
--------------------------------------------
LOOP: cpu time 61.3083: real time 61.4010
Broyden mixing:
rms(total) = 0.41485E+00 rms(broyden)= 0.41483E+00
rms(prec ) = 0.48110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3721
2.3721
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43523568
-V(xc)+E(xc) XCENC = 0.25514682
PAW double counting = 1.95306226 -1.95068632
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.33803180
---------------------------------------------------
free energy TOTEN = -23.51574471 eV
energy without entropy = -23.51574471
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 4.8330: real time 4.8419
HAMIL1: cpu time 12.3770: real time 12.3945
LRDIAG: cpu time 6.0696: real time 6.0967
LRDIIS: cpu time 29.1119: real time 29.1669
LRDIAG: cpu time 5.9697: real time 5.9736
MIXING: cpu time 0.0849: real time 0.0850
--------------------------------------------
LOOP: cpu time 63.7457: real time 63.8645
Broyden mixing:
rms(total) = 0.62749E-01 rms(broyden)= 0.62745E-01
rms(prec ) = 0.71399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1977
1.9987 2.3967
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33679598
-V(xc)+E(xc) XCENC = 1.44185772
PAW double counting = 10.67246679 -10.65782700
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.55354754
---------------------------------------------------
free energy TOTEN = -23.43384601 eV
energy without entropy = -23.43384601
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 5.3428: real time 5.3506
HAMIL1: cpu time 13.0735: real time 13.0938
LRDIAG: cpu time 5.8165: real time 5.8232
LRDIIS: cpu time 28.8844: real time 28.9380
LRDIAG: cpu time 5.5045: real time 5.5103
MIXING: cpu time 0.0630: real time 0.0631
--------------------------------------------
LOOP: cpu time 63.5535: real time 63.6532
Broyden mixing:
rms(total) = 0.91825E-02 rms(broyden)= 0.91804E-02
rms(prec ) = 0.10176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0017
1.4520 2.4388 2.1144
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41235686
-V(xc)+E(xc) XCENC = 1.56777020
PAW double counting = 10.74370949 -10.72694086
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.63886978
---------------------------------------------------
free energy TOTEN = -23.46668781 eV
energy without entropy = -23.46668781
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 4.3997: real time 4.4067
HAMIL1: cpu time 12.4953: real time 12.5166
LRDIAG: cpu time 5.8329: real time 5.8411
LRDIIS: cpu time 29.6461: real time 29.6994
LRDIAG: cpu time 5.3918: real time 5.3963
MIXING: cpu time 0.0523: real time 0.0524
--------------------------------------------
LOOP: cpu time 62.6299: real time 62.7286
Broyden mixing:
rms(total) = 0.37684E-02 rms(broyden)= 0.37676E-02
rms(prec ) = 0.40959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8903
0.9810 2.4465 2.4465 1.6871
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42227300
-V(xc)+E(xc) XCENC = 1.58159410
PAW double counting = 10.53569424 -10.51894318
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64817108
---------------------------------------------------
free energy TOTEN = -23.47209893 eV
energy without entropy = -23.47209893
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 4.3966: real time 4.4068
HAMIL1: cpu time 12.4682: real time 12.4895
LRDIAG: cpu time 5.8183: real time 5.8286
LRDIIS: cpu time 29.9834: real time 30.0540
LRDIAG: cpu time 5.5035: real time 5.5112
MIXING: cpu time 0.0638: real time 0.0640
--------------------------------------------
LOOP: cpu time 63.1269: real time 63.2563
Broyden mixing:
rms(total) = 0.13340E-02 rms(broyden)= 0.13338E-02
rms(prec ) = 0.15337E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8898
2.7819 2.4176 1.9813 0.9697 1.2983
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42537357
-V(xc)+E(xc) XCENC = 1.58622286
PAW double counting = 10.41463338 -10.39794096
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65188214
---------------------------------------------------
free energy TOTEN = -23.47434042 eV
energy without entropy = -23.47434042
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 4.2008: real time 4.2101
HAMIL1: cpu time 12.1511: real time 12.1673
LRDIAG: cpu time 5.8306: real time 5.8391
LRDIIS: cpu time 30.4716: real time 30.5301
LRDIAG: cpu time 5.5002: real time 5.5040
MIXING: cpu time 0.0508: real time 0.0509
--------------------------------------------
LOOP: cpu time 63.0712: real time 63.1717
Broyden mixing:
rms(total) = 0.19045E-03 rms(broyden)= 0.19027E-03
rms(prec ) = 0.21830E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7849
2.8697 2.4540 1.9275 1.3888 1.0346 1.0346
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42980375
-V(xc)+E(xc) XCENC = 1.58962508
PAW double counting = 10.36598154 -10.34931690
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65196309
---------------------------------------------------
free energy TOTEN = -23.47547712 eV
energy without entropy = -23.47547712
----------------------------------------- Iteration 3( 9) ---------------------------------------
POT+DIJ: cpu time 3.8240: real time 3.8300
HAMIL1: cpu time 12.4954: real time 12.5140
LRDIAG: cpu time 5.8240: real time 5.8322
LRDIIS: cpu time 31.3286: real time 31.4108
LRDIAG: cpu time 5.5144: real time 5.5228
MIXING: cpu time 0.0524: real time 0.0524
--------------------------------------------
LOOP: cpu time 64.0238: real time 64.1533
Broyden mixing:
rms(total) = 0.95992E-04 rms(broyden)= 0.95975E-04
rms(prec ) = 0.10422E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7991
2.8497 2.3992 2.2149 1.8402 1.2668 1.0787 0.9440
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42946313
-V(xc)+E(xc) XCENC = 1.58961515
PAW double counting = 10.36205862 -10.34539208
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65237764
---------------------------------------------------
free energy TOTEN = -23.47555908 eV
energy without entropy = -23.47555908
----------------------------------------- Iteration 3( 10) ---------------------------------------
POT+DIJ: cpu time 4.2412: real time 4.2486
HAMIL1: cpu time 12.3605: real time 12.3824
LRDIAG: cpu time 5.7464: real time 5.7551
LRDIIS: cpu time 32.3813: real time 32.4429
LRDIAG: cpu time 5.3374: real time 5.3432
MIXING: cpu time 0.0567: real time 0.0567
--------------------------------------------
LOOP: cpu time 64.9333: real time 65.0445
Broyden mixing:
rms(total) = 0.27839E-04 rms(broyden)= 0.27832E-04
rms(prec ) = 0.32558E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8038
2.9587 2.5485 2.3567 2.0257 1.2835 1.2835 0.9870 0.9870
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42961126
-V(xc)+E(xc) XCENC = 1.58967321
PAW double counting = 10.36503199 -10.34836197
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65229847
---------------------------------------------------
free energy TOTEN = -23.47556651 eV
energy without entropy = -23.47556651
----------------------------------------- Iteration 3( 11) ---------------------------------------
POT+DIJ: cpu time 4.2373: real time 4.2455
HAMIL1: cpu time 12.3952: real time 12.4134
LRDIAG: cpu time 5.8330: real time 5.8390
LRDIIS: cpu time 33.5340: real time 33.5994
LRDIAG: cpu time 5.5014: real time 5.5052
MIXING: cpu time 0.0573: real time 0.0574
--------------------------------------------
LOOP: cpu time 66.4374: real time 66.5432
Broyden mixing:
rms(total) = 0.15439E-04 rms(broyden)= 0.15437E-04
rms(prec ) = 0.18741E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7172
2.9440 2.6545 2.4246 1.9773 1.3987 1.2486 1.0574 0.9782 0.7711
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42953485
-V(xc)+E(xc) XCENC = 1.58966062
PAW double counting = 10.36548280 -10.34881164
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65237227
---------------------------------------------------
free energy TOTEN = -23.47557533 eV
energy without entropy = -23.47557533
----------------------------------------- Iteration 3( 12) ---------------------------------------
POT+DIJ: cpu time 4.5474: real time 4.5549
HAMIL1: cpu time 12.3062: real time 12.3241
LRDIAG: cpu time 5.6406: real time 5.6464
LRDIIS: cpu time 35.2197: real time 35.2924
LRDIAG: cpu time 5.5047: real time 5.5088
MIXING: cpu time 0.0621: real time 0.0621
--------------------------------------------
LOOP: cpu time 68.1793: real time 68.2920
Broyden mixing:
rms(total) = 0.45813E-05 rms(broyden)= 0.45805E-05
rms(prec ) = 0.52871E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7329
2.9889 2.6788 2.4448 2.1123 1.8578 1.3171 0.9844 0.9844 0.9800 0.9800
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42955740
-V(xc)+E(xc) XCENC = 1.58966358
PAW double counting = 10.36571367 -10.34904261
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65235121
---------------------------------------------------
free energy TOTEN = -23.47557397 eV
energy without entropy = -23.47557397
----------------------------------------- Iteration 3( 13) ---------------------------------------
POT+DIJ: cpu time 4.5394: real time 4.5485
HAMIL1: cpu time 12.4401: real time 12.4554
LRDIAG: cpu time 5.8404: real time 5.8481
LRDIIS: cpu time 36.4404: real time 36.5209
LRDIAG: cpu time 5.4806: real time 5.4857
MIXING: cpu time 0.0878: real time 0.0880
--------------------------------------------
LOOP: cpu time 69.6317: real time 69.7549
Broyden mixing:
rms(total) = 0.25596E-05 rms(broyden)= 0.25594E-05
rms(prec ) = 0.31553E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6997
3.0365 2.7437 2.4310 2.2704 1.9372 1.2767 1.2767 1.0125 1.0125 0.9488
0.7511
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42956426
-V(xc)+E(xc) XCENC = 1.58966621
PAW double counting = 10.36586487 -10.34919392
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65234715
---------------------------------------------------
free energy TOTEN = -23.47557426 eV
energy without entropy = -23.47557426
----------------------------------------- Iteration 3( 14) ---------------------------------------
POT+DIJ: cpu time 4.6509: real time 4.6605
HAMIL1: cpu time 12.5492: real time 12.5724
LRDIAG: cpu time 5.8452: real time 5.8559
LRDIIS: cpu time 37.4135: real time 37.4898
LRDIAG: cpu time 5.5057: real time 5.5112
MIXING: cpu time 0.0788: real time 0.0790
--------------------------------------------
LOOP: cpu time 70.9379: real time 71.0715
Broyden mixing:
rms(total) = 0.60725E-06 rms(broyden)= 0.60618E-06
rms(prec ) = 0.67432E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6432
3.0336 2.7671 2.4096 2.3273 1.9497 1.2989 1.2989 1.0502 1.0502 0.9385
0.8461 0.7485
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42956568
-V(xc)+E(xc) XCENC = 1.58966593
PAW double counting = 10.36586795 -10.34919706
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65234536
---------------------------------------------------
free energy TOTEN = -23.47557423 eV
energy without entropy = -23.47557423
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.000 0.000 46.550
dielectric tensor component 3 : -0.000 0.000 7.306
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0346: real time 0.0346
FORNL : cpu time 15.5319: real time 15.5378
STRESS: cpu time 24.6064: real time 24.6495
FORCOR: cpu time 0.0694: real time 0.0694
OFIELD: cpu time 0.0129: real time 0.0130
FORLOC: cpu time 0.0354: real time 0.0353
FORNL : cpu time 15.5769: real time 15.5825
STRESS: cpu time 24.9314: real time 24.9671
FORCOR: cpu time 0.0734: real time 0.0735
OFIELD: cpu time 0.0150: real time 0.0151
FORNLD: cpu time 962.6320: real time 964.6244
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
43.34158 0.00039 -0.00057 ( 1.94249 -0.00000 -0.00000)
0.00042 43.56443 -0.00043 ( -0.00000 1.95139 0.00000)
-0.00056 -0.00034-81.59397 ( -0.00000 0.00000 -3.82762)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.51982 0.00000 -0.00001
0.00001 0.52249 -0.00001
-0.00001 -0.00000 -0.97861
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.90087 2.52650 0.00003 0.00598 2.62981 ( 0.21283 4.00000)
1.54402 4.44778 7.58140 -0.00005 -0.00600 2.62977 ( 0.21283 4.00000)
0.00000 10.67730 10.10826 -0.00007 0.00856 2.90857 ( 0.21277 4.00000)
0.00000 0.02000 5.05336 0.00001 -0.00853 2.90853 ( 0.21277 4.00000)
0.00000 3.57520 2.52650 0.00004 0.00599 2.62981 ( 0.21283 4.00000)
0.00000 1.77345 7.58140 -0.00002 -0.00600 2.62990 ( 0.21283 4.00000)
1.54402 2.65432 10.10826 0.00001 0.00844 2.90838 ( 0.21277 4.00000)
1.54402 2.69433 5.05336 -0.00014 -0.00861 2.90849 ( 0.21277 4.00000)
1.54402 6.24952 2.52650 -0.00000 0.00596 2.62989 ( 0.21283 4.00000)
1.54402 9.79643 7.58140 -0.00006 -0.00602 2.62983 ( 0.21283 4.00000)
0.00000 5.32865 10.10826 -0.00001 0.00849 2.90837 ( 0.21277 4.00000)
0.00000 5.36865 5.05336 -0.00003 -0.00847 2.90853 ( 0.21277 4.00000)
0.00000 8.92385 2.52650 -0.00000 0.00600 2.62980 ( 0.21283 4.00000)
0.00000 7.12210 7.58140 -0.00003 -0.00597 2.62984 ( 0.21283 4.00000)
1.54402 8.00297 10.10826 0.00000 0.00850 2.90849 ( 0.21277 4.00000)
1.54402 8.04298 5.05336 -0.00005 -0.00851 2.90847 ( 0.21277 4.00000)
4.63208 0.90087 2.52650 0.00005 0.00591 2.62982 ( 0.21283 4.00000)
4.63208 4.44778 7.58140 0.00002 -0.00605 2.62982 ( 0.21283 4.00000)
3.08805 10.67730 10.10826 0.00003 0.00849 2.90858 ( 0.21277 4.00000)
3.08805 0.02000 5.05336 0.00006 -0.00857 2.90849 ( 0.21277 4.00000)
3.08805 3.57520 2.52650 0.00003 0.00594 2.62983 ( 0.21283 4.00000)
3.08805 1.77345 7.58140 0.00006 -0.00604 2.62991 ( 0.21283 4.00000)
4.63208 2.65432 10.10826 0.00001 0.00851 2.90834 ( 0.21277 4.00000)
4.63208 2.69433 5.05336 -0.00004 -0.00866 2.90847 ( 0.21277 4.00000)
4.63208 6.24952 2.52650 0.00000 0.00606 2.62986 ( 0.21283 4.00000)
4.63208 9.79643 7.58140 0.00002 -0.00599 2.62983 ( 0.21283 4.00000)
3.08805 5.32865 10.10826 0.00000 0.00853 2.90849 ( 0.21277 4.00000)
3.08805 5.36865 5.05336 -0.00003 -0.00843 2.90849 ( 0.21277 4.00000)
3.08805 8.92385 2.52650 0.00004 0.00604 2.62986 ( 0.21283 4.00000)
3.08805 7.12210 7.58140 -0.00003 -0.00597 2.62984 ( 0.21283 4.00000)
4.63208 8.00297 10.10826 0.00003 0.00856 2.90853 ( 0.21277 4.00000)
4.63208 8.04298 5.05336 -0.00002 -0.00841 2.90851 ( 0.21277 4.00000)
7.72012 0.90087 2.52650 -0.00008 0.00592 2.62978 ( 0.21283 4.00000)
7.72012 4.44778 7.58140 0.00000 -0.00597 2.62983 ( 0.21283 4.00000)
6.17610 10.67730 10.10826 0.00001 0.00852 2.90860 ( 0.21277 4.00000)
6.17610 0.02000 5.05336 0.00006 -0.00851 2.90847 ( 0.21277 4.00000)
6.17610 3.57520 2.52650 0.00003 0.00603 2.62985 ( 0.21283 4.00000)
6.17610 1.77345 7.58140 -0.00001 -0.00605 2.62985 ( 0.21283 4.00000)
7.72012 2.65432 10.10826 0.00001 0.00848 2.90840 ( 0.21277 4.00000)
7.72012 2.69433 5.05336 -0.00007 -0.00854 2.90852 ( 0.21277 4.00000)
7.72012 6.24952 2.52650 0.00003 0.00594 2.62979 ( 0.21283 4.00000)
7.72012 9.79643 7.58140 0.00002 -0.00593 2.62981 ( 0.21283 4.00000)
6.17610 5.32865 10.10826 0.00003 0.00842 2.90845 ( 0.21277 4.00000)
6.17610 5.36865 5.05336 0.00007 -0.00852 2.90850 ( 0.21277 4.00000)
6.17610 8.92385 2.52650 0.00002 0.00605 2.62986 ( 0.21283 4.00000)
6.17610 7.12210 7.58140 -0.00005 -0.00590 2.62992 ( 0.21283 4.00000)
7.72012 8.00297 10.10826 -0.00001 0.00850 2.90856 ( 0.21277 4.00000)
7.72012 8.04298 5.05336 -0.00008 -0.00844 2.90852 ( 0.21277 4.00000)
10.80818 0.90087 2.52650 0.00004 0.00594 2.62992 ( 0.21283 4.00000)
10.80818 4.44778 7.58140 0.00010 -0.00604 2.62984 ( 0.21283 4.00000)
9.26415 10.67730 10.10826 -0.00010 0.00850 2.90858 ( 0.21277 4.00000)
9.26415 0.02000 5.05336 0.00007 -0.00852 2.90846 ( 0.21277 4.00000)
9.26415 3.57520 2.52650 -0.00003 0.00594 2.62985 ( 0.21283 4.00000)
9.26415 1.77345 7.58140 -0.00006 -0.00609 2.62992 ( 0.21283 4.00000)
10.80818 2.65432 10.10826 0.00004 0.00847 2.90839 ( 0.21277 4.00000)
10.80818 2.69433 5.05336 0.00000 -0.00858 2.90845 ( 0.21277 4.00000)
10.80818 6.24952 2.52650 0.00004 0.00603 2.62988 ( 0.21283 4.00000)
10.80818 9.79643 7.58140 0.00003 -0.00600 2.62981 ( 0.21283 4.00000)
9.26415 5.32865 10.10826 -0.00006 0.00851 2.90837 ( 0.21277 4.00000)
9.26415 5.36865 5.05336 -0.00000 -0.00843 2.90854 ( 0.21277 4.00000)
9.26415 8.92385 2.52650 0.00012 0.00606 2.62990 ( 0.21283 4.00000)
9.26415 7.12210 7.58140 0.00000 -0.00601 2.62988 ( 0.21283 4.00000)
10.80818 8.00297 10.10826 -0.00001 0.00852 2.90859 ( 0.21277 4.00000)
10.80818 8.04298 5.05336 -0.00002 -0.00850 2.90851 ( 0.21277 4.00000)
1.54402 0.91129 4.42750 -0.00008 -0.00782 -2.73184 ( -0.08973 4.00000)
1.54402 4.43736 9.48240 0.00003 0.00800 -2.73199 ( -0.08973 4.00000)
0.00000 0.00610 1.89354 0.00000 -0.01413 -2.80294 ( -0.08957 4.00000)
0.00000 10.69119 6.94844 0.00005 0.01402 -2.80300 ( -0.08957 4.00000)
0.00000 3.58562 4.42750 -0.00007 -0.00813 -2.73188 ( -0.08973 4.00000)
0.00000 1.76303 9.48240 0.00007 0.00793 -2.73186 ( -0.08973 4.00000)
1.54402 2.68044 1.89354 0.00014 -0.01417 -2.80331 ( -0.08957 4.00000)
1.54402 2.66821 6.94844 -0.00011 0.01410 -2.80313 ( -0.08957 4.00000)
1.54402 6.25994 4.42750 0.00010 -0.00803 -2.73183 ( -0.08973 4.00000)
1.54402 9.78601 9.48240 0.00009 0.00796 -2.73177 ( -0.08973 4.00000)
0.00000 5.35477 1.89354 0.00007 -0.01422 -2.80305 ( -0.08957 4.00000)
0.00000 5.34253 6.94844 -0.00003 0.01414 -2.80322 ( -0.08957 4.00000)
0.00000 8.93427 4.42750 -0.00006 -0.00816 -2.73191 ( -0.08973 4.00000)
0.00000 7.11168 9.48240 0.00006 0.00803 -2.73183 ( -0.08973 4.00000)
1.54402 8.02909 1.89354 0.00000 -0.01403 -2.80300 ( -0.08957 4.00000)
1.54402 8.01686 6.94844 -0.00010 0.01421 -2.80317 ( -0.08957 4.00000)
4.63208 0.91129 4.42750 -0.00004 -0.00797 -2.73177 ( -0.08973 4.00000)
4.63208 4.43736 9.48240 0.00006 0.00791 -2.73187 ( -0.08973 4.00000)
3.08805 0.00610 1.89354 0.00009 -0.01420 -2.80294 ( -0.08957 4.00000)
3.08805 10.69119 6.94844 0.00006 0.01410 -2.80309 ( -0.08957 4.00000)
3.08805 3.58562 4.42750 0.00003 -0.00807 -2.73188 ( -0.08973 4.00000)
3.08805 1.76303 9.48240 -0.00001 0.00804 -2.73184 ( -0.08973 4.00000)
4.63208 2.68044 1.89354 0.00019 -0.01409 -2.80324 ( -0.08957 4.00000)
4.63208 2.66821 6.94844 0.00005 0.01402 -2.80305 ( -0.08957 4.00000)
4.63208 6.25994 4.42750 -0.00012 -0.00796 -2.73207 ( -0.08973 4.00000)
4.63208 9.78601 9.48240 0.00005 0.00803 -2.73178 ( -0.08973 4.00000)
3.08805 5.35477 1.89354 -0.00005 -0.01414 -2.80330 ( -0.08957 4.00000)
3.08805 5.34253 6.94844 0.00009 0.01419 -2.80322 ( -0.08957 4.00000)
3.08805 8.93427 4.42750 0.00001 -0.00798 -2.73179 ( -0.08973 4.00000)
3.08805 7.11168 9.48240 -0.00010 0.00801 -2.73184 ( -0.08973 4.00000)
4.63208 8.02909 1.89354 0.00009 -0.01397 -2.80321 ( -0.08957 4.00000)
4.63208 8.01686 6.94844 0.00007 0.01422 -2.80294 ( -0.08957 4.00000)
7.72012 0.91129 4.42750 -0.00013 -0.00796 -2.73204 ( -0.08973 4.00000)
7.72012 4.43736 9.48240 0.00004 0.00810 -2.73190 ( -0.08973 4.00000)
6.17610 0.00610 1.89354 0.00001 -0.01415 -2.80291 ( -0.08957 4.00000)
6.17610 10.69119 6.94844 0.00011 0.01422 -2.80305 ( -0.08957 4.00000)
6.17610 3.58562 4.42750 0.00006 -0.00810 -2.73178 ( -0.08973 4.00000)
6.17610 1.76303 9.48240 0.00009 0.00801 -2.73179 ( -0.08973 4.00000)
7.72012 2.68044 1.89354 0.00009 -0.01403 -2.80324 ( -0.08957 4.00000)
7.72012 2.66821 6.94844 0.00005 0.01406 -2.80304 ( -0.08957 4.00000)
7.72012 6.25994 4.42750 -0.00001 -0.00811 -2.73190 ( -0.08973 4.00000)
7.72012 9.78601 9.48240 0.00022 0.00806 -2.73180 ( -0.08973 4.00000)
6.17610 5.35477 1.89354 -0.00002 -0.01436 -2.80318 ( -0.08957 4.00000)
6.17610 5.34253 6.94844 0.00004 0.01415 -2.80319 ( -0.08957 4.00000)
6.17610 8.93427 4.42750 -0.00014 -0.00810 -2.73186 ( -0.08973 4.00000)
6.17610 7.11168 9.48240 -0.00002 0.00814 -2.73181 ( -0.08973 4.00000)
7.72012 8.02909 1.89354 0.00005 -0.01405 -2.80305 ( -0.08957 4.00000)
7.72012 8.01686 6.94844 -0.00011 0.01421 -2.80311 ( -0.08957 4.00000)
10.80818 0.91129 4.42750 -0.00014 -0.00787 -2.73185 ( -0.08973 4.00000)
10.80818 4.43736 9.48240 0.00012 0.00806 -2.73192 ( -0.08973 4.00000)
9.26415 0.00610 1.89354 0.00007 -0.01424 -2.80306 ( -0.08957 4.00000)
9.26415 10.69119 6.94844 0.00001 0.01425 -2.80320 ( -0.08957 4.00000)
9.26415 3.58562 4.42750 -0.00003 -0.00815 -2.73177 ( -0.08973 4.00000)
9.26415 1.76303 9.48240 -0.00015 0.00790 -2.73176 ( -0.08973 4.00000)
10.80818 2.68044 1.89354 0.00014 -0.01401 -2.80332 ( -0.08957 4.00000)
10.80818 2.66821 6.94844 0.00019 0.01408 -2.80294 ( -0.08957 4.00000)
10.80818 6.25994 4.42750 0.00006 -0.00802 -2.73199 ( -0.08973 4.00000)
10.80818 9.78601 9.48240 0.00006 0.00795 -2.73178 ( -0.08973 4.00000)
9.26415 5.35477 1.89354 -0.00004 -0.01421 -2.80316 ( -0.08957 4.00000)
9.26415 5.34253 6.94844 -0.00009 0.01418 -2.80322 ( -0.08957 4.00000)
9.26415 8.93427 4.42750 0.00010 -0.00804 -2.73171 ( -0.08973 4.00000)
9.26415 7.11168 9.48240 -0.00003 0.00802 -2.73178 ( -0.08973 4.00000)
10.80818 8.02909 1.89354 0.00008 -0.01409 -2.80319 ( -0.08957 4.00000)
10.80818 8.01686 6.94844 -0.00006 0.01405 -2.80298 ( -0.08957 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00125 -0.00068 0.10791
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.011048 0.000080 -0.000027
0.000086 7.000001 0.000006
-0.000026 0.000041 7.305550
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.011048 0.000080 -0.000027
0.000086 7.000001 0.000006
-0.000026 0.000041 7.305550
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.00023 -0.00029 0.00077 0.00049 -0.00021 48.65641
y 0.00052 -0.00042 0.00014 0.00062 48.43390 0.00113
z 43.34158 43.56443 -81.59397 0.00042 -0.00034 -0.00057
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.58357
y 0.00001 -0.00000 0.00000 0.00001 0.58090 0.00001
z 0.51982 0.52249 -0.97861 0.00001 -0.00000 -0.00001
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 2.66611 -0.00001 0.00010
2 -0.00002 2.67204 -0.00651
3 0.00002 0.00598 2.62896
ion 2
1 2.66605 -0.00000 -0.00005
2 0.00004 2.67207 0.00665
3 -0.00006 -0.00599 2.62893
ion 3
1 2.67927 0.00003 -0.00000
2 -0.00003 2.67446 0.00398
3 -0.00008 0.00856 2.90772
ion 4
1 2.67925 -0.00003 -0.00009
2 0.00002 2.67443 -0.00385
3 0.00000 -0.00852 2.90768
ion 5
1 2.66608 0.00005 -0.00001
2 -0.00002 2.67206 -0.00650
3 0.00003 0.00600 2.62897
ion 6
1 2.66600 0.00009 -0.00008
2 -0.00002 2.67202 0.00650
3 -0.00003 -0.00600 2.62906
ion 7
1 2.67922 0.00008 -0.00002
2 -0.00006 2.67445 0.00384
3 0.00000 0.00845 2.90754
ion 8
1 2.67928 -0.00000 0.00001
2 -0.00003 2.67445 -0.00387
3 -0.00015 -0.00861 2.90765
ion 9
1 2.66607 0.00005 0.00006
2 0.00004 2.67209 -0.00658
3 -0.00001 0.00597 2.62904
ion 10
1 2.66611 -0.00004 -0.00005
2 0.00001 2.67205 0.00653
3 -0.00007 -0.00602 2.62898
ion 11
1 2.67934 0.00002 -0.00000
2 0.00001 2.67449 0.00386
3 -0.00001 0.00849 2.90753
ion 12
1 2.67924 0.00002 0.00000
2 0.00001 2.67440 -0.00392
3 -0.00004 -0.00846 2.90769
ion 13
1 2.66616 -0.00003 0.00005
2 0.00003 2.67207 -0.00651
3 -0.00001 0.00601 2.62896
ion 14
1 2.66605 0.00005 -0.00001
2 -0.00005 2.67205 0.00657
3 -0.00004 -0.00596 2.62899
ion 15
1 2.67929 0.00002 -0.00003
2 0.00003 2.67447 0.00391
3 -0.00001 0.00850 2.90764
ion 16
1 2.67924 -0.00000 -0.00002
2 0.00004 2.67448 -0.00392
3 -0.00006 -0.00851 2.90763
ion 17
1 2.66611 -0.00006 0.00004
2 0.00003 2.67203 -0.00655
3 0.00004 0.00592 2.62898
ion 18
1 2.66602 0.00004 -0.00011
2 0.00003 2.67202 0.00655
3 0.00001 -0.00604 2.62897
ion 19
1 2.67924 0.00000 -0.00003
2 0.00002 2.67441 0.00390
3 0.00002 0.00850 2.90774
ion 20
1 2.67928 0.00001 0.00004
2 0.00003 2.67445 -0.00385
3 0.00005 -0.00856 2.90765
ion 21
1 2.66608 0.00009 0.00001
2 -0.00001 2.67200 -0.00653
3 0.00003 0.00595 2.62899
ion 22
1 2.66598 0.00004 -0.00003
2 0.00002 2.67202 0.00658
3 0.00005 -0.00603 2.62907
ion 23
1 2.67929 -0.00003 -0.00001
2 -0.00006 2.67443 0.00383
3 0.00000 0.00852 2.90750
ion 24
1 2.67925 0.00005 -0.00001
2 0.00002 2.67444 -0.00384
3 -0.00005 -0.00865 2.90763
ion 25
1 2.66603 -0.00008 0.00003
2 0.00005 2.67207 -0.00652
3 -0.00001 0.00607 2.62901
ion 26
1 2.66607 0.00003 0.00002
2 -0.00003 2.67203 0.00653
3 0.00001 -0.00599 2.62899
ion 27
1 2.67926 -0.00001 0.00000
2 0.00004 2.67449 0.00376
3 -0.00001 0.00854 2.90764
ion 28
1 2.67926 0.00001 -0.00001
2 0.00000 2.67445 -0.00393
3 -0.00004 -0.00843 2.90765
ion 29
1 2.66604 0.00005 0.00004
2 0.00001 2.67208 -0.00653
3 0.00003 0.00604 2.62902
ion 30
1 2.66609 0.00004 0.00000
2 0.00010 2.67207 0.00656
3 -0.00004 -0.00596 2.62900
ion 31
1 2.67928 0.00008 -0.00002
2 0.00005 2.67442 0.00394
3 0.00002 0.00856 2.90768
ion 32
1 2.67930 0.00003 0.00004
2 0.00000 2.67448 -0.00386
3 -0.00003 -0.00840 2.90766
ion 33
1 2.66603 0.00003 -0.00007
2 -0.00001 2.67206 -0.00656
3 -0.00009 0.00592 2.62894
ion 34
1 2.66597 0.00005 -0.00004
2 0.00000 2.67206 0.00656
3 -0.00001 -0.00597 2.62899
ion 35
1 2.67927 0.00002 -0.00007
2 -0.00006 2.67440 0.00395
3 0.00000 0.00853 2.90776
ion 36
1 2.67919 0.00002 0.00004
2 0.00007 2.67438 -0.00395
3 0.00005 -0.00851 2.90763
ion 37
1 2.66611 -0.00000 0.00008
2 0.00006 2.67203 -0.00649
3 0.00002 0.00603 2.62900
ion 38
1 2.66601 0.00005 -0.00005
2 0.00002 2.67211 0.00647
3 -0.00002 -0.00604 2.62901
ion 39
1 2.67922 0.00003 -0.00003
2 0.00004 2.67445 0.00388
3 0.00000 0.00849 2.90756
ion 40
1 2.67927 -0.00000 -0.00007
2 0.00006 2.67444 -0.00386
3 -0.00008 -0.00853 2.90767
ion 41
1 2.66607 -0.00000 0.00008
2 0.00004 2.67204 -0.00656
3 0.00002 0.00595 2.62895
ion 42
1 2.66611 0.00000 0.00004
2 0.00006 2.67204 0.00657
3 0.00001 -0.00592 2.62897
ion 43
1 2.67925 0.00004 0.00003
2 -0.00002 2.67453 0.00383
3 0.00002 0.00842 2.90761
ion 44
1 2.67932 0.00004 -0.00005
2 -0.00003 2.67447 -0.00389
3 0.00006 -0.00852 2.90765
ion 45
1 2.66614 0.00013 0.00008
2 -0.00002 2.67208 -0.00646
3 0.00001 0.00605 2.62901
ion 46
1 2.66607 0.00001 -0.00008
2 -0.00004 2.67200 0.00656
3 -0.00006 -0.00590 2.62907
ion 47
1 2.67927 0.00005 -0.00002
2 0.00005 2.67445 0.00390
3 -0.00002 0.00850 2.90772
ion 48
1 2.67922 -0.00001 -0.00003
2 0.00005 2.67452 -0.00387
3 -0.00009 -0.00843 2.90767
ion 49
1 2.66598 -0.00004 0.00012
2 -0.00004 2.67203 -0.00652
3 0.00003 0.00595 2.62908
ion 50
1 2.66602 0.00001 -0.00001
2 0.00002 2.67203 0.00660
3 0.00009 -0.00604 2.62899
ion 51
1 2.67929 0.00006 0.00003
2 0.00004 2.67444 0.00394
3 -0.00011 0.00851 2.90773
ion 52
1 2.67932 0.00003 0.00002
2 0.00012 2.67449 -0.00383
3 0.00006 -0.00851 2.90761
ion 53
1 2.66607 0.00002 0.00005
2 0.00000 2.67200 -0.00651
3 -0.00004 0.00595 2.62901
ion 54
1 2.66604 0.00008 -0.00005
2 0.00009 2.67205 0.00652
3 -0.00007 -0.00608 2.62908
ion 55
1 2.67922 0.00004 -0.00003
2 0.00001 2.67445 0.00381
3 0.00003 0.00848 2.90754
ion 56
1 2.67926 0.00001 0.00002
2 0.00002 2.67446 -0.00391
3 -0.00001 -0.00857 2.90761
ion 57
1 2.66608 0.00005 0.00007
2 0.00005 2.67200 -0.00653
3 0.00003 0.00604 2.62904
ion 58
1 2.66605 -0.00002 -0.00001
2 0.00005 2.67206 0.00655
3 0.00002 -0.00599 2.62897
ion 59
1 2.67927 0.00003 -0.00003
2 0.00010 2.67448 0.00386
3 -0.00007 0.00851 2.90753
ion 60
1 2.67927 0.00008 0.00004
2 0.00000 2.67444 -0.00391
3 -0.00001 -0.00842 2.90770
ion 61
1 2.66614 0.00003 0.00005
2 0.00009 2.67208 -0.00653
3 0.00011 0.00606 2.62905
ion 62
1 2.66609 -0.00001 -0.00008
2 0.00008 2.67204 0.00657
3 -0.00001 -0.00600 2.62904
ion 63
1 2.67933 0.00000 -0.00002
2 0.00005 2.67443 0.00390
3 -0.00002 0.00853 2.90774
ion 64
1 2.67924 0.00003 -0.00008
2 -0.00000 2.67444 -0.00390
3 -0.00003 -0.00850 2.90766
ion 65
1 -2.69601 0.00009 -0.00008
2 0.00004 -2.69477 0.00532
3 -0.00009 -0.00782 -2.73269
ion 66
1 -2.69601 -0.00004 0.00002
2 -0.00001 -2.69467 -0.00539
3 0.00002 0.00800 -2.73284
ion 67
1 -2.64932 -0.00011 0.00013
2 0.00000 -2.65173 0.00001
3 -0.00001 -0.01412 -2.80378
ion 68
1 -2.64935 -0.00004 -0.00001
2 0.00004 -2.65197 0.00016
3 0.00004 0.01402 -2.80384
ion 69
1 -2.69597 0.00006 -0.00008
2 0.00010 -2.69454 0.00518
3 -0.00008 -0.00812 -2.73272
ion 70
1 -2.69602 0.00009 -0.00013
2 -0.00011 -2.69452 -0.00539
3 0.00006 0.00793 -2.73270
ion 71
1 -2.64931 0.00011 -0.00006
2 -0.00026 -2.65175 -0.00021
3 0.00013 -0.01416 -2.80415
ion 72
1 -2.64961 0.00013 -0.00007
2 -0.00011 -2.65188 0.00003
3 -0.00012 0.01411 -2.80398
ion 73
1 -2.69588 0.00003 0.00004
2 0.00016 -2.69466 0.00530
3 0.00009 -0.00803 -2.73268
ion 74
1 -2.69580 -0.00011 -0.00014
2 0.00013 -2.69453 -0.00538
3 0.00008 0.00797 -2.73262
ion 75
1 -2.64926 -0.00011 0.00010
2 -0.00004 -2.65196 -0.00012
3 0.00006 -0.01422 -2.80389
ion 76
1 -2.64946 -0.00011 -0.00006
2 -0.00006 -2.65199 0.00012
3 -0.00004 0.01415 -2.80406
ion 77
1 -2.69582 -0.00002 -0.00010
2 -0.00012 -2.69468 0.00546
3 -0.00007 -0.00815 -2.73275
ion 78
1 -2.69602 -0.00001 0.00005
2 -0.00004 -2.69466 -0.00539
3 0.00006 0.00803 -2.73267
ion 79
1 -2.64940 -0.00004 0.00008
2 -0.00025 -2.65185 -0.00030
3 -0.00001 -0.01403 -2.80385
ion 80
1 -2.64935 0.00006 0.00007
2 -0.00003 -2.65188 0.00028
3 -0.00011 0.01421 -2.80401
ion 81
1 -2.69590 -0.00002 0.00000
2 -0.00007 -2.69469 0.00543
3 -0.00005 -0.00796 -2.73261
ion 82
1 -2.69604 -0.00004 -0.00001
2 -0.00010 -2.69457 -0.00543
3 0.00005 0.00792 -2.73272
ion 83
1 -2.64937 -0.00013 0.00000
2 -0.00006 -2.65183 -0.00008
3 0.00008 -0.01419 -2.80378
ion 84
1 -2.64946 -0.00014 -0.00011
2 0.00008 -2.65201 0.00014
3 0.00005 0.01411 -2.80393
ion 85
1 -2.69605 -0.00004 -0.00000
2 0.00003 -2.69455 0.00534
3 0.00002 -0.00806 -2.73272
ion 86
1 -2.69606 -0.00000 0.00013
2 -0.00003 -2.69465 -0.00532
3 -0.00002 0.00805 -2.73269
ion 87
1 -2.64931 0.00003 0.00018
2 -0.00014 -2.65180 -0.00014
3 0.00018 -0.01409 -2.80408
ion 88
1 -2.64954 -0.00003 0.00004
2 0.00007 -2.65196 0.00013
3 0.00004 0.01403 -2.80389
ion 89
1 -2.69585 -0.00010 -0.00006
2 0.00008 -2.69456 0.00536
3 -0.00013 -0.00796 -2.73292
ion 90
1 -2.69590 0.00004 0.00005
2 0.00004 -2.69466 -0.00529
3 0.00004 0.00804 -2.73262
ion 91
1 -2.64915 -0.00021 0.00003
2 0.00004 -2.65175 -0.00029
3 -0.00005 -0.01414 -2.80415
ion 92
1 -2.64941 0.00003 0.00002
2 -0.00003 -2.65192 0.00020
3 0.00008 0.01419 -2.80406
ion 93
1 -2.69581 0.00003 -0.00001
2 -0.00014 -2.69468 0.00531
3 -0.00000 -0.00797 -2.73263
ion 94
1 -2.69600 -0.00014 0.00000
2 0.00004 -2.69468 -0.00537
3 -0.00011 0.00802 -2.73269
ion 95
1 -2.64936 -0.00004 0.00005
2 -0.00012 -2.65178 -0.00018
3 0.00008 -0.01396 -2.80406
ion 96
1 -2.64934 -0.00005 -0.00003
2 -0.00003 -2.65191 0.00009
3 0.00006 0.01422 -2.80378
ion 97
1 -2.69595 0.00011 0.00002
2 -0.00006 -2.69467 0.00546
3 -0.00014 -0.00795 -2.73288
ion 98
1 -2.69607 -0.00014 -0.00002
2 0.00004 -2.69464 -0.00530
3 0.00003 0.00810 -2.73274
ion 99
1 -2.64930 0.00000 0.00014
2 -0.00011 -2.65180 -0.00009
3 -0.00000 -0.01414 -2.80375
ion 100
1 -2.64956 0.00011 -0.00008
2 -0.00010 -2.65194 0.00025
3 0.00010 0.01422 -2.80389
ion 101
1 -2.69594 0.00004 0.00005
2 0.00002 -2.69456 0.00539
3 0.00005 -0.00809 -2.73262
ion 102
1 -2.69610 -0.00009 -0.00005
2 -0.00002 -2.69464 -0.00544
3 0.00008 0.00801 -2.73264
ion 103
1 -2.64929 -0.00015 0.00003
2 -0.00019 -2.65190 -0.00000
3 0.00008 -0.01402 -2.80408
ion 104
1 -2.64949 -0.00014 0.00004
2 0.00001 -2.65199 0.00009
3 0.00004 0.01406 -2.80389
ion 105
1 -2.69596 0.00006 -0.00017
2 0.00013 -2.69469 0.00524
3 -0.00002 -0.00810 -2.73274
ion 106
1 -2.69592 0.00000 -0.00003
2 0.00007 -2.69461 -0.00538
3 0.00021 0.00806 -2.73264
ion 107
1 -2.64928 -0.00012 0.00000
2 -0.00007 -2.65176 -0.00011
3 -0.00003 -0.01435 -2.80402
ion 108
1 -2.64948 0.00009 -0.00007
2 0.00000 -2.65191 0.00022
3 0.00003 0.01415 -2.80403
ion 109
1 -2.69571 -0.00001 0.00005
2 0.00010 -2.69465 0.00533
3 -0.00015 -0.00810 -2.73270
ion 110
1 -2.69603 0.00003 0.00008
2 -0.00009 -2.69461 -0.00536
3 -0.00003 0.00814 -2.73265
ion 111
1 -2.64925 -0.00006 0.00003
2 -0.00004 -2.65184 -0.00026
3 0.00004 -0.01405 -2.80389
ion 112
1 -2.64937 -0.00008 0.00007
2 0.00014 -2.65188 0.00009
3 -0.00012 0.01422 -2.80395
ion 113
1 -2.69606 -0.00009 0.00001
2 -0.00007 -2.69459 0.00539
3 -0.00015 -0.00787 -2.73269
ion 114
1 -2.69601 -0.00002 0.00014
2 -0.00001 -2.69467 -0.00534
3 0.00011 0.00806 -2.73276
ion 115
1 -2.64933 0.00003 0.00003
2 0.00001 -2.65173 -0.00017
3 0.00006 -0.01423 -2.80390
ion 116
1 -2.64948 0.00005 -0.00006
2 -0.00002 -2.65185 0.00028
3 0.00000 0.01425 -2.80405
ion 117
1 -2.69600 -0.00010 -0.00016
2 -0.00001 -2.69460 0.00525
3 -0.00004 -0.00815 -2.73261
ion 118
1 -2.69601 -0.00005 -0.00012
2 0.00002 -2.69461 -0.00525
3 -0.00016 0.00790 -2.73260
ion 119
1 -2.64920 -0.00007 -0.00007
2 -0.00007 -2.65175 -0.00011
3 0.00013 -0.01400 -2.80416
ion 120
1 -2.64961 0.00001 -0.00009
2 -0.00003 -2.65199 0.00007
3 0.00018 0.01408 -2.80379
ion 121
1 -2.69579 0.00013 -0.00007
2 0.00008 -2.69456 0.00537
3 0.00005 -0.00801 -2.73283
ion 122
1 -2.69588 -0.00007 0.00005
2 -0.00001 -2.69461 -0.00537
3 0.00005 0.00795 -2.73262
ion 123
1 -2.64942 -0.00002 0.00007
2 -0.00017 -2.65179 -0.00033
3 -0.00005 -0.01420 -2.80400
ion 124
1 -2.64944 0.00015 0.00000
2 0.00002 -2.65190 0.00016
3 -0.00010 0.01419 -2.80406
ion 125
1 -2.69578 -0.00004 0.00018
2 0.00008 -2.69467 0.00546
3 0.00009 -0.00803 -2.73255
ion 126
1 -2.69600 -0.00007 0.00003
2 0.00015 -2.69474 -0.00538
3 -0.00004 0.00802 -2.73263
ion 127
1 -2.64932 -0.00003 0.00011
2 -0.00012 -2.65190 -0.00028
3 0.00007 -0.01409 -2.80404
ion 128
1 -2.64937 -0.00007 0.00008
2 -0.00000 -2.65188 0.00020
3 -0.00007 0.01406 -2.80382
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 13939.4659: real time 13958.5060
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): 13986.644
User time (sec): 13801.821
System time (sec): 184.823
Elapsed time (sec): 14006.025
Maximum memory used (kb): 11810556.
Average memory used (kb): N/A
Minor page faults: 24427608
Major page faults: 2
Voluntary context switches: 265849
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