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ufo/test/raman-extract/0/293/+/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 20:24:56
running 1 mpi-ranks, with 1 threads/rank, on 1 nodes
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
OpenACC runtime initialized ... 1 GPUs detected
--------------------------------------------------------------------------------------------------------
INCAR:
LWAVE = F
LCHARG = F
LELF = F
LEPSILON = T
LCALCEPS = F
PREC = Accurate
EDIFF = 1E-9
ISIF = 3
IBRION = -1
ISMEAR = 0
VOSKOWN = 1
ISYM = 0
LREAL = F
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
VRHFIN =Si: s2p2
LEXCH = PE
EATOM = 103.0669 eV, 7.5752 Ry
TITEL = PAW_PBE Si 05Jan2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 28.085; ZVAL = 4.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A)
ENMAX = 245.345; ENMIN = 184.009 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 322.069
DEXC = 0.000
RMAX = 1.950 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.993 radius for radial grids
RDEPT = 1.837 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -1785.8828 2.0000
2 0 0.50 -139.4969 2.0000
2 1 1.50 -95.5546 6.0000
3 0 0.50 -10.8127 2.0000
3 1 0.50 -4.0811 2.0000
3 2 1.50 -4.0817 0.0000
Description
l E TYP RCUT TYP RCUT
0 -10.8127223 23 1.900
0 -7.6451159 23 1.900
1 -4.0811372 23 1.900
1 2.4879257 23 1.900
2 -4.0817478 7 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
VRHFIN =C: s2p2
LEXCH = PE
EATOM = 147.1560 eV, 10.8157 Ry
TITEL = PAW_PBE C 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 12.011; ZVAL = 4.000 mass and valenz
RCORE = 1.500 outmost cutoff radius
RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 644.873
DEXC = 0.000
RMAX = 1.529 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.501 radius for radial grids
RDEPT = 1.300 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -273.3789 2.0000
2 0 0.50 -13.7508 2.0000
2 1 0.50 -5.2854 2.0000
3 2 1.50 -5.4423 0.0000
Description
l E TYP RCUT TYP RCUT
0 -13.7508458 23 1.200
0 -8.2022199 23 1.200
1 -5.2854383 23 1.500
1 34.0145650 23 1.500
2 -5.4423304 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: some random comment to make VASP happy
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
VTST: version 4.1, (05/19/21)
CHAIN: initializing optimizer
OPT: Using VASP Dynamics algorithm
CHAIN: Read ICHAIN 0
POSCAR: some random comment to make VASP happy
positions in direct lattice
No initial velocities read in
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.124 0.083 0.250- 67 1.87 71 1.89 65 1.90 83 1.91 3 3.09 21 3.09 5 3.09 17 3.09
49 3.09 29 3.09 13 3.09 4 3.09 8 3.09 20 3.09 7 3.09 19 3.10
2 0.126 0.417 0.750- 92 1.87 72 1.89 66 1.90 76 1.91 28 3.09 14 3.09 6 3.09 22 3.09
30 3.09 18 3.09 50 3.09 27 3.09 7 3.09 11 3.09 8 3.09 12 3.10
3 0.001 0.000 1.000- 74 1.87 70 1.89 67 1.90 122 1.91 1 3.09 7 3.09 15 3.09 19 3.09
55 3.09 63 3.09 51 3.09 58 3.09 6 3.09 10 3.09 13 3.09 49 3.10
4 0.999 0.000 0.500- 113 1.87 77 1.89 68 1.90 65 1.91 58 3.09 56 3.09 64 3.09 52 3.09
8 3.09 16 3.09 20 3.09 1 3.09 13 3.09 49 3.09 6 3.09 10 3.10
5 0.999 0.333 0.250- 119 1.87 75 1.89 69 1.90 71 1.91 55 3.09 49 3.09 1 3.09 57 3.09
53 3.09 9 3.09 21 3.09 56 3.09 12 3.09 8 3.09 11 3.09 7 3.10
6 0.001 0.167 0.750- 72 1.87 68 1.89 70 1.90 120 1.91 8 3.09 2 3.09 10 3.09 22 3.09
50 3.09 58 3.09 54 3.09 7 3.09 3 3.09 55 3.09 4 3.09 56 3.10
7 0.126 0.250 1.000- 86 1.87 66 1.89 71 1.90 70 1.91 21 3.09 11 3.09 3 3.09 19 3.09
27 3.09 23 3.09 55 3.09 6 3.09 2 3.09 22 3.09 1 3.09 5 3.10
8 0.124 0.250 0.500- 69 1.87 65 1.89 72 1.90 85 1.91 6 3.09 20 3.09 28 3.09 4 3.09
12 3.09 24 3.09 56 3.09 21 3.09 1 3.09 5 3.09 2 3.09 22 3.10
9 0.124 0.583 0.250- 75 1.87 79 1.89 73 1.90 91 1.91 11 3.09 21 3.09 29 3.09 5 3.09
13 3.09 25 3.09 57 3.09 12 3.09 16 3.09 28 3.09 15 3.09 27 3.10
10 0.126 0.917 0.750- 84 1.87 80 1.89 74 1.90 68 1.91 20 3.09 14 3.09 6 3.09 22 3.09
30 3.09 26 3.09 58 3.09 19 3.09 15 3.09 3 3.09 16 3.09 4 3.10
11 0.001 0.500 1.000- 66 1.87 78 1.89 75 1.90 114 1.91 9 3.09 7 3.09 15 3.09 27 3.09
55 3.09 63 3.09 59 3.09 50 3.09 14 3.09 2 3.09 5 3.09 57 3.10
12 0.999 0.500 0.500- 121 1.87 69 1.89 76 1.90 73 1.91 50 3.09 56 3.09 64 3.09 60 3.09
8 3.09 16 3.09 28 3.09 9 3.09 5 3.09 57 3.09 14 3.09 2 3.10
13 0.999 0.833 0.250- 127 1.87 67 1.89 77 1.90 79 1.91 63 3.09 57 3.09 61 3.09 9 3.09
49 3.09 1 3.09 29 3.09 64 3.09 4 3.09 16 3.09 3 3.09 15 3.10
14 0.001 0.667 0.750- 80 1.87 76 1.89 78 1.90 128 1.91 16 3.09 10 3.09 2 3.09 30 3.09
50 3.09 58 3.09 62 3.09 15 3.09 11 3.09 63 3.09 12 3.09 64 3.10
15 0.126 0.750 1.000- 94 1.87 74 1.89 79 1.90 78 1.91 29 3.09 11 3.09 3 3.09 27 3.09
19 3.09 31 3.09 63 3.09 14 3.09 10 3.09 30 3.09 9 3.09 13 3.10
16 0.124 0.750 0.500- 77 1.87 73 1.89 80 1.90 93 1.91 14 3.09 28 3.09 20 3.09 12 3.09
4 3.09 32 3.09 64 3.09 29 3.09 9 3.09 13 3.09 10 3.09 30 3.10
17 0.374 0.083 0.250- 83 1.87 87 1.89 81 1.90 99 1.91 19 3.09 21 3.09 37 3.09 33 3.09
1 3.09 29 3.09 45 3.09 20 3.09 24 3.09 36 3.09 23 3.09 35 3.10
18 0.376 0.417 0.750- 108 1.87 88 1.89 82 1.90 92 1.91 44 3.09 30 3.09 38 3.09 22 3.09
46 3.09 34 3.09 2 3.09 43 3.09 23 3.09 27 3.09 24 3.09 28 3.10
19 0.251 0.000 1.000- 90 1.87 86 1.89 83 1.90 74 1.91 17 3.09 15 3.09 7 3.09 23 3.09
31 3.09 3 3.09 35 3.09 10 3.09 22 3.09 26 3.09 29 3.09 1 3.10
20 0.249 0.000 0.500- 65 1.87 93 1.89 84 1.90 81 1.91 10 3.09 8 3.09 24 3.09 16 3.09
32 3.09 36 3.09 4 3.09 17 3.09 29 3.09 1 3.09 22 3.09 26 3.10
21 0.249 0.333 0.250- 71 1.87 91 1.89 85 1.90 87 1.91 7 3.09 1 3.09 17 3.09 9 3.09
25 3.09 37 3.09 5 3.09 8 3.09 28 3.09 24 3.09 27 3.09 23 3.10
22 0.251 0.167 0.750- 88 1.87 84 1.89 86 1.90 72 1.91 24 3.09 10 3.09 18 3.09 2 3.09
26 3.09 6 3.09 38 3.09 23 3.09 19 3.09 7 3.09 20 3.09 8 3.10
23 0.376 0.250 1.000- 102 1.87 82 1.89 87 1.90 86 1.91 37 3.09 27 3.09 35 3.09 19 3.09
43 3.09 39 3.09 7 3.09 22 3.09 18 3.09 38 3.09 17 3.09 21 3.10
24 0.374 0.250 0.500- 85 1.87 81 1.89 88 1.90 101 1.91 22 3.09 20 3.09 36 3.09 28 3.09
44 3.09 40 3.09 8 3.09 37 3.09 17 3.09 21 3.09 18 3.09 38 3.10
25 0.374 0.583 0.250- 91 1.87 95 1.89 89 1.90 107 1.91 27 3.09 21 3.09 29 3.09 37 3.09
45 3.09 41 3.09 9 3.09 28 3.09 32 3.09 44 3.09 31 3.09 43 3.10
26 0.376 0.917 0.750- 100 1.87 96 1.89 90 1.90 84 1.91 36 3.09 30 3.09 22 3.09 38 3.09
46 3.09 42 3.09 10 3.09 35 3.09 31 3.09 19 3.09 32 3.09 20 3.10
27 0.251 0.500 1.000- 82 1.87 94 1.89 91 1.90 66 1.91 25 3.09 15 3.09 23 3.09 7 3.09
31 3.09 11 3.09 43 3.09 2 3.09 30 3.09 18 3.09 21 3.09 9 3.10
28 0.249 0.500 0.500- 73 1.87 85 1.89 92 1.90 89 1.91 2 3.09 8 3.09 16 3.09 24 3.09
32 3.09 44 3.09 12 3.09 25 3.09 21 3.09 9 3.09 30 3.09 18 3.10
29 0.249 0.833 0.250- 79 1.87 83 1.89 93 1.90 95 1.91 15 3.09 9 3.09 25 3.09 45 3.09
1 3.09 17 3.09 13 3.09 16 3.09 20 3.09 32 3.09 19 3.09 31 3.10
30 0.251 0.667 0.750- 96 1.87 92 1.89 94 1.90 80 1.91 32 3.09 10 3.09 18 3.09 26 3.09
2 3.09 14 3.09 46 3.09 31 3.09 27 3.09 15 3.09 28 3.09 16 3.10
31 0.376 0.750 1.000- 110 1.87 90 1.89 95 1.90 94 1.91 45 3.09 27 3.09 35 3.09 43 3.09
19 3.09 15 3.09 47 3.09 30 3.09 26 3.09 46 3.09 25 3.09 29 3.10
32 0.374 0.750 0.500- 93 1.87 89 1.89 96 1.90 109 1.91 30 3.09 28 3.09 44 3.09 36 3.09
20 3.09 16 3.09 48 3.09 45 3.09 25 3.09 29 3.09 26 3.09 46 3.10
33 0.624 0.083 0.250- 99 1.87 103 1.89 97 1.90 115 1.91 35 3.09 37 3.09 53 3.09 49 3.09
17 3.09 45 3.09 61 3.09 36 3.09 40 3.09 52 3.09 39 3.09 51 3.10
34 0.626 0.417 0.750- 124 1.87 104 1.89 98 1.90 108 1.91 60 3.09 46 3.09 54 3.09 38 3.09
62 3.09 50 3.09 18 3.09 59 3.09 39 3.09 43 3.09 40 3.09 44 3.10
35 0.501 0.000 1.000- 106 1.87 102 1.89 99 1.90 90 1.91 33 3.09 31 3.09 23 3.09 39 3.09
47 3.09 19 3.09 51 3.09 26 3.09 38 3.09 42 3.09 45 3.09 17 3.10
36 0.499 0.000 0.500- 81 1.87 109 1.89 100 1.90 97 1.91 26 3.09 24 3.09 40 3.09 32 3.09
48 3.09 20 3.09 52 3.09 33 3.09 45 3.09 17 3.09 38 3.09 42 3.10
37 0.499 0.333 0.250- 87 1.87 107 1.89 101 1.90 103 1.91 23 3.09 17 3.09 33 3.09 25 3.09
41 3.09 21 3.09 53 3.09 24 3.09 44 3.09 40 3.09 43 3.09 39 3.10
38 0.501 0.167 0.750- 104 1.87 100 1.89 102 1.90 88 1.91 40 3.09 26 3.09 34 3.09 18 3.09
42 3.09 22 3.09 54 3.09 39 3.09 35 3.09 23 3.09 36 3.09 24 3.10
39 0.626 0.250 1.000- 118 1.87 98 1.89 103 1.90 102 1.91 53 3.09 43 3.09 51 3.09 35 3.09
59 3.09 55 3.09 23 3.09 38 3.09 34 3.09 54 3.09 33 3.09 37 3.10
40 0.624 0.250 0.500- 101 1.87 97 1.89 104 1.90 117 1.91 38 3.09 36 3.09 52 3.09 44 3.09
60 3.09 56 3.09 24 3.09 53 3.09 33 3.09 37 3.09 34 3.09 54 3.10
41 0.624 0.583 0.250- 107 1.87 111 1.89 105 1.90 123 1.91 43 3.09 37 3.09 45 3.09 53 3.09
61 3.09 57 3.09 25 3.09 44 3.09 48 3.09 60 3.09 47 3.09 59 3.10
42 0.626 0.917 0.750- 116 1.87 112 1.89 106 1.90 100 1.91 52 3.09 46 3.09 38 3.09 54 3.09
62 3.09 58 3.09 26 3.09 51 3.09 47 3.09 35 3.09 48 3.09 36 3.10
43 0.501 0.500 1.000- 98 1.87 110 1.89 107 1.90 82 1.91 41 3.09 31 3.09 39 3.09 23 3.09
47 3.09 27 3.09 59 3.09 18 3.09 46 3.09 34 3.09 37 3.09 25 3.10
44 0.499 0.500 0.500- 89 1.87 101 1.89 108 1.90 105 1.91 18 3.09 24 3.09 32 3.09 40 3.09
48 3.09 28 3.09 60 3.09 41 3.09 37 3.09 25 3.09 46 3.09 34 3.10
45 0.499 0.833 0.250- 95 1.87 99 1.89 109 1.90 111 1.91 31 3.09 25 3.09 41 3.09 29 3.09
61 3.09 17 3.09 33 3.09 32 3.09 36 3.09 48 3.09 35 3.09 47 3.10
46 0.501 0.667 0.750- 112 1.87 108 1.89 110 1.90 96 1.91 48 3.09 26 3.09 34 3.09 42 3.09
18 3.09 30 3.09 62 3.09 47 3.09 43 3.09 31 3.09 44 3.09 32 3.10
47 0.626 0.750 1.000- 126 1.87 106 1.89 111 1.90 110 1.91 61 3.09 43 3.09 51 3.09 59 3.09
35 3.09 31 3.09 63 3.09 46 3.09 42 3.09 62 3.09 41 3.09 45 3.10
48 0.624 0.750 0.500- 109 1.87 105 1.89 112 1.90 125 1.91 46 3.09 44 3.09 60 3.09 52 3.09
36 3.09 32 3.09 64 3.09 61 3.09 41 3.09 45 3.09 42 3.09 62 3.10
49 0.874 0.083 0.250- 115 1.87 119 1.89 113 1.90 67 1.91 51 3.09 5 3.09 53 3.09 13 3.09
1 3.09 33 3.09 61 3.09 52 3.09 56 3.09 4 3.09 55 3.09 3 3.10
50 0.876 0.417 0.750- 76 1.87 120 1.89 114 1.90 124 1.91 12 3.09 54 3.09 62 3.09 6 3.09
14 3.09 2 3.09 34 3.09 11 3.09 55 3.09 59 3.09 56 3.09 60 3.10
51 0.751 0.000 1.000- 122 1.87 118 1.89 115 1.90 106 1.91 49 3.09 47 3.09 39 3.09 55 3.09
63 3.09 35 3.09 3 3.09 42 3.09 54 3.09 58 3.09 61 3.09 33 3.10
52 0.749 0.000 0.500- 97 1.87 125 1.89 116 1.90 113 1.91 42 3.09 40 3.09 56 3.09 4 3.09
48 3.09 64 3.09 36 3.09 49 3.09 61 3.09 33 3.09 54 3.09 58 3.10
53 0.749 0.333 0.250- 103 1.87 123 1.89 117 1.90 119 1.91 39 3.09 33 3.09 49 3.09 41 3.09
57 3.09 5 3.09 37 3.09 40 3.09 60 3.09 56 3.09 59 3.09 55 3.10
54 0.751 0.167 0.750- 120 1.87 116 1.89 118 1.90 104 1.91 56 3.09 42 3.09 50 3.09 34 3.09
58 3.09 38 3.09 6 3.09 55 3.09 51 3.09 39 3.09 52 3.09 40 3.10
55 0.876 0.250 1.000- 70 1.87 114 1.89 119 1.90 118 1.91 5 3.09 51 3.09 59 3.09 3 3.09
11 3.09 7 3.09 39 3.09 54 3.09 50 3.09 6 3.09 49 3.09 53 3.10
56 0.874 0.250 0.500- 117 1.87 113 1.89 120 1.90 69 1.91 54 3.09 4 3.09 12 3.09 52 3.09
60 3.09 40 3.09 8 3.09 5 3.09 49 3.09 53 3.09 50 3.09 6 3.10
57 0.874 0.583 0.250- 123 1.87 127 1.89 121 1.90 75 1.91 59 3.09 13 3.09 5 3.09 53 3.09
61 3.09 41 3.09 9 3.09 60 3.09 64 3.09 12 3.09 63 3.09 11 3.10
58 0.876 0.917 0.750- 68 1.87 128 1.89 122 1.90 116 1.91 4 3.09 54 3.09 62 3.09 6 3.09
14 3.09 10 3.09 42 3.09 3 3.09 63 3.09 51 3.09 64 3.09 52 3.10
59 0.751 0.500 1.000- 114 1.87 126 1.89 123 1.90 98 1.91 57 3.09 47 3.09 55 3.09 39 3.09
63 3.09 43 3.09 11 3.09 34 3.09 62 3.09 50 3.09 53 3.09 41 3.10
60 0.749 0.500 0.500- 105 1.87 117 1.89 124 1.90 121 1.91 34 3.09 40 3.09 48 3.09 56 3.09
64 3.09 12 3.09 44 3.09 57 3.09 53 3.09 41 3.09 62 3.09 50 3.10
61 0.749 0.833 0.250- 111 1.87 115 1.89 125 1.90 127 1.91 47 3.09 41 3.09 57 3.09 13 3.09
45 3.09 49 3.09 33 3.09 48 3.09 52 3.09 64 3.09 51 3.09 63 3.10
62 0.751 0.667 0.750- 128 1.87 124 1.89 126 1.90 112 1.91 64 3.09 42 3.09 50 3.09 58 3.09
34 3.09 46 3.09 14 3.09 63 3.09 59 3.09 47 3.09 60 3.09 48 3.10
63 0.876 0.750 1.000- 78 1.87 122 1.89 127 1.90 126 1.91 13 3.09 51 3.09 59 3.09 11 3.09
3 3.09 15 3.09 47 3.09 62 3.09 58 3.09 14 3.09 57 3.09 61 3.10
64 0.874 0.750 0.500- 125 1.87 121 1.89 128 1.90 77 1.91 62 3.09 12 3.09 4 3.09 60 3.09
52 3.09 48 3.09 16 3.09 13 3.09 57 3.09 61 3.09 58 3.09 14 3.10
65 0.127 0.083 0.438- 20 1.87 8 1.89 1 1.90 4 1.91
66 0.123 0.417 0.938- 11 1.87 7 1.89 2 1.90 27 1.91
67 0.001 0.000 0.187- 1 1.87 13 1.89 3 1.90 49 1.91
68 0.999 0.000 0.687- 58 1.87 6 1.89 4 1.90 10 1.91
69 0.002 0.333 0.438- 8 1.87 12 1.89 5 1.90 56 1.91
70 0.998 0.167 0.938- 55 1.87 3 1.89 6 1.90 7 1.91
71 0.126 0.250 0.187- 21 1.87 1 1.89 7 1.90 5 1.91
72 0.124 0.250 0.687- 6 1.87 2 1.89 8 1.90 22 1.91
73 0.127 0.583 0.438- 28 1.87 16 1.89 9 1.90 12 1.91
74 0.123 0.917 0.938- 3 1.87 15 1.89 10 1.90 19 1.91
75 0.001 0.500 0.187- 9 1.87 5 1.89 11 1.90 57 1.91
76 0.999 0.500 0.687- 50 1.87 14 1.89 12 1.90 2 1.91
77 0.002 0.833 0.438- 16 1.87 4 1.89 13 1.90 64 1.91
78 0.998 0.667 0.938- 63 1.87 11 1.89 14 1.90 15 1.91
79 0.126 0.750 0.187- 29 1.87 9 1.89 15 1.90 13 1.91
80 0.124 0.750 0.687- 14 1.87 10 1.89 16 1.90 30 1.91
81 0.377 0.083 0.438- 36 1.87 24 1.89 17 1.90 20 1.91
82 0.373 0.417 0.938- 27 1.87 23 1.89 18 1.90 43 1.91
83 0.251 0.000 0.187- 17 1.87 29 1.89 19 1.90 1 1.91
84 0.249 0.000 0.687- 10 1.87 22 1.89 20 1.90 26 1.91
85 0.252 0.333 0.438- 24 1.87 28 1.89 21 1.90 8 1.91
86 0.248 0.167 0.938- 7 1.87 19 1.89 22 1.90 23 1.91
87 0.376 0.250 0.187- 37 1.87 17 1.89 23 1.90 21 1.91
88 0.374 0.250 0.687- 22 1.87 18 1.89 24 1.90 38 1.91
89 0.377 0.583 0.438- 44 1.87 32 1.89 25 1.90 28 1.91
90 0.373 0.917 0.938- 19 1.87 31 1.89 26 1.90 35 1.91
91 0.251 0.500 0.187- 25 1.87 21 1.89 27 1.90 9 1.91
92 0.249 0.500 0.687- 2 1.87 30 1.89 28 1.90 18 1.91
93 0.252 0.833 0.438- 32 1.87 20 1.89 29 1.90 16 1.91
94 0.248 0.667 0.938- 15 1.87 27 1.89 30 1.90 31 1.91
95 0.376 0.750 0.187- 45 1.87 25 1.89 31 1.90 29 1.91
96 0.374 0.750 0.687- 30 1.87 26 1.89 32 1.90 46 1.91
97 0.627 0.083 0.438- 52 1.87 40 1.89 33 1.90 36 1.91
98 0.623 0.417 0.938- 43 1.87 39 1.89 34 1.90 59 1.91
99 0.501 0.000 0.187- 33 1.87 45 1.89 35 1.90 17 1.91
100 0.499 0.000 0.687- 26 1.87 38 1.89 36 1.90 42 1.91
101 0.502 0.333 0.438- 40 1.87 44 1.89 37 1.90 24 1.91
102 0.498 0.167 0.938- 23 1.87 35 1.89 38 1.90 39 1.91
103 0.626 0.250 0.187- 53 1.87 33 1.89 39 1.90 37 1.91
104 0.624 0.250 0.687- 38 1.87 34 1.89 40 1.90 54 1.91
105 0.627 0.583 0.438- 60 1.87 48 1.89 41 1.90 44 1.91
106 0.623 0.917 0.938- 35 1.87 47 1.89 42 1.90 51 1.91
107 0.501 0.500 0.187- 41 1.87 37 1.89 43 1.90 25 1.91
108 0.499 0.500 0.687- 18 1.87 46 1.89 44 1.90 34 1.91
109 0.502 0.833 0.438- 48 1.87 36 1.89 45 1.90 32 1.91
110 0.498 0.667 0.938- 31 1.87 43 1.89 46 1.90 47 1.91
111 0.626 0.750 0.187- 61 1.87 41 1.89 47 1.90 45 1.91
112 0.624 0.750 0.687- 46 1.87 42 1.89 48 1.90 62 1.91
113 0.877 0.083 0.438- 4 1.87 56 1.89 49 1.90 52 1.91
114 0.873 0.417 0.938- 59 1.87 55 1.89 50 1.90 11 1.91
115 0.751 0.000 0.187- 49 1.87 61 1.89 51 1.90 33 1.91
116 0.749 0.000 0.687- 42 1.87 54 1.89 52 1.90 58 1.91
117 0.752 0.333 0.438- 56 1.87 60 1.89 53 1.90 40 1.91
118 0.748 0.167 0.938- 39 1.87 51 1.89 54 1.90 55 1.91
119 0.876 0.250 0.187- 5 1.87 49 1.89 55 1.90 53 1.91
120 0.874 0.250 0.687- 54 1.87 50 1.89 56 1.90 6 1.91
121 0.877 0.583 0.438- 12 1.87 64 1.89 57 1.90 60 1.91
122 0.873 0.917 0.938- 51 1.87 63 1.89 58 1.90 3 1.91
123 0.751 0.500 0.187- 57 1.87 53 1.89 59 1.90 41 1.91
124 0.749 0.500 0.687- 34 1.87 62 1.89 60 1.90 50 1.91
125 0.752 0.833 0.438- 64 1.87 52 1.89 61 1.90 48 1.91
126 0.748 0.667 0.938- 47 1.87 59 1.89 62 1.90 63 1.91
127 0.876 0.750 0.187- 13 1.87 57 1.89 63 1.90 61 1.91
128 0.874 0.750 0.687- 62 1.87 58 1.89 64 1.90 14 1.91
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)
0.124402000 0.083333500 0.249905000
0.125598000 0.416667000 0.749905000
0.000575319 0.000000000 0.999848000
0.999424681 0.000000130 0.499848000
0.999401727 0.333333000 0.249905000
0.000598273 0.166667000 0.749905000
0.125575000 0.250000000 0.999848000
0.124425000 0.250000000 0.499848000
0.124402000 0.583333000 0.249905000
0.125598000 0.916667000 0.749905000
0.000575319 0.500000000 0.999848000
0.999424681 0.500000000 0.499848000
0.999401727 0.833333000 0.249905000
0.000598273 0.666667000 0.749905000
0.125575000 0.750000000 0.999848000
0.124425000 0.750000000 0.499848000
0.374402000 0.083333500 0.249905000
0.375598000 0.416667000 0.749905000
0.250575000 0.000000000 0.999848000
0.249425000 0.000000130 0.499848000
0.249402000 0.333333000 0.249905000
0.250598000 0.166667000 0.749905000
0.375575000 0.250000000 0.999848000
0.374425000 0.250000000 0.499848000
0.374402000 0.583333000 0.249905000
0.375598000 0.916667000 0.749905000
0.250575000 0.500000000 0.999848000
0.249425000 0.500000000 0.499848000
0.249402000 0.833333000 0.249905000
0.250598000 0.666667000 0.749905000
0.375575000 0.750000000 0.999848000
0.374425000 0.750000000 0.499848000
0.624402000 0.083333500 0.249905000
0.625598000 0.416667000 0.749905000
0.500575000 0.000000000 0.999848000
0.499425000 0.000000130 0.499848000
0.499402000 0.333333000 0.249905000
0.500598000 0.166667000 0.749905000
0.625575000 0.250000000 0.999848000
0.624425000 0.250000000 0.499848000
0.624402000 0.583333000 0.249905000
0.625598000 0.916667000 0.749905000
0.500575000 0.500000000 0.999848000
0.499425000 0.500000000 0.499848000
0.499402000 0.833333000 0.249905000
0.500598000 0.666667000 0.749905000
0.625575000 0.750000000 0.999848000
0.624425000 0.750000000 0.499848000
0.874402000 0.083333500 0.249905000
0.875598000 0.416667000 0.749905000
0.750575000 0.000000000 0.999848000
0.749425000 0.000000130 0.499848000
0.749402000 0.333333000 0.249905000
0.750598000 0.166667000 0.749905000
0.875575000 0.250000000 0.999848000
0.874425000 0.250000000 0.499848000
0.874402000 0.583333000 0.249905000
0.875598000 0.916667000 0.749905000
0.750575000 0.500000000 0.999848000
0.749425000 0.500000000 0.499848000
0.749402000 0.833333000 0.249905000
0.750598000 0.666667000 0.749905000
0.875575000 0.750000000 0.999848000
0.874425000 0.750000000 0.499848000
0.126619000 0.083333500 0.437941000
0.123381000 0.416667000 0.937941000
0.001303240 0.000000000 0.187296000
0.998696760 0.000000006 0.687296000
0.001619150 0.333333000 0.437941000
0.998380850 0.166667000 0.937941000
0.126303000 0.250000000 0.187296000
0.123697000 0.250000000 0.687296000
0.126619000 0.583333000 0.437941000
0.123381000 0.916667000 0.937941000
0.001303240 0.500000000 0.187296000
0.998696760 0.500000000 0.687296000
0.001619150 0.833333000 0.437941000
0.998380850 0.666667000 0.937941000
0.126303000 0.750000000 0.187296000
0.123697000 0.750000000 0.687296000
0.376619000 0.083333500 0.437941000
0.373381000 0.416667000 0.937941000
0.251303000 0.000000000 0.187296000
0.248697000 0.000000006 0.687296000
0.251619000 0.333333000 0.437941000
0.248381000 0.166667000 0.937941000
0.376303000 0.250000000 0.187296000
0.373697000 0.250000000 0.687296000
0.376619000 0.583333000 0.437941000
0.373381000 0.916667000 0.937941000
0.251303000 0.500000000 0.187296000
0.248697000 0.500000000 0.687296000
0.251619000 0.833333000 0.437941000
0.248381000 0.666667000 0.937941000
0.376303000 0.750000000 0.187296000
0.373697000 0.750000000 0.687296000
0.626619000 0.083333500 0.437941000
0.623381000 0.416667000 0.937941000
0.501303000 0.000000000 0.187296000
0.498697000 0.000000006 0.687296000
0.501619000 0.333333000 0.437941000
0.498381000 0.166667000 0.937941000
0.626303000 0.250000000 0.187296000
0.623697000 0.250000000 0.687296000
0.626619000 0.583333000 0.437941000
0.623381000 0.916667000 0.937941000
0.501303000 0.500000000 0.187296000
0.498697000 0.500000000 0.687296000
0.501619000 0.833333000 0.437941000
0.498381000 0.666667000 0.937941000
0.626303000 0.750000000 0.187296000
0.623697000 0.750000000 0.687296000
0.876619000 0.083333500 0.437941000
0.873381000 0.416667000 0.937941000
0.751303000 0.000000000 0.187296000
0.748697000 0.000000006 0.687296000
0.751619000 0.333333000 0.437941000
0.748381000 0.166667000 0.937941000
0.876303000 0.250000000 0.187296000
0.873697000 0.250000000 0.687296000
0.876619000 0.583333000 0.437941000
0.873381000 0.916667000 0.937941000
0.751303000 0.500000000 0.187296000
0.748697000 0.500000000 0.687296000
0.751619000 0.833333000 0.437941000
0.748381000 0.666667000 0.937941000
0.876303000 0.750000000 0.187296000
0.873697000 0.750000000 0.687296000
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
----------------------------------------------------------------------------------------
KPOINTS: some comment make VASP happy
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.026985746 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.031160511 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.032971308 0.000000000 0.000000000 0.333333333
Length of vectors
0.026985746 0.031160511 0.032971308
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 14 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
0.000000 0.000000 0.333333 2.000000
0.333333 0.000000 0.333333 2.000000
-0.333333 0.000000 0.333333 2.000000
0.000000 0.333333 0.333333 2.000000
0.000000 -0.333333 0.333333 2.000000
0.333333 0.333333 0.333333 2.000000
-0.333333 -0.333333 0.333333 2.000000
-0.333333 0.333333 -0.333333 2.000000
0.333333 -0.333333 -0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.026986 0.000000 0.000000 2.000000
0.000000 0.031161 0.000000 2.000000
0.026986 0.031161 0.000000 2.000000
-0.026986 0.031161 0.000000 2.000000
0.000000 0.000000 0.032971 2.000000
0.026986 0.000000 0.032971 2.000000
-0.026986 0.000000 0.032971 2.000000
0.000000 0.031161 0.032971 2.000000
0.000000 -0.031161 0.032971 2.000000
0.026986 0.031161 0.032971 2.000000
-0.026986 -0.031161 0.032971 2.000000
-0.026986 0.031161 -0.032971 2.000000
0.026986 -0.031161 -0.032971 2.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 27 k-points in 1st BZ
the following 27 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.03703704 1 t-inv F
0.333333 0.000000 0.000000 0.03703704 2 t-inv F
0.000000 0.333333 0.000000 0.03703704 3 t-inv F
0.333333 0.333333 0.000000 0.03703704 4 t-inv F
-0.333333 0.333333 0.000000 0.03703704 5 t-inv F
0.000000 0.000000 0.333333 0.03703704 6 t-inv F
0.333333 0.000000 0.333333 0.03703704 7 t-inv F
-0.333333 0.000000 0.333333 0.03703704 8 t-inv F
0.000000 0.333333 0.333333 0.03703704 9 t-inv F
0.000000 -0.333333 0.333333 0.03703704 10 t-inv F
0.333333 0.333333 0.333333 0.03703704 11 t-inv F
-0.333333 -0.333333 0.333333 0.03703704 12 t-inv F
-0.333333 0.333333 -0.333333 0.03703704 13 t-inv F
0.333333 -0.333333 -0.333333 0.03703704 14 t-inv F
-0.333333 -0.000000 -0.000000 0.03703704 2 t-inv T
-0.000000 -0.333333 -0.000000 0.03703704 3 t-inv T
-0.333333 -0.333333 -0.000000 0.03703704 4 t-inv T
0.333333 -0.333333 -0.000000 0.03703704 5 t-inv T
-0.000000 -0.000000 -0.333333 0.03703704 6 t-inv T
-0.333333 -0.000000 -0.333333 0.03703704 7 t-inv T
0.333333 -0.000000 -0.333333 0.03703704 8 t-inv T
-0.000000 -0.333333 -0.333333 0.03703704 9 t-inv T
-0.000000 0.333333 -0.333333 0.03703704 10 t-inv T
-0.333333 -0.333333 -0.333333 0.03703704 11 t-inv T
0.333333 0.333333 -0.333333 0.03703704 12 t-inv T
0.333333 -0.333333 0.333333 0.03703704 13 t-inv T
-0.333333 0.333333 0.333333 0.03703704 14 t-inv T
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 321
number of dos NEDOS = 301 number of ions NIONS = 128
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 411600
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 10500
dimension x,y,z NGX = 84 NGY = 70 NGZ = 70
dimension x,y,z NGXF= 168 NGYF= 140 NGZF= 140
support grid NGXF= 168 NGYF= 140 NGZF= 140
ions per type = 64 64
NGX,Y,Z is equivalent to a cutoff of 11.31, 10.88, 11.51 a.u.
NGXF,Y,Z is equivalent to a cutoff of 22.61, 21.76, 23.02 a.u.
SYSTEM = unknown system
POSCAR = some random comment to make VASP happy
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 0 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 20.14 17.44 16.49*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-08 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000
Ionic relaxation
EDIFFG = 0.1E-07 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.349E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 12.01
Ionic Valenz
ZVAL = 4.00 4.00
Atomic Wigner-Seitz radii
RWIGS = -1.00 -1.00
virtual crystal weights
VCA = 1.00 1.00
NELECT = 512.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 0; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.78E-12 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 10.44 70.43
Fermi-wavevector in a.u.,A,eV,Ry = 1.189171 2.247208 19.240389 1.414129
Thomas-Fermi vector in A = 2.325285
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= T determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 65
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1335.86
direct lattice vectors reciprocal lattice vectors
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
length of vectors
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
old parameters found on file WAVECAR:
energy-cutoff : 400.00
volume of cell : 1325.19
direct lattice vectors reciprocal lattice vectors
12.319600105 0.000000000 0.000000000 0.081171466 0.000000000 0.000000000
0.000000000 10.669086456 0.000000000 0.000000000 0.093728737 0.000000000
0.000000000 0.000000000 10.082200050 0.000000000 0.000000000 0.099184701
length of vectors
k-points in units of 2pi/SCALE and weight: some comment make VASP happy
0.00000000 0.00000000 0.00000000 0.037
0.02698575 0.00000000 0.00000000 0.074
0.00000000 0.03116051 0.00000000 0.074
0.02698575 0.03116051 0.00000000 0.074
-0.02698575 0.03116051 0.00000000 0.074
0.00000000 0.00000000 0.03297131 0.074
0.02698575 0.00000000 0.03297131 0.074
-0.02698575 0.00000000 0.03297131 0.074
0.00000000 0.03116051 0.03297131 0.074
0.00000000 -0.03116051 0.03297131 0.074
0.02698575 0.03116051 0.03297131 0.074
-0.02698575 -0.03116051 0.03297131 0.074
-0.02698575 0.03116051 -0.03297131 0.074
0.02698575 -0.03116051 -0.03297131 0.074
k-points in reciprocal lattice and weights: some comment make VASP happy
0.00000000 0.00000000 0.00000000 0.037
0.33333333 0.00000000 0.00000000 0.074
0.00000000 0.33333333 0.00000000 0.074
0.33333333 0.33333333 0.00000000 0.074
-0.33333333 0.33333333 0.00000000 0.074
0.00000000 0.00000000 0.33333333 0.074
0.33333333 0.00000000 0.33333333 0.074
-0.33333333 0.00000000 0.33333333 0.074
0.00000000 0.33333333 0.33333333 0.074
0.00000000 -0.33333333 0.33333333 0.074
0.33333333 0.33333333 0.33333333 0.074
-0.33333333 -0.33333333 0.33333333 0.074
-0.33333333 0.33333333 -0.33333333 0.074
0.33333333 -0.33333333 -0.33333333 0.074
position of ions in fractional coordinates (direct lattice)
0.12440200 0.08333350 0.24990500
0.12559800 0.41666700 0.74990500
0.00057532 0.00000000 0.99984800
0.99942468 0.00000013 0.49984800
0.99940173 0.33333300 0.24990500
0.00059827 0.16666700 0.74990500
0.12557500 0.25000000 0.99984800
0.12442500 0.25000000 0.49984800
0.12440200 0.58333300 0.24990500
0.12559800 0.91666700 0.74990500
0.00057532 0.50000000 0.99984800
0.99942468 0.50000000 0.49984800
0.99940173 0.83333300 0.24990500
0.00059827 0.66666700 0.74990500
0.12557500 0.75000000 0.99984800
0.12442500 0.75000000 0.49984800
0.37440200 0.08333350 0.24990500
0.37559800 0.41666700 0.74990500
0.25057500 0.00000000 0.99984800
0.24942500 0.00000013 0.49984800
0.24940200 0.33333300 0.24990500
0.25059800 0.16666700 0.74990500
0.37557500 0.25000000 0.99984800
0.37442500 0.25000000 0.49984800
0.37440200 0.58333300 0.24990500
0.37559800 0.91666700 0.74990500
0.25057500 0.50000000 0.99984800
0.24942500 0.50000000 0.49984800
0.24940200 0.83333300 0.24990500
0.25059800 0.66666700 0.74990500
0.37557500 0.75000000 0.99984800
0.37442500 0.75000000 0.49984800
0.62440200 0.08333350 0.24990500
0.62559800 0.41666700 0.74990500
0.50057500 0.00000000 0.99984800
0.49942500 0.00000013 0.49984800
0.49940200 0.33333300 0.24990500
0.50059800 0.16666700 0.74990500
0.62557500 0.25000000 0.99984800
0.62442500 0.25000000 0.49984800
0.62440200 0.58333300 0.24990500
0.62559800 0.91666700 0.74990500
0.50057500 0.50000000 0.99984800
0.49942500 0.50000000 0.49984800
0.49940200 0.83333300 0.24990500
0.50059800 0.66666700 0.74990500
0.62557500 0.75000000 0.99984800
0.62442500 0.75000000 0.49984800
0.87440200 0.08333350 0.24990500
0.87559800 0.41666700 0.74990500
0.75057500 0.00000000 0.99984800
0.74942500 0.00000013 0.49984800
0.74940200 0.33333300 0.24990500
0.75059800 0.16666700 0.74990500
0.87557500 0.25000000 0.99984800
0.87442500 0.25000000 0.49984800
0.87440200 0.58333300 0.24990500
0.87559800 0.91666700 0.74990500
0.75057500 0.50000000 0.99984800
0.74942500 0.50000000 0.49984800
0.74940200 0.83333300 0.24990500
0.75059800 0.66666700 0.74990500
0.87557500 0.75000000 0.99984800
0.87442500 0.75000000 0.49984800
0.12661900 0.08333350 0.43794100
0.12338100 0.41666700 0.93794100
0.00130324 0.00000000 0.18729600
0.99869676 0.00000001 0.68729600
0.00161915 0.33333300 0.43794100
0.99838085 0.16666700 0.93794100
0.12630300 0.25000000 0.18729600
0.12369700 0.25000000 0.68729600
0.12661900 0.58333300 0.43794100
0.12338100 0.91666700 0.93794100
0.00130324 0.50000000 0.18729600
0.99869676 0.50000000 0.68729600
0.00161915 0.83333300 0.43794100
0.99838085 0.66666700 0.93794100
0.12630300 0.75000000 0.18729600
0.12369700 0.75000000 0.68729600
0.37661900 0.08333350 0.43794100
0.37338100 0.41666700 0.93794100
0.25130300 0.00000000 0.18729600
0.24869700 0.00000001 0.68729600
0.25161900 0.33333300 0.43794100
0.24838100 0.16666700 0.93794100
0.37630300 0.25000000 0.18729600
0.37369700 0.25000000 0.68729600
0.37661900 0.58333300 0.43794100
0.37338100 0.91666700 0.93794100
0.25130300 0.50000000 0.18729600
0.24869700 0.50000000 0.68729600
0.25161900 0.83333300 0.43794100
0.24838100 0.66666700 0.93794100
0.37630300 0.75000000 0.18729600
0.37369700 0.75000000 0.68729600
0.62661900 0.08333350 0.43794100
0.62338100 0.41666700 0.93794100
0.50130300 0.00000000 0.18729600
0.49869700 0.00000001 0.68729600
0.50161900 0.33333300 0.43794100
0.49838100 0.16666700 0.93794100
0.62630300 0.25000000 0.18729600
0.62369700 0.25000000 0.68729600
0.62661900 0.58333300 0.43794100
0.62338100 0.91666700 0.93794100
0.50130300 0.50000000 0.18729600
0.49869700 0.50000000 0.68729600
0.50161900 0.83333300 0.43794100
0.49838100 0.66666700 0.93794100
0.62630300 0.75000000 0.18729600
0.62369700 0.75000000 0.68729600
0.87661900 0.08333350 0.43794100
0.87338100 0.41666700 0.93794100
0.75130300 0.00000000 0.18729600
0.74869700 0.00000001 0.68729600
0.75161900 0.33333300 0.43794100
0.74838100 0.16666700 0.93794100
0.87630300 0.25000000 0.18729600
0.87369700 0.25000000 0.68729600
0.87661900 0.58333300 0.43794100
0.87338100 0.91666700 0.93794100
0.75130300 0.50000000 0.18729600
0.74869700 0.50000000 0.68729600
0.75161900 0.83333300 0.43794100
0.74838100 0.66666700 0.93794100
0.87630300 0.75000000 0.18729600
0.87369700 0.75000000 0.68729600
position of ions in cartesian coordinates (Angst):
1.53663838 0.89144345 2.52648957
1.55141162 4.45721190 7.58138957
0.00710646 0.00000000 10.10826331
12.34509354 0.00000139 5.05336331
12.34481001 3.56576310 2.52648957
0.00738999 1.78288690 7.58138957
1.55112751 2.67432500 10.10826331
1.53692249 2.67432500 5.05336331
1.53663838 6.24008810 2.52648957
1.55141162 9.80586190 7.58138957
0.00710646 5.34865000 10.10826331
12.34509354 5.34865000 5.05336331
12.34481001 8.91441310 2.52648957
0.00738999 7.13153690 7.58138957
1.55112751 8.02297500 10.10826331
1.53692249 8.02297500 5.05336331
4.62468838 0.89144345 2.52648957
4.63946162 4.45721190 7.58138957
3.09515251 0.00000000 10.10826331
3.08094749 0.00000139 5.05336331
3.08066338 3.56576310 2.52648957
3.09543662 1.78288690 7.58138957
4.63917751 2.67432500 10.10826331
4.62497249 2.67432500 5.05336331
4.62468838 6.24008810 2.52648957
4.63946162 9.80586190 7.58138957
3.09515251 5.34865000 10.10826331
3.08094749 5.34865000 5.05336331
3.08066338 8.91441310 2.52648957
3.09543662 7.13153690 7.58138957
4.63917751 8.02297500 10.10826331
4.62497249 8.02297500 5.05336331
7.71273838 0.89144345 2.52648957
7.72751162 4.45721190 7.58138957
6.18320251 0.00000000 10.10826331
6.16899749 0.00000139 5.05336331
6.16871338 3.56576310 2.52648957
6.18348662 1.78288690 7.58138957
7.72722751 2.67432500 10.10826331
7.71302249 2.67432500 5.05336331
7.71273838 6.24008810 2.52648957
7.72751162 9.80586190 7.58138957
6.18320251 5.34865000 10.10826331
6.16899749 5.34865000 5.05336331
6.16871338 8.91441310 2.52648957
6.18348662 7.13153690 7.58138957
7.72722751 8.02297500 10.10826331
7.71302249 8.02297500 5.05336331
10.80078838 0.89144345 2.52648957
10.81556162 4.45721190 7.58138957
9.27125251 0.00000000 10.10826331
9.25704749 0.00000139 5.05336331
9.25676338 3.56576310 2.52648957
9.27153662 1.78288690 7.58138957
10.81527751 2.67432500 10.10826331
10.80107249 2.67432500 5.05336331
10.80078838 6.24008810 2.52648957
10.81556162 9.80586190 7.58138957
9.27125251 5.34865000 10.10826331
9.25704749 5.34865000 5.05336331
9.25676338 8.91441310 2.52648957
9.27153662 7.13153690 7.58138957
10.81527751 8.02297500 10.10826331
10.80107249 8.02297500 5.05336331
1.56402321 0.89144345 4.42749592
1.52402679 4.45721190 9.48239592
0.01609788 0.00000000 1.89352510
12.33610212 0.00000007 6.94842510
0.02000006 3.56576310 4.42749592
12.33219994 1.78288690 9.48239592
1.56011992 2.67432500 1.89352510
1.52793008 2.67432500 6.94842510
1.56402321 6.24008810 4.42749592
1.52402679 9.80586190 9.48239592
0.01609788 5.34865000 1.89352510
12.33610212 5.34865000 6.94842510
0.02000006 8.91441310 4.42749592
12.33219994 7.13153690 9.48239592
1.56011992 8.02297500 1.89352510
1.52793008 8.02297500 6.94842510
4.65207321 0.89144345 4.42749592
4.61207679 4.45721190 9.48239592
3.10414492 0.00000000 1.89352510
3.07195508 0.00000007 6.94842510
3.10804821 3.56576310 4.42749592
3.06805179 1.78288690 9.48239592
4.64816992 2.67432500 1.89352510
4.61598008 2.67432500 6.94842510
4.65207321 6.24008810 4.42749592
4.61207679 9.80586190 9.48239592
3.10414492 5.34865000 1.89352510
3.07195508 5.34865000 6.94842510
3.10804821 8.91441310 4.42749592
3.06805179 7.13153690 9.48239592
4.64816992 8.02297500 1.89352510
4.61598008 8.02297500 6.94842510
7.74012321 0.89144345 4.42749592
7.70012679 4.45721190 9.48239592
6.19219492 0.00000000 1.89352510
6.16000508 0.00000007 6.94842510
6.19609821 3.56576310 4.42749592
6.15610179 1.78288690 9.48239592
7.73621992 2.67432500 1.89352510
7.70403008 2.67432500 6.94842510
7.74012321 6.24008810 4.42749592
7.70012679 9.80586190 9.48239592
6.19219492 5.34865000 1.89352510
6.16000508 5.34865000 6.94842510
6.19609821 8.91441310 4.42749592
6.15610179 7.13153690 9.48239592
7.73621992 8.02297500 1.89352510
7.70403008 8.02297500 6.94842510
10.82817321 0.89144345 4.42749592
10.78817679 4.45721190 9.48239592
9.28024492 0.00000000 1.89352510
9.24805508 0.00000007 6.94842510
9.28414821 3.56576310 4.42749592
9.24415179 1.78288690 9.48239592
10.82426992 2.67432500 1.89352510
10.79208008 2.67432500 6.94842510
10.82817321 6.24008810 4.42749592
10.78817679 9.80586190 9.48239592
9.28024492 5.34865000 1.89352510
9.24805508 5.34865000 6.94842510
9.28414821 8.91441310 4.42749592
9.24415179 7.13153690 9.48239592
10.82426992 8.02297500 1.89352510
10.79208008 8.02297500 6.94842510
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 24247
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 24248
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 24261
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 24297
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 24297
k-point 6 : 0.0000 0.0000 0.3333 plane waves: 24299
k-point 7 : 0.3333 0.0000 0.3333 plane waves: 24272
k-point 8 : -0.3333 0.0000 0.3333 plane waves: 24272
k-point 9 : 0.0000 0.3333 0.3333 plane waves: 24251
k-point 10 : 0.0000-0.3333 0.3333 plane waves: 24251
k-point 11 : 0.3333 0.3333 0.3333 plane waves: 24258
k-point 12 : -0.3333-0.3333 0.3333 plane waves: 24258
k-point 13 : -0.3333 0.3333-0.3333 plane waves: 24258
k-point 14 : 0.3333-0.3333-0.3333 plane waves: 24258
maximum and minimum number of plane-waves per node : 24299 24247
maximum number of plane-waves: 24299
maximum index in each direction:
IXMAX= 20 IYMAX= 17 IZMAX= 16
IXMIN= -20 IYMIN= -17 IZMIN= -16
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 2261005. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 93308. kBytes
fftplans : 113644. kBytes
grid : 202836. kBytes
one-center: 393. kBytes
wavefun : 1820824. kBytes
INWAV: cpu time 0.9520: real time 3.3363
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 10009 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
First call to EWALD: gamma= 0.161
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0755: real time 0.0755
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0730: real time 0.0731
SETDIJ: cpu time 0.0789: real time 0.0790
EDDAV: cpu time 17.9667: real time 18.0169
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.9099: real time 0.9107
MIXING: cpu time 0.0726: real time 0.0727
--------------------------------------------
LOOP: cpu time 19.1066: real time 19.1580
eigenvalue-minimisations : 10494
total energy-change (2. order) :-0.9533263E+03 (-0.1185444E+03)
number of electron 512.0000033 magnetization
augmentation part -8.0573224 magnetization
Broyden mixing:
rms(total) = 0.21765E+01 rms(broyden)= 0.21764E+01
rms(prec ) = 0.22202E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.25325252
-Hartree energ DENC = -2058.28633508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.02439379
PAW double counting = 85174.14292565 -84095.47983981
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1103.98605510
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.32625533 eV
energy without entropy = -953.32625533 energy(sigma->0) = -953.32625533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
POTLOK: cpu time 0.0666: real time 0.0667
SETDIJ: cpu time 0.0826: real time 0.0827
EDDAV: cpu time 17.9095: real time 17.9568
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7742: real time 0.7749
MIXING: cpu time 0.0692: real time 0.0693
--------------------------------------------
LOOP: cpu time 18.9075: real time 18.9559
eigenvalue-minimisations : 10646
total energy-change (2. order) :-0.1091411E+02 (-0.1231422E+02)
number of electron 512.0000035 magnetization
augmentation part -7.7959275 magnetization
Broyden mixing:
rms(total) = 0.16348E+01 rms(broyden)= 0.16348E+01
rms(prec ) = 0.16564E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7256
1.7256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.25325252
-Hartree energ DENC = -2039.97522509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.75359277
PAW double counting = 80488.38099041 -79409.58453203
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1075.89826284
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.24036608 eV
energy without entropy = -964.24036608 energy(sigma->0) = -964.24036608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
POTLOK: cpu time 0.0636: real time 0.0637
SETDIJ: cpu time 0.0810: real time 0.0811
EDDAV: cpu time 17.7621: real time 17.8057
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7806: real time 0.7814
MIXING: cpu time 0.0499: real time 0.0499
--------------------------------------------
LOOP: cpu time 18.7425: real time 18.7872
eigenvalue-minimisations : 10574
total energy-change (2. order) : 0.3970618E+00 (-0.3605581E+00)
number of electron 512.0000035 magnetization
augmentation part -7.8994681 magnetization
Broyden mixing:
rms(total) = 0.55368E+00 rms(broyden)= 0.55368E+00
rms(prec ) = 0.55488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7333
0.9833 2.4834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.25325252
-Hartree energ DENC = -2061.97513467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.37968885
PAW double counting = 70773.70861530 -69695.33032999
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1097.08731124
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.84330426 eV
energy without entropy = -963.84330426 energy(sigma->0) = -963.84330426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
POTLOK: cpu time 0.0552: real time 0.0553
SETDIJ: cpu time 0.0812: real time 0.0812
EDDAV: cpu time 18.1961: real time 18.2417
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7380: real time 0.7394
MIXING: cpu time 0.0458: real time 0.0458
--------------------------------------------
LOOP: cpu time 19.1217: real time 19.1689
eigenvalue-minimisations : 10935
total energy-change (2. order) :-0.5918350E-01 (-0.6011118E-01)
number of electron 512.0000034 magnetization
augmentation part -7.9156869 magnetization
Broyden mixing:
rms(total) = 0.10425E+00 rms(broyden)= 0.10424E+00
rms(prec ) = 0.11896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6073
2.4897 0.9982 1.3341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.25325252
-Hartree energ DENC = -2062.71240540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.43019666
PAW double counting = 66201.90238030 -65123.70802397
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1097.89881964
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.90248776 eV
energy without entropy = -963.90248776 energy(sigma->0) = -963.90248776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
POTLOK: cpu time 0.0527: real time 0.0528
SETDIJ: cpu time 0.0778: real time 0.0779
EDDAV: cpu time 17.5279: real time 17.5686
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7698: real time 0.7702
MIXING: cpu time 0.0557: real time 0.0557
--------------------------------------------
LOOP: cpu time 18.4892: real time 18.5306
eigenvalue-minimisations : 10495
total energy-change (2. order) : 0.2296231E-01 (-0.9236368E-02)
number of electron 512.0000034 magnetization
augmentation part -7.8789850 magnetization
Broyden mixing:
rms(total) = 0.38424E-01 rms(broyden)= 0.38419E-01
rms(prec ) = 0.40357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6202
2.6077 0.9711 1.4510 1.4510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.25325252
-Hartree energ DENC = -2057.90660371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.06273106
PAW double counting = 65972.23950727 -64894.03255141
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1093.47084633
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87952545 eV
energy without entropy = -963.87952545 energy(sigma->0) = -963.87952545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0608: real time 0.0608
SETDIJ: cpu time 0.0791: real time 0.0792
EDDAV: cpu time 17.6962: real time 17.7356
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.8081: real time 0.8089
MIXING: cpu time 0.0675: real time 0.0677
--------------------------------------------
LOOP: cpu time 18.7171: real time 18.7577
eigenvalue-minimisations : 10447
total energy-change (2. order) :-0.3858287E-03 (-0.1237840E-02)
number of electron 512.0000034 magnetization
augmentation part -7.8840543 magnetization
Broyden mixing:
rms(total) = 0.12229E-01 rms(broyden)= 0.12228E-01
rms(prec ) = 0.13270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5471
2.5526 1.5353 1.5353 1.0561 1.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.25325252
-Hartree energ DENC = -2059.10263148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.15176613
PAW double counting = 65827.07756760 -64748.87496180
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.58180325
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87991128 eV
energy without entropy = -963.87991128 energy(sigma->0) = -963.87991128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0705: real time 0.0707
SETDIJ: cpu time 0.0840: real time 0.0841
EDDAV: cpu time 18.0522: real time 18.0931
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.7482: real time 0.7492
MIXING: cpu time 0.0485: real time 0.0486
--------------------------------------------
LOOP: cpu time 19.0089: real time 19.0512
eigenvalue-minimisations : 10680
total energy-change (2. order) : 0.1156905E-03 (-0.1249051E-03)
number of electron 512.0000034 magnetization
augmentation part -7.8827463 magnetization
Broyden mixing:
rms(total) = 0.30268E-02 rms(broyden)= 0.30263E-02
rms(prec ) = 0.32247E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4939
2.5725 1.6657 1.6657 0.9218 1.0687 1.0687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.25325252
-Hartree energ DENC = -2058.81965486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13166591
PAW double counting = 65884.48498576 -64806.27638517
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.31304775
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87979559 eV
energy without entropy = -963.87979559 energy(sigma->0) = -963.87979559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0487: real time 0.0487
SETDIJ: cpu time 0.0818: real time 0.0820
EDDAV: cpu time 17.5661: real time 17.6098
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.8505: real time 0.8511
MIXING: cpu time 0.0886: real time 0.0887
--------------------------------------------
LOOP: cpu time 18.6412: real time 18.6859
eigenvalue-minimisations : 10424
total energy-change (2. order) :-0.9597680E-05 (-0.1425319E-04)
number of electron 512.0000034 magnetization
augmentation part -7.8827179 magnetization
Broyden mixing:
rms(total) = 0.15695E-02 rms(broyden)= 0.15694E-02
rms(prec ) = 0.17027E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4436
2.5480 1.6486 1.6486 0.9938 0.9938 1.1362 1.1362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.25325252
-Hartree energ DENC = -2058.82465233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13243121
PAW double counting = 65885.53838429 -64807.32871272
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.31619935
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87980519 eV
energy without entropy = -963.87980519 energy(sigma->0) = -963.87980519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0604: real time 0.0604
SETDIJ: cpu time 0.0802: real time 0.0803
EDDAV: cpu time 17.8454: real time 17.8843
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7526: real time 0.7535
MIXING: cpu time 0.0690: real time 0.0691
--------------------------------------------
LOOP: cpu time 18.8131: real time 18.8530
eigenvalue-minimisations : 10576
total energy-change (2. order) : 0.8009042E-06 (-0.2257130E-05)
number of electron 512.0000034 magnetization
augmentation part -7.8822897 magnetization
Broyden mixing:
rms(total) = 0.66509E-03 rms(broyden)= 0.66494E-03
rms(prec ) = 0.69163E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
2.5523 1.9010 1.9010 0.9589 1.0424 1.1647 1.1275 1.1275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.25325252
-Hartree energ DENC = -2058.77781256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12924709
PAW double counting = 65894.96815893 -64816.75752478
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.27158191
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87980439 eV
energy without entropy = -963.87980439 energy(sigma->0) = -963.87980439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0624: real time 0.0624
SETDIJ: cpu time 0.0819: real time 0.0820
EDDAV: cpu time 17.6512: real time 17.6923
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7906: real time 0.7912
MIXING: cpu time 0.0601: real time 0.0599
--------------------------------------------
LOOP: cpu time 18.6515: real time 18.6932
eigenvalue-minimisations : 10408
total energy-change (2. order) : 0.3415962E-06 (-0.3147777E-06)
number of electron 512.0000034 magnetization
augmentation part -7.8824110 magnetization
Broyden mixing:
rms(total) = 0.25318E-03 rms(broyden)= 0.25316E-03
rms(prec ) = 0.27206E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
2.5277 2.5277 1.6036 1.6036 1.0591 1.0591 0.9658 0.9594 0.9594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.25325252
-Hartree energ DENC = -2058.78832731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13037216
PAW double counting = 65898.67521508 -64820.46398908
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.28038008
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87980405 eV
energy without entropy = -963.87980405 energy(sigma->0) = -963.87980405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0565: real time 0.0565
SETDIJ: cpu time 0.0807: real time 0.0808
EDDAV: cpu time 17.4246: real time 17.4724
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.7540: real time 0.7561
MIXING: cpu time 0.0508: real time 0.0513
--------------------------------------------
LOOP: cpu time 18.3722: real time 18.4226
eigenvalue-minimisations : 10320
total energy-change (2. order) :-0.1137507E-06 (-0.4652711E-07)
number of electron 512.0000034 magnetization
augmentation part -7.8823253 magnetization
Broyden mixing:
rms(total) = 0.72615E-04 rms(broyden)= 0.72597E-04
rms(prec ) = 0.77298E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4511
2.6087 2.6087 1.6415 1.6415 1.0533 1.0533 0.9252 0.9252 1.0268 1.0268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.25325252
-Hartree energ DENC = -2058.77237453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12931961
PAW double counting = 65900.58158243 -64822.37006613
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.26518945
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87980416 eV
energy without entropy = -963.87980416 energy(sigma->0) = -963.87980416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0516: real time 0.0517
SETDIJ: cpu time 0.0798: real time 0.0799
EDDAV: cpu time 18.0982: real time 18.1415
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.7572: real time 0.7595
MIXING: cpu time 0.0586: real time 0.0588
--------------------------------------------
LOOP: cpu time 19.0509: real time 19.0969
eigenvalue-minimisations : 10799
total energy-change (2. order) : 0.4654748E-07 (-0.5110607E-08)
number of electron 512.0000034 magnetization
augmentation part -7.8823122 magnetization
Broyden mixing:
rms(total) = 0.59086E-04 rms(broyden)= 0.59082E-04
rms(prec ) = 0.63421E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4803
2.7114 2.5577 1.9161 1.5519 1.5519 1.0441 1.0441 1.1866 0.9635 0.9635
0.7919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.25325252
-Hartree energ DENC = -2058.77394242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12947083
PAW double counting = 65900.63811208 -64822.42659105
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.26660142
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87980411 eV
energy without entropy = -963.87980411 energy(sigma->0) = -963.87980411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0448: real time 0.0448
SETDIJ: cpu time 0.0820: real time 0.0820
EDDAV: cpu time 17.6348: real time 17.6835
DOS: cpu time 0.0056: real time 0.0056
CHARGE: cpu time 0.8131: real time 0.8133
MIXING: cpu time 0.0256: real time 0.0256
--------------------------------------------
LOOP: cpu time 18.6058: real time 18.6548
eigenvalue-minimisations : 10166
total energy-change (2. order) : 0.8093366E-07 (-0.2952834E-08)
number of electron 512.0000034 magnetization
augmentation part -7.8823435 magnetization
Broyden mixing:
rms(total) = 0.18896E-04 rms(broyden)= 0.18891E-04
rms(prec ) = 0.21516E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4492
2.6194 2.4581 2.1344 1.7646 1.0155 1.0155 1.2797 1.2797 1.0443 0.9708
0.9708 0.8377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.25325252
-Hartree energ DENC = -2058.77816352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12980319
PAW double counting = 65900.50706852 -64822.29558583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.27052859
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87980403 eV
energy without entropy = -963.87980403 energy(sigma->0) = -963.87980403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.0323: real time 0.0324
SETDIJ: cpu time 0.0762: real time 0.0762
EDDAV: cpu time 16.1922: real time 16.2274
DOS: cpu time 0.0056: real time 0.0056
CHARGE: cpu time 0.7582: real time 0.7592
MIXING: cpu time 0.0466: real time 0.0466
--------------------------------------------
LOOP: cpu time 17.1111: real time 17.1473
eigenvalue-minimisations : 9139
total energy-change (2. order) :-0.3196624E-07 (-0.5750269E-09)
number of electron 512.0000034 magnetization
augmentation part -7.8823334 magnetization
Broyden mixing:
rms(total) = 0.53694E-05 rms(broyden)= 0.53684E-05
rms(prec ) = 0.62976E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4825
2.6496 2.6496 2.4662 1.6151 1.6151 1.2271 1.2271 1.0326 1.0326 1.0342
0.9351 0.9351 0.8535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.25325252
-Hartree energ DENC = -2058.77670987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12969069
PAW double counting = 65900.40054346 -64822.18906948
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.26919613
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87980406 eV
energy without entropy = -963.87980406 energy(sigma->0) = -963.87980406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.0514: real time 0.0516
SETDIJ: cpu time 0.0798: real time 0.0799
EDDAV: cpu time 11.5389: real time 11.5691
DOS: cpu time 0.0056: real time 0.0056
CHARGE: cpu time 0.7479: real time 0.7488
MIXING: cpu time 0.0605: real time 0.0605
--------------------------------------------
LOOP: cpu time 12.4840: real time 12.5155
eigenvalue-minimisations : 5709
total energy-change (2. order) : 0.1084027E-07 (-0.4287130E-10)
number of electron 512.0000034 magnetization
augmentation part -7.8823333 magnetization
Broyden mixing:
rms(total) = 0.32298E-05 rms(broyden)= 0.32296E-05
rms(prec ) = 0.37888E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4744
2.6975 2.5296 2.4317 1.7569 1.7569 1.3250 1.3250 1.0331 1.0331 1.0010
0.9745 0.9745 0.9013 0.9013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.25325252
-Hartree energ DENC = -2058.77693211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12970959
PAW double counting = 65900.41172977 -64822.20025838
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.26940205
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87980405 eV
energy without entropy = -963.87980405 energy(sigma->0) = -963.87980405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.0476: real time 0.0477
SETDIJ: cpu time 0.0804: real time 0.0805
EDDAV: cpu time 11.8358: real time 11.8651
DOS: cpu time 0.0057: real time 0.0057
CHARGE: cpu time 0.9133: real time 0.9135
MIXING: cpu time 0.1448: real time 0.1451
--------------------------------------------
LOOP: cpu time 13.0275: real time 13.0576
eigenvalue-minimisations : 5726
total energy-change (2. order) : 0.1565923E-08 (-0.1887695E-10)
number of electron 512.0000034 magnetization
augmentation part -7.8823334 magnetization
Broyden mixing:
rms(total) = 0.12834E-05 rms(broyden)= 0.12832E-05
rms(prec ) = 0.14781E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4602
2.5726 2.5726 2.4917 1.6704 1.4443 1.4443 1.3975 1.2779 1.2779 1.0154
1.0154 1.0051 0.8462 0.9355 0.9355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.25325252
-Hartree energ DENC = -2058.77696548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12971220
PAW double counting = 65900.40760196 -64822.19612947
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.26943173
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87980405 eV
energy without entropy = -963.87980405 energy(sigma->0) = -963.87980405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.0797: real time 0.0799
SETDIJ: cpu time 0.0847: real time 0.0848
EDDAV: cpu time 11.8373: real time 11.8725
DOS: cpu time 0.0056: real time 0.0056
--------------------------------------------
LOOP: cpu time 12.0073: real time 12.0427
eigenvalue-minimisations : 5687
total energy-change (2. order) :-0.8360530E-09 (-0.8090899E-11)
number of electron 512.0000034 magnetization
augmentation part -7.8823334 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.25325252
-Hartree energ DENC = -2058.77693800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12971017
PAW double counting = 65900.40704889 -64822.19557596
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.26940584
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87980405 eV
energy without entropy = -963.87980405 energy(sigma->0) = -963.87980405
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991
(the norm of the test charge is 1.0000)
1 -80.5180 2 -80.5180 3 -80.4755 4 -80.4755 5 -80.5180
6 -80.5180 7 -80.4755 8 -80.4755 9 -80.5180 10 -80.5180
11 -80.4755 12 -80.4755 13 -80.5180 14 -80.5180 15 -80.4755
16 -80.4755 17 -80.5180 18 -80.5180 19 -80.4755 20 -80.4755
21 -80.5180 22 -80.5180 23 -80.4755 24 -80.4755 25 -80.5180
26 -80.5180 27 -80.4755 28 -80.4755 29 -80.5180 30 -80.5180
31 -80.4755 32 -80.4755 33 -80.5180 34 -80.5180 35 -80.4755
36 -80.4755 37 -80.5180 38 -80.5180 39 -80.4755 40 -80.4755
41 -80.5180 42 -80.5180 43 -80.4755 44 -80.4755 45 -80.5180
46 -80.5180 47 -80.4755 48 -80.4755 49 -80.5180 50 -80.5180
51 -80.4755 52 -80.4755 53 -80.5180 54 -80.5180 55 -80.4755
56 -80.4755 57 -80.5180 58 -80.5180 59 -80.4755 60 -80.4755
61 -80.5180 62 -80.5180 63 -80.4755 64 -80.4755 65 -44.9023
66 -44.9024 67 -44.9632 68 -44.9632 69 -44.9023 70 -44.9023
71 -44.9632 72 -44.9632 73 -44.9023 74 -44.9024 75 -44.9632
76 -44.9632 77 -44.9024 78 -44.9023 79 -44.9632 80 -44.9632
81 -44.9023 82 -44.9024 83 -44.9632 84 -44.9632 85 -44.9023
86 -44.9024 87 -44.9632 88 -44.9632 89 -44.9023 90 -44.9023
91 -44.9632 92 -44.9632 93 -44.9023 94 -44.9024 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 -44.9024 110 -44.9023
111 -44.9632 112 -44.9632 113 -44.9024 114 -44.9023 115 -44.9632
116 -44.9632 117 -44.9023 118 -44.9023 119 -44.9633 120 -44.9632
121 -44.9024 122 -44.9023 123 -44.9632 124 -44.9632 125 -44.9024
126 -44.9023 127 -44.9632 128 -44.9632
E-fermi : 8.9799 XC(G=0): -11.3152 alpha+bet :-16.2924
Fermi energy: 8.9798696662
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -7.3381 2.00000
2 -6.5400 2.00000
3 -6.5400 2.00000
4 -6.2803 2.00000
5 -6.2803 2.00000
6 -6.1698 2.00000
7 -6.1338 2.00000
8 -5.5233 2.00000
9 -5.5233 2.00000
10 -5.5210 2.00000
11 -5.5210 2.00000
12 -5.4027 2.00000
13 -5.4027 2.00000
14 -5.3623 2.00000
15 -5.3623 2.00000
16 -5.1565 2.00000
17 -5.1565 2.00000
18 -5.1140 2.00000
19 -5.1140 2.00000
20 -4.4559 2.00000
21 -4.4559 2.00000
22 -4.4451 2.00000
23 -4.4451 2.00000
24 -4.4066 2.00000
25 -4.4066 2.00000
26 -4.3936 2.00000
27 -4.3936 2.00000
28 -4.3564 2.00000
29 -4.3564 2.00000
30 -3.9667 2.00000
31 -3.9535 2.00000
32 -3.9395 2.00000
33 -3.8069 2.00000
34 -3.4420 2.00000
35 -3.4420 2.00000
36 -3.4349 2.00000
37 -3.4197 2.00000
38 -3.4149 2.00000
39 -3.3791 2.00000
40 -3.3791 2.00000
41 -3.2897 2.00000
42 -3.2897 2.00000
43 -3.1800 2.00000
44 -3.1737 2.00000
45 -3.1561 2.00000
46 -3.1561 2.00000
47 -3.1553 2.00000
48 -2.9626 2.00000
49 -2.9626 2.00000
50 -2.9019 2.00000
51 -2.9019 2.00000
52 -2.7459 2.00000
53 -2.7459 2.00000
54 -2.4784 2.00000
55 -2.4784 2.00000
56 -2.4773 2.00000
57 -2.4674 2.00000
58 -2.4674 2.00000
59 -2.4426 2.00000
60 -2.4350 2.00000
61 -2.4350 2.00000
62 -2.4104 2.00000
63 -2.1377 2.00000
64 -2.1377 2.00000
65 -0.4856 2.00000
66 -0.4264 2.00000
67 -0.4204 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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25.219 35.186 0.000 0.001 -0.001 0.000 0.001 -0.001
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 1.1245: real time 1.1256
FORLOC: cpu time 0.0149: real time 0.0149
FORNL : cpu time 6.1633: real time 6.1637
STRESS: cpu time 14.8793: real time 14.8973
FORCOR: cpu time 0.0436: real time 0.0436
FORHAR: cpu time 0.0127: real time 0.0127
MIXING: cpu time 0.0733: real time 0.0734
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 710.18971 710.18971 710.18971
Ewald -6078.16367 -6077.58121 -6003.67631 -15.18937 -0.00035 -0.00010
Hartree 671.78534 672.00067 714.99111 -5.31499 -0.00003 -0.00001
E(xc) -1819.59664 -1819.59174 -1817.94469 0.05146 0.00000 0.00000
Local -1291.87344 -1293.12546 -1401.34912 20.41416 0.00035 0.00010
n-local 2163.54588 2163.51056 2149.63940 -0.89116 -0.00005 -0.00002
augment -367.30881 -367.32022 -366.65554 0.08134 0.00000 0.00000
Kinetic 6013.25736 6013.00949 6015.48553 -1.63237 0.00006 -0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.83573 1.09180 0.68010 -2.48093 -0.00001 -0.00003
in kB 2.20171 1.30946 0.81569 -2.97553 -0.00002 -0.00004
external pressure = 1.44 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1335.86
direct lattice vectors reciprocal lattice vectors
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0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
length of vectors
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.806E-04 0.764E-04 -.138E+02 -.755E-14 0.245E-12 -.210E-12 -.815E-04 -.769E-04 0.138E+02 0.328E-06 -.125E-06 0.170E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.53664 0.89144 2.52649 0.452149 0.014132 0.010626
1.55141 4.45721 7.58139 -0.452150 -0.014240 0.010603
0.00711 0.00000 10.10826 -0.435037 0.019834 0.014033
12.34509 0.00000 5.05336 0.435032 -0.019825 0.014001
12.34481 3.56576 2.52649 0.452227 0.014269 0.010629
0.00739 1.78289 7.58139 -0.452227 -0.014247 0.010621
1.55113 2.67433 10.10826 -0.434953 0.019823 0.014019
1.53692 2.67433 5.05336 0.434955 -0.019788 0.014027
1.53664 6.24009 2.52649 0.452155 0.014263 0.010635
1.55141 9.80586 7.58139 -0.452150 -0.014240 0.010605
0.00711 5.34865 10.10826 -0.435036 0.019837 0.014020
12.34509 5.34865 5.05336 0.435037 -0.019837 0.014020
12.34481 8.91441 2.52649 0.452227 0.014268 0.010619
0.00739 7.13154 7.58139 -0.452227 -0.014251 0.010621
1.55113 8.02298 10.10826 -0.434953 0.019823 0.014031
1.53692 8.02298 5.05336 0.434956 -0.019837 0.014010
4.62469 0.89144 2.52649 0.452122 0.014118 0.010609
4.63946 4.45721 7.58139 -0.452128 -0.014250 0.010618
3.09515 0.00000 10.10826 -0.434930 0.019829 0.014035
3.08095 0.00000 5.05336 0.434925 -0.019819 0.013992
3.08066 3.56576 2.52649 0.452120 0.014264 0.010627
3.09544 1.78289 7.58139 -0.452121 -0.014243 0.010617
4.63918 2.67433 10.10826 -0.434937 0.019831 0.014009
4.62497 2.67433 5.05336 0.434937 -0.019777 0.014035
4.62469 6.24009 2.52649 0.452128 0.014249 0.010617
4.63946 9.80586 7.58139 -0.452128 -0.014250 0.010619
3.09515 5.34865 10.10826 -0.434930 0.019832 0.014023
3.08095 5.34865 5.05336 0.434930 -0.019831 0.014010
3.08066 8.91441 2.52649 0.452121 0.014264 0.010617
3.09544 7.13154 7.58139 -0.452121 -0.014247 0.010618
4.63918 8.02298 10.10826 -0.434937 0.019832 0.014021
4.62497 8.02298 5.05336 0.434938 -0.019826 0.014018
7.71274 0.89144 2.52649 0.452122 0.014120 0.010610
7.72751 4.45721 7.58139 -0.452128 -0.014249 0.010616
6.18320 0.00000 10.10826 -0.434938 0.019829 0.014029
6.16900 0.00000 5.05336 0.434933 -0.019819 0.013998
6.16871 3.56576 2.52649 0.452128 0.014265 0.010626
6.18349 1.78289 7.58139 -0.452129 -0.014243 0.010618
7.72723 2.67433 10.10826 -0.434937 0.019830 0.014005
7.71302 2.67433 5.05336 0.434937 -0.019779 0.014039
7.71274 6.24009 2.52649 0.452128 0.014251 0.010619
7.72751 9.80586 7.58139 -0.452128 -0.014249 0.010618
6.18320 5.34865 10.10826 -0.434938 0.019832 0.014017
6.16900 5.34865 5.05336 0.434938 -0.019831 0.014016
6.16871 8.91441 2.52649 0.452129 0.014264 0.010616
6.18349 7.13154 7.58139 -0.452129 -0.014247 0.010618
7.72723 8.02298 10.10826 -0.434937 0.019830 0.014017
7.71302 8.02298 5.05336 0.434938 -0.019827 0.014022
10.80079 0.89144 2.52649 0.452144 0.014110 0.010595
10.81556 4.45721 7.58139 -0.452155 -0.014262 0.010634
9.27125 0.00000 10.10826 -0.434930 0.019828 0.014023
9.25705 0.00000 5.05336 0.434925 -0.019819 0.014003
9.25676 3.56576 2.52649 0.452120 0.014265 0.010626
9.27154 1.78289 7.58139 -0.452121 -0.014243 0.010618
10.81528 2.67433 10.10826 -0.434956 0.019841 0.013997
10.80107 2.67433 5.05336 0.434952 -0.019771 0.014049
10.80079 6.24009 2.52649 0.452150 0.014241 0.010604
10.81556 9.80586 7.58139 -0.452155 -0.014262 0.010635
9.27125 5.34865 10.10826 -0.434930 0.019831 0.014011
9.25705 5.34865 5.05336 0.434930 -0.019831 0.014022
9.25676 8.91441 2.52649 0.452121 0.014264 0.010616
9.27154 7.13154 7.58139 -0.452121 -0.014247 0.010619
10.81528 8.02298 10.10826 -0.434956 0.019841 0.014009
10.80107 8.02298 5.05336 0.434953 -0.019819 0.014032
1.56402 0.89144 4.42750 -0.523491 0.019926 -0.016259
1.52403 4.45721 9.48240 0.523504 -0.020046 -0.016287
0.01610 0.00000 1.89353 -0.421212 -0.014080 -0.008345
12.33610 0.00000 6.94843 0.421218 0.014127 -0.008368
0.02000 3.56576 4.42750 -0.523537 0.020048 -0.016276
12.33220 1.78289 9.48240 0.523537 -0.020036 -0.016272
1.56012 2.67433 1.89353 -0.421168 -0.014066 -0.008383
1.52793 2.67433 6.94843 0.421174 0.014133 -0.008363
1.56402 6.24009 4.42750 -0.523497 0.020032 -0.016258
1.52403 9.80586 9.48240 0.523504 -0.020045 -0.016295
0.01610 5.34865 1.89353 -0.421218 -0.014130 -0.008368
12.33610 5.34865 6.94843 0.421218 0.014125 -0.008365
0.02000 8.91441 4.42750 -0.523537 0.020061 -0.016272
12.33220 7.13154 9.48240 0.523537 -0.020039 -0.016274
1.56012 8.02298 1.89353 -0.421169 -0.014119 -0.008364
1.52793 8.02298 6.94843 0.421174 0.014130 -0.008367
4.65207 0.89144 4.42750 -0.523463 0.019931 -0.016272
4.61208 4.45721 9.48240 0.523469 -0.020036 -0.016270
3.10414 0.00000 1.89353 -0.421135 -0.014076 -0.008345
3.07196 0.00000 6.94843 0.421140 0.014123 -0.008364
3.10805 3.56576 4.42750 -0.523466 0.020045 -0.016269
3.06805 1.78289 9.48240 0.523466 -0.020032 -0.016274
4.64817 2.67433 1.89353 -0.421144 -0.014071 -0.008385
4.61598 2.67433 6.94843 0.421145 0.014124 -0.008359
4.65207 6.24009 4.42750 -0.523469 0.020038 -0.016271
4.61208 9.80586 9.48240 0.523469 -0.020035 -0.016277
3.10414 5.34865 1.89353 -0.421141 -0.014126 -0.008367
3.07196 5.34865 6.94843 0.421141 0.014121 -0.008360
3.10805 8.91441 4.42750 -0.523466 0.020058 -0.016265
3.06805 7.13154 9.48240 0.523466 -0.020036 -0.016277
4.64817 8.02298 1.89353 -0.421145 -0.014125 -0.008365
4.61598 8.02298 6.94843 0.421145 0.014121 -0.008363
7.74012 0.89144 4.42750 -0.523463 0.019931 -0.016274
7.70013 4.45721 9.48240 0.523469 -0.020036 -0.016268
6.19219 0.00000 1.89353 -0.421138 -0.014076 -0.008343
6.16001 0.00000 6.94843 0.421144 0.014123 -0.008366
6.19610 3.56576 4.42750 -0.523469 0.020045 -0.016274
6.15610 1.78289 9.48240 0.523469 -0.020032 -0.016269
7.73622 2.67433 1.89353 -0.421144 -0.014071 -0.008383
7.70403 2.67433 6.94843 0.421145 0.014124 -0.008361
7.74012 6.24009 4.42750 -0.523469 0.020038 -0.016274
7.70013 9.80586 9.48240 0.523469 -0.020035 -0.016275
6.19219 5.34865 1.89353 -0.421144 -0.014126 -0.008365
6.16001 5.34865 6.94843 0.421144 0.014121 -0.008363
6.19610 8.91441 4.42750 -0.523469 0.020058 -0.016269
6.15610 7.13154 9.48240 0.523469 -0.020036 -0.016272
7.73622 8.02298 1.89353 -0.421145 -0.014124 -0.008364
7.70403 8.02298 6.94843 0.421145 0.014122 -0.008364
10.82817 0.89144 4.42750 -0.523498 0.019942 -0.016291
10.78818 4.45721 9.48240 0.523497 -0.020030 -0.016254
9.28024 0.00000 1.89353 -0.421135 -0.014075 -0.008341
9.24806 0.00000 6.94843 0.421140 0.014123 -0.008368
9.28415 3.56576 4.42750 -0.523466 0.020044 -0.016279
9.24415 1.78289 9.48240 0.523466 -0.020033 -0.016264
10.82427 2.67433 1.89353 -0.421173 -0.014080 -0.008387
10.79208 2.67433 6.94843 0.421169 0.014119 -0.008360
10.82817 6.24009 4.42750 -0.523504 0.020048 -0.016291
10.78818 9.80586 9.48240 0.523497 -0.020029 -0.016262
9.28024 5.34865 1.89353 -0.421141 -0.014126 -0.008363
9.24806 5.34865 6.94843 0.421141 0.014121 -0.008365
9.28415 8.91441 4.42750 -0.523466 0.020058 -0.016274
9.24415 7.13154 9.48240 0.523466 -0.020036 -0.016267
10.82427 8.02298 1.89353 -0.421174 -0.014133 -0.008368
10.79208 8.02298 6.94843 0.421169 0.014116 -0.008363
-----------------------------------------------------------------------------------
total drift: -0.000001 -0.000001 0.005562
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -963.87980405 eV
energy without entropy= -963.87980405 energy(sigma->0) = -963.87980405
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.1721: real time 0.1725
--------------------------------------------------------------------------------------------------------
stress matrix after NEB project (eV)
1.83573 -2.48093 -0.00003
-2.48093 1.09180 -0.00001
-0.00003 -0.00001 0.68010
FORCES: max atom, RMS 0.524174 0.460127
FORCE total and by dimension 5.205742 0.523537
Stress total and by dimension 4.163477 2.480932
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
HAMIL1: cpu time 567.4365: real time 568.3106
LRDIAG: cpu time 4.2218: real time 4.2263
LRDIIS: cpu time 21.1703: real time 21.1993
--------------------------------------------
LOOP: cpu time 592.8288: real time 593.7362
free energy TOTEN = -2650.55319824 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
HAMIL1: cpu time 558.2233: real time 559.1297
LRDIAG: cpu time 6.2932: real time 6.2957
LRDIIS: cpu time 14.3269: real time 14.3436
--------------------------------------------
LOOP: cpu time 578.8435: real time 579.7690
free energy TOTEN = -1861.22676951 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
HAMIL1: cpu time 566.3098: real time 567.0321
LRDIAG: cpu time 3.5000: real time 3.5019
LRDIIS: cpu time 15.3869: real time 15.4090
--------------------------------------------
LOOP: cpu time 585.1967: real time 585.9429
free energy TOTEN = -1865.29741835 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
LRDIAG: cpu time 3.3354: real time 3.3379
LRDIIS: cpu time 15.7539: real time 15.7728
--------------------------------------------
LOOP: cpu time 19.0894: real time 19.1107
free energy TOTEN = -1865.51807945 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
LRDIAG: cpu time 4.3048: real time 4.3068
LRDIIS: cpu time 16.2413: real time 16.2598
--------------------------------------------
LOOP: cpu time 20.5461: real time 20.5666
free energy TOTEN = -1865.53297221 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
LRDIAG: cpu time 4.0193: real time 4.0214
LRDIIS: cpu time 16.4132: real time 16.4346
--------------------------------------------
LOOP: cpu time 20.4325: real time 20.4560
free energy TOTEN = -1865.53404706 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
LRDIAG: cpu time 3.2504: real time 3.2524
LRDIIS: cpu time 17.6940: real time 17.7182
--------------------------------------------
LOOP: cpu time 20.9443: real time 20.9706
free energy TOTEN = -1865.53397645 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
LRDIAG: cpu time 4.1617: real time 4.1650
LRDIIS: cpu time 19.0555: real time 19.0789
--------------------------------------------
LOOP: cpu time 23.2175: real time 23.2442
free energy TOTEN = -1865.53182454 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
LRDIAG: cpu time 4.1550: real time 4.1554
LRDIIS: cpu time 19.4991: real time 19.5239
--------------------------------------------
LOOP: cpu time 23.6539: real time 23.6793
free energy TOTEN = -1865.53326150 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
LRDIAG: cpu time 3.3328: real time 3.3358
LRDIIS: cpu time 19.8073: real time 19.8319
--------------------------------------------
LOOP: cpu time 23.1401: real time 23.1676
free energy TOTEN = -1865.53245452 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
HAMIL1: cpu time 573.0173: real time 573.6912
LRDIAG: cpu time 5.6271: real time 5.6296
LRDIIS: cpu time 22.4694: real time 22.4901
--------------------------------------------
LOOP: cpu time 601.1139: real time 601.8111
free energy TOTEN = -2642.94435697 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
HAMIL1: cpu time 568.5142: real time 569.2690
LRDIAG: cpu time 5.1709: real time 5.1751
LRDIIS: cpu time 14.3544: real time 14.3757
--------------------------------------------
LOOP: cpu time 588.0396: real time 588.8198
free energy TOTEN = -1861.04918552 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
HAMIL1: cpu time 572.4121: real time 573.2166
LRDIAG: cpu time 3.1821: real time 3.1833
LRDIIS: cpu time 14.2181: real time 14.2343
--------------------------------------------
LOOP: cpu time 589.8123: real time 590.6343
free energy TOTEN = -1864.99580854 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
LRDIAG: cpu time 3.4560: real time 3.4567
LRDIIS: cpu time 15.9522: real time 15.9686
--------------------------------------------
LOOP: cpu time 19.4082: real time 19.4252
free energy TOTEN = -1865.19270637 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
LRDIAG: cpu time 3.3553: real time 3.3594
LRDIIS: cpu time 15.6449: real time 15.6630
--------------------------------------------
LOOP: cpu time 19.0003: real time 19.0225
free energy TOTEN = -1865.20827247 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
LRDIAG: cpu time 3.2414: real time 3.2443
LRDIIS: cpu time 16.3474: real time 16.3719
--------------------------------------------
LOOP: cpu time 19.5889: real time 19.6162
free energy TOTEN = -1865.21284062 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
LRDIAG: cpu time 3.9629: real time 3.9636
LRDIIS: cpu time 16.8744: real time 16.8965
--------------------------------------------
LOOP: cpu time 20.8372: real time 20.8600
free energy TOTEN = -1865.21312194 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
LRDIAG: cpu time 3.2952: real time 3.2981
LRDIIS: cpu time 18.4933: real time 18.5197
--------------------------------------------
LOOP: cpu time 21.7885: real time 21.8178
free energy TOTEN = -1865.21362049 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
LRDIAG: cpu time 3.1498: real time 3.1513
LRDIIS: cpu time 18.2547: real time 18.2841
--------------------------------------------
LOOP: cpu time 21.4045: real time 21.4355
free energy TOTEN = -1865.21361031 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
HAMIL1: cpu time 577.6165: real time 578.2810
LRDIAG: cpu time 6.1638: real time 6.1642
LRDIIS: cpu time 22.9564: real time 22.9705
--------------------------------------------
LOOP: cpu time 606.7368: real time 607.4160
free energy TOTEN = -2801.89497576 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
HAMIL1: cpu time 579.5024: real time 580.1812
LRDIAG: cpu time 6.0392: real time 6.0403
LRDIIS: cpu time 13.8977: real time 13.9053
--------------------------------------------
LOOP: cpu time 599.4392: real time 600.1268
free energy TOTEN = -1867.22544053 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
HAMIL1: cpu time 571.6494: real time 572.4699
LRDIAG: cpu time 4.0052: real time 4.0109
LRDIIS: cpu time 14.9606: real time 14.9845
--------------------------------------------
LOOP: cpu time 590.6153: real time 591.4653
free energy TOTEN = -1870.83803420 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
LRDIAG: cpu time 3.3446: real time 3.3473
LRDIIS: cpu time 15.4165: real time 15.4406
--------------------------------------------
LOOP: cpu time 18.7612: real time 18.7880
free energy TOTEN = -1870.81819969 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
LRDIAG: cpu time 3.3473: real time 3.3507
LRDIIS: cpu time 15.5046: real time 15.5304
--------------------------------------------
LOOP: cpu time 18.8519: real time 18.8812
free energy TOTEN = -1870.84493712 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
LRDIAG: cpu time 3.3972: real time 3.4007
LRDIIS: cpu time 16.3236: real time 16.3535
--------------------------------------------
LOOP: cpu time 19.7207: real time 19.7541
free energy TOTEN = -1870.89698639 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
LRDIAG: cpu time 3.4120: real time 3.4145
LRDIIS: cpu time 17.4361: real time 17.4695
--------------------------------------------
LOOP: cpu time 20.8483: real time 20.8842
free energy TOTEN = -1870.88602761 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
LRDIAG: cpu time 3.3231: real time 3.3266
LRDIIS: cpu time 18.4989: real time 18.5304
--------------------------------------------
LOOP: cpu time 21.8220: real time 21.8569
free energy TOTEN = -1870.90059292 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
LRDIAG: cpu time 3.2824: real time 3.2865
LRDIIS: cpu time 19.2108: real time 19.2455
--------------------------------------------
LOOP: cpu time 22.4932: real time 22.5320
free energy TOTEN = -1870.88845353 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 3.7842: real time 3.7923
HAMIL1: cpu time 6.5160: real time 6.5299
LRDIAG: cpu time 3.6416: real time 3.6457
LRDIIS: cpu time 15.8248: real time 15.8534
LRDIAG: cpu time 4.6905: real time 4.6948
--------------------------------------------
LOOP: cpu time 34.4574: real time 34.5165
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 = -22.50330934
---------------------------------------------------
free energy TOTEN = -22.50330934 eV
energy without entropy = -22.50330934
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 4.2161: real time 4.2232
HAMIL1: cpu time 6.4936: real time 6.5050
LRDIAG: cpu time 3.6229: real time 3.6256
LRDIIS: cpu time 14.1493: real time 14.1701
LRDIAG: cpu time 4.6767: real time 4.6799
--------------------------------------------
LOOP: cpu time 33.1586: real time 33.2040
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 = -23.10359167
---------------------------------------------------
free energy TOTEN = -23.10359167 eV
energy without entropy = -23.10359167
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 5.1734: real time 5.1817
HAMIL1: cpu time 6.9514: real time 6.9697
LRDIAG: cpu time 4.6538: real time 4.6613
LRDIIS: cpu time 14.8630: real time 14.8906
LRDIAG: cpu time 3.5448: real time 3.5470
--------------------------------------------
LOOP: cpu time 35.1867: real time 35.2507
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 = -23.11297030
---------------------------------------------------
free energy TOTEN = -23.11297030 eV
energy without entropy = -23.11297030
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 4.2330: real time 4.2395
HAMIL1: cpu time 7.6977: real time 7.7074
LRDIAG: cpu time 4.8018: real time 4.8058
LRDIIS: cpu time 14.7060: real time 14.7289
LRDIAG: cpu time 3.3178: real time 3.3200
--------------------------------------------
LOOP: cpu time 34.7566: real time 34.8020
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 = -23.11337608
---------------------------------------------------
free energy TOTEN = -23.11337608 eV
energy without entropy = -23.11337608
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 4.1376: real time 4.1444
HAMIL1: cpu time 5.7107: real time 5.7202
LRDIAG: cpu time 3.1895: real time 3.1934
LRDIIS: cpu time 15.1482: real time 15.1748
LRDIAG: cpu time 3.7124: real time 3.7148
--------------------------------------------
LOOP: cpu time 31.8987: real time 31.9479
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 = -23.11340253
---------------------------------------------------
free energy TOTEN = -23.11340253 eV
energy without entropy = -23.11340253
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 4.4337: real time 4.4395
HAMIL1: cpu time 6.4464: real time 6.4569
LRDIAG: cpu time 3.5686: real time 3.5714
LRDIIS: cpu time 15.5191: real time 15.5409
LRDIAG: cpu time 3.2979: real time 3.2998
--------------------------------------------
LOOP: cpu time 33.2658: real time 33.3087
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 = -23.11340444
---------------------------------------------------
free energy TOTEN = -23.11340444 eV
energy without entropy = -23.11340444
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 4.4785: real time 4.4830
HAMIL1: cpu time 6.7986: real time 6.8123
LRDIAG: cpu time 5.1066: real time 5.1131
LRDIIS: cpu time 16.3938: real time 16.4208
LRDIAG: cpu time 3.2448: real time 3.2476
--------------------------------------------
LOOP: cpu time 36.0224: real time 36.0768
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 = -23.11340499
---------------------------------------------------
free energy TOTEN = -23.11340499 eV
energy without entropy = -23.11340499
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 4.7100: real time 4.7166
HAMIL1: cpu time 7.0174: real time 7.0297
LRDIAG: cpu time 3.9865: real time 3.9906
LRDIIS: cpu time 16.8889: real time 16.9148
LRDIAG: cpu time 2.7551: real time 2.7568
--------------------------------------------
LOOP: cpu time 35.3582: real time 35.4087
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 = -23.11340511
---------------------------------------------------
free energy TOTEN = -23.11340511 eV
energy without entropy = -23.11340511
----------------------------------------- Iteration 1( 9) ---------------------------------------
POT+DIJ: cpu time 4.6778: real time 4.6845
HAMIL1: cpu time 7.0503: real time 7.0607
LRDIAG: cpu time 4.0744: real time 4.0773
LRDIIS: cpu time 17.3719: real time 17.3964
LRDIAG: cpu time 3.6792: real time 3.6819
--------------------------------------------
LOOP: cpu time 36.8539: real time 36.9012
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 = -23.11340521
---------------------------------------------------
free energy TOTEN = -23.11340521 eV
energy without entropy = -23.11340521
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 46.226 0.035 -0.000
dielectric tensor component 1 : 7.262 0.005 -0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 4.5666: real time 4.5730
HAMIL1: cpu time 7.0357: real time 7.0464
LRDIAG: cpu time 4.0537: real time 4.0567
LRDIIS: cpu time 17.1968: real time 17.2166
LRDIAG: cpu time 5.9263: real time 5.9288
--------------------------------------------
LOOP: cpu time 38.7795: real time 38.8218
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 = -22.47506027
---------------------------------------------------
free energy TOTEN = -22.47506027 eV
energy without entropy = -22.47506027
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 4.6203: real time 4.6249
HAMIL1: cpu time 7.0543: real time 7.0622
LRDIAG: cpu time 4.0462: real time 4.0489
LRDIIS: cpu time 15.3493: real time 15.3683
LRDIAG: cpu time 5.6289: real time 5.6334
--------------------------------------------
LOOP: cpu time 36.6992: real time 36.7380
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 = -23.06364702
---------------------------------------------------
free energy TOTEN = -23.06364702 eV
energy without entropy = -23.06364702
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 4.5146: real time 4.5209
HAMIL1: cpu time 6.0413: real time 6.0496
LRDIAG: cpu time 4.0367: real time 4.0395
LRDIIS: cpu time 15.0350: real time 15.0563
LRDIAG: cpu time 3.6651: real time 3.6679
--------------------------------------------
LOOP: cpu time 33.2929: real time 33.3344
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 = -23.07285242
---------------------------------------------------
free energy TOTEN = -23.07285242 eV
energy without entropy = -23.07285242
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 4.0882: real time 4.0928
HAMIL1: cpu time 6.9604: real time 6.9703
LRDIAG: cpu time 3.9617: real time 3.9630
LRDIIS: cpu time 15.2625: real time 15.2800
LRDIAG: cpu time 3.2407: real time 3.2423
--------------------------------------------
LOOP: cpu time 33.5136: real time 33.5485
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 = -23.07325465
---------------------------------------------------
free energy TOTEN = -23.07325465 eV
energy without entropy = -23.07325465
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 4.5503: real time 4.5569
HAMIL1: cpu time 7.0496: real time 7.0606
LRDIAG: cpu time 4.0125: real time 4.0152
LRDIIS: cpu time 16.6222: real time 16.6424
LRDIAG: cpu time 4.2886: real time 4.2930
--------------------------------------------
LOOP: cpu time 36.5236: real time 36.5684
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 = -23.07328257
---------------------------------------------------
free energy TOTEN = -23.07328257 eV
energy without entropy = -23.07328257
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 5.3900: real time 5.3959
HAMIL1: cpu time 7.0741: real time 7.0839
LRDIAG: cpu time 3.9772: real time 3.9788
LRDIIS: cpu time 16.1434: real time 16.1618
LRDIAG: cpu time 3.4338: real time 3.4357
--------------------------------------------
LOOP: cpu time 36.0188: real time 36.0565
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 = -23.07328441
---------------------------------------------------
free energy TOTEN = -23.07328441 eV
energy without entropy = -23.07328441
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 4.5892: real time 4.5954
HAMIL1: cpu time 7.0261: real time 7.0373
LRDIAG: cpu time 4.0255: real time 4.0286
LRDIIS: cpu time 16.7385: real time 16.7607
LRDIAG: cpu time 2.9108: real time 2.9124
--------------------------------------------
LOOP: cpu time 35.2902: real time 35.3346
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 = -23.07328467
---------------------------------------------------
free energy TOTEN = -23.07328467 eV
energy without entropy = -23.07328467
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 4.5265: real time 4.5329
HAMIL1: cpu time 7.0077: real time 7.0188
LRDIAG: cpu time 3.9653: real time 3.9674
LRDIIS: cpu time 16.6483: real time 16.6702
LRDIAG: cpu time 3.3583: real time 3.3598
--------------------------------------------
LOOP: cpu time 35.5063: real time 35.5493
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 = -23.07328513
---------------------------------------------------
free energy TOTEN = -23.07328513 eV
energy without entropy = -23.07328513
----------------------------------------- Iteration 2( 9) ---------------------------------------
POT+DIJ: cpu time 4.5561: real time 4.5620
HAMIL1: cpu time 7.0264: real time 7.0368
LRDIAG: cpu time 3.9978: real time 4.0011
LRDIIS: cpu time 17.3371: real time 17.3572
LRDIAG: cpu time 4.0284: real time 4.0319
--------------------------------------------
LOOP: cpu time 36.9460: real time 36.9891
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 = -23.07328522
---------------------------------------------------
free energy TOTEN = -23.07328522 eV
energy without entropy = -23.07328522
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.035 46.146 -0.000
dielectric tensor component 2 : 0.005 7.251 -0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 4.5871: real time 4.5932
HAMIL1: cpu time 7.0756: real time 7.0849
LRDIAG: cpu time 4.0690: real time 4.0729
LRDIIS: cpu time 16.9439: real time 16.9714
LRDIAG: cpu time 5.2477: real time 5.2552
--------------------------------------------
LOOP: cpu time 37.9237: real time 37.9779
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 = -23.41640849
---------------------------------------------------
free energy TOTEN = -23.41640849 eV
energy without entropy = -23.41640849
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 4.6231: real time 4.6322
HAMIL1: cpu time 7.1660: real time 7.1805
LRDIAG: cpu time 4.4423: real time 4.4463
LRDIIS: cpu time 15.1224: real time 15.1483
LRDIAG: cpu time 5.0760: real time 5.0796
--------------------------------------------
LOOP: cpu time 36.4301: real time 36.4872
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 = -24.13834015
---------------------------------------------------
free energy TOTEN = -24.13834015 eV
energy without entropy = -24.13834015
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 4.5461: real time 4.5533
HAMIL1: cpu time 6.8758: real time 6.8865
LRDIAG: cpu time 3.9868: real time 3.9893
LRDIIS: cpu time 15.0172: real time 15.0484
LRDIAG: cpu time 3.7028: real time 3.7047
--------------------------------------------
LOOP: cpu time 34.1289: real time 34.1825
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 = -24.14935323
---------------------------------------------------
free energy TOTEN = -24.14935323 eV
energy without entropy = -24.14935323
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 4.0981: real time 4.1014
HAMIL1: cpu time 6.9878: real time 7.0001
LRDIAG: cpu time 4.5553: real time 4.5589
LRDIIS: cpu time 15.2557: real time 15.2864
LRDIAG: cpu time 4.2280: real time 4.2336
--------------------------------------------
LOOP: cpu time 35.1253: real time 35.1808
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 = -24.14976548
---------------------------------------------------
free energy TOTEN = -24.14976548 eV
energy without entropy = -24.14976548
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 5.5704: real time 5.5803
HAMIL1: cpu time 6.9154: real time 6.9285
LRDIAG: cpu time 3.9084: real time 3.9132
LRDIIS: cpu time 15.3668: real time 15.4023
LRDIAG: cpu time 3.5169: real time 3.5186
--------------------------------------------
LOOP: cpu time 35.2781: real time 35.3433
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 = -24.14979296
---------------------------------------------------
free energy TOTEN = -24.14979296 eV
energy without entropy = -24.14979296
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 3.9279: real time 3.9323
HAMIL1: cpu time 6.3273: real time 6.3376
LRDIAG: cpu time 3.9621: real time 3.9656
LRDIIS: cpu time 15.8675: real time 15.9081
LRDIAG: cpu time 3.7047: real time 3.7081
--------------------------------------------
LOOP: cpu time 33.7898: real time 33.8520
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 = -24.14979447
---------------------------------------------------
free energy TOTEN = -24.14979447 eV
energy without entropy = -24.14979447
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 4.8515: real time 4.8578
HAMIL1: cpu time 6.4169: real time 6.4280
LRDIAG: cpu time 3.3745: real time 3.3780
LRDIIS: cpu time 15.8684: real time 15.9042
LRDIAG: cpu time 3.2885: real time 3.2903
--------------------------------------------
LOOP: cpu time 33.7999: real time 33.8586
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 = -24.14979496
---------------------------------------------------
free energy TOTEN = -24.14979496 eV
energy without entropy = -24.14979496
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 3.8065: real time 3.8121
HAMIL1: cpu time 6.6579: real time 6.6660
LRDIAG: cpu time 4.7552: real time 4.7624
LRDIIS: cpu time 17.1342: real time 17.1701
LRDIAG: cpu time 3.4975: real time 3.5011
--------------------------------------------
LOOP: cpu time 35.8515: real time 35.9118
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 = -24.14979545
---------------------------------------------------
free energy TOTEN = -24.14979545 eV
energy without entropy = -24.14979545
----------------------------------------- Iteration 3( 9) ---------------------------------------
POT+DIJ: cpu time 4.5978: real time 4.6068
HAMIL1: cpu time 6.8699: real time 6.8832
LRDIAG: cpu time 3.9143: real time 3.9188
LRDIIS: cpu time 16.8517: real time 16.8802
LRDIAG: cpu time 3.6480: real time 3.6511
--------------------------------------------
LOOP: cpu time 35.8820: real time 35.9405
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 = -24.14979564
---------------------------------------------------
free energy TOTEN = -24.14979564 eV
energy without entropy = -24.14979564
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.000 -0.000 48.299
dielectric tensor component 3 : 0.000 -0.000 7.542
--------------------------------------------------------------------------------------------------------
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
------------------------------------------------------
7.261664 0.004711 0.000001
0.004699 7.250849 -0.000046
-0.000004 -0.000030 7.542470
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
POT+DIJ: cpu time 4.4926: real time 4.5026
HAMIL1: cpu time 6.9759: real time 6.9931
LRDIAG: cpu time 4.0021: real time 4.0067
LRDIIS: cpu time 16.3850: real time 16.4186
LRDIAG: cpu time 5.0615: real time 5.0677
--------------------------------------------
LOOP: cpu time 36.9174: real time 36.9891
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 = -22.50330934
---------------------------------------------------
free energy TOTEN = -22.50330934 eV
energy without entropy = -22.50330934
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 3.7852: real time 3.7944
HAMIL1: cpu time 7.1160: real time 7.1323
LRDIAG: cpu time 4.1862: real time 4.1922
LRDIIS: cpu time 15.1758: real time 15.2115
LRDIAG: cpu time 5.5792: real time 5.5883
MIXING: cpu time 0.0752: real time 0.0754
--------------------------------------------
LOOP: cpu time 39.6325: real time 39.7163
Broyden mixing:
rms(total) = 0.69691E+00 rms(broyden)= 0.69679E+00
rms(prec ) = 0.82174E+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 = -23.10359167
---------------------------------------------------
free energy TOTEN = -23.10359167 eV
energy without entropy = -23.10359167
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 4.9104: real time 4.9186
HAMIL1: cpu time 6.1421: real time 6.1573
LRDIAG: cpu time 4.4726: real time 4.4806
LRDIIS: cpu time 15.7191: real time 15.7609
LRDIAG: cpu time 4.1092: real time 4.1181
MIXING: cpu time 0.0716: real time 0.0718
--------------------------------------------
LOOP: cpu time 38.9814: real time 39.0714
Broyden mixing:
rms(total) = 0.41132E+00 rms(broyden)= 0.41131E+00
rms(prec ) = 0.47858E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3510
2.3510
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.44022955
-V(xc)+E(xc) XCENC = 0.25304455
PAW double counting = 1.97647778 -1.97432865
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.26441957
---------------------------------------------------
free energy TOTEN = -22.44945543 eV
energy without entropy = -22.44945543
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 4.6926: real time 4.7026
HAMIL1: cpu time 7.1596: real time 7.1816
LRDIAG: cpu time 4.2066: real time 4.2153
LRDIIS: cpu time 15.5846: real time 15.6290
LRDIAG: cpu time 4.0978: real time 4.1050
MIXING: cpu time 0.0763: real time 0.0763
--------------------------------------------
LOOP: cpu time 39.5085: real time 39.6049
Broyden mixing:
rms(total) = 0.64996E-01 rms(broyden)= 0.64994E-01
rms(prec ) = 0.73805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1740
1.9568 2.3912
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.32533354
-V(xc)+E(xc) XCENC = 1.41342705
PAW double counting = 10.59656925 -10.58333192
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.45909321
---------------------------------------------------
free energy TOTEN = -22.35776238 eV
energy without entropy = -22.35776238
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 5.0537: real time 5.0604
HAMIL1: cpu time 7.4834: real time 7.5022
LRDIAG: cpu time 4.3732: real time 4.3820
LRDIIS: cpu time 14.9393: real time 14.9784
LRDIAG: cpu time 3.8069: real time 3.8133
MIXING: cpu time 0.0759: real time 0.0762
--------------------------------------------
LOOP: cpu time 39.1460: real time 39.2325
Broyden mixing:
rms(total) = 0.98881E-02 rms(broyden)= 0.98872E-02
rms(prec ) = 0.10952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0062
1.4417 2.4623 2.1145
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41030655
-V(xc)+E(xc) XCENC = 1.54695044
PAW double counting = 10.65941419 -10.64401796
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54545902
---------------------------------------------------
free energy TOTEN = -22.39341890 eV
energy without entropy = -22.39341890
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 4.7910: real time 4.8013
HAMIL1: cpu time 7.3008: real time 7.3171
LRDIAG: cpu time 4.4913: real time 4.4978
LRDIIS: cpu time 16.3529: real time 16.3945
LRDIAG: cpu time 4.0820: real time 4.0887
MIXING: cpu time 0.0924: real time 0.0927
--------------------------------------------
LOOP: cpu time 39.8884: real time 39.9743
Broyden mixing:
rms(total) = 0.36144E-02 rms(broyden)= 0.36140E-02
rms(prec ) = 0.38964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8765
1.0086 2.4298 2.4298 1.6377
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42256600
-V(xc)+E(xc) XCENC = 1.56438667
PAW double counting = 10.43974762 -10.42431148
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55705587
---------------------------------------------------
free energy TOTEN = -22.39979905 eV
energy without entropy = -22.39979905
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 4.9800: real time 4.9884
HAMIL1: cpu time 7.5708: real time 7.5921
LRDIAG: cpu time 4.1814: real time 4.1887
LRDIIS: cpu time 16.0279: real time 16.0738
LRDIAG: cpu time 2.7326: real time 2.7374
MIXING: cpu time 0.0823: real time 0.0824
--------------------------------------------
LOOP: cpu time 39.2411: real time 39.3376
Broyden mixing:
rms(total) = 0.13934E-02 rms(broyden)= 0.13933E-02
rms(prec ) = 0.15800E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8994
2.7999 2.4238 1.9708 0.9640 1.3385
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42475669
-V(xc)+E(xc) XCENC = 1.56824006
PAW double counting = 10.31869243 -10.30331156
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.56070213
---------------------------------------------------
free energy TOTEN = -22.40183789 eV
energy without entropy = -22.40183789
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 5.0767: real time 5.0873
HAMIL1: cpu time 7.6481: real time 7.6705
LRDIAG: cpu time 4.4560: real time 4.4654
LRDIIS: cpu time 16.7456: real time 16.7905
LRDIAG: cpu time 4.1686: real time 4.1746
MIXING: cpu time 0.0684: real time 0.0684
--------------------------------------------
LOOP: cpu time 41.9364: real time 42.0362
Broyden mixing:
rms(total) = 0.14380E-03 rms(broyden)= 0.14372E-03
rms(prec ) = 0.16482E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7587
2.8546 2.4429 1.9558 1.3578 0.9707 0.9707
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42898428
-V(xc)+E(xc) XCENC = 1.57163450
PAW double counting = 10.26562112 -10.25026998
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.56104495
---------------------------------------------------
free energy TOTEN = -22.40304360 eV
energy without entropy = -22.40304360
----------------------------------------- Iteration 1( 9) ---------------------------------------
POT+DIJ: cpu time 4.9673: real time 4.9763
HAMIL1: cpu time 7.2200: real time 7.2352
LRDIAG: cpu time 4.1844: real time 4.1916
LRDIIS: cpu time 16.9704: real time 17.0034
LRDIAG: cpu time 4.0741: real time 4.0794
MIXING: cpu time 0.0649: real time 0.0650
--------------------------------------------
LOOP: cpu time 41.1873: real time 41.2624
Broyden mixing:
rms(total) = 0.82420E-04 rms(broyden)= 0.82409E-04
rms(prec ) = 0.89434E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8100
2.8357 2.3709 2.2190 1.8333 0.9543 1.3423 1.1148
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42876321
-V(xc)+E(xc) XCENC = 1.57163178
PAW double counting = 10.26243047 -10.24707859
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.56132471
---------------------------------------------------
free energy TOTEN = -22.40310426 eV
energy without entropy = -22.40310426
----------------------------------------- Iteration 1( 10) ---------------------------------------
POT+DIJ: cpu time 5.0009: real time 5.0074
HAMIL1: cpu time 7.5648: real time 7.5761
LRDIAG: cpu time 3.0466: real time 3.0498
LRDIIS: cpu time 18.0575: real time 18.1013
LRDIAG: cpu time 3.8172: real time 3.8234
MIXING: cpu time 0.0603: real time 0.0604
--------------------------------------------
LOOP: cpu time 40.9699: real time 41.0470
Broyden mixing:
rms(total) = 0.28083E-04 rms(broyden)= 0.28080E-04
rms(prec ) = 0.34125E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7797
2.8962 2.5593 2.3876 1.9823 1.1805 1.1805 1.0097 1.0416
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42884437
-V(xc)+E(xc) XCENC = 1.57167591
PAW double counting = 10.26538876 -10.25003290
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.56130177
---------------------------------------------------
free energy TOTEN = -22.40311437 eV
energy without entropy = -22.40311437
----------------------------------------- Iteration 1( 11) ---------------------------------------
POT+DIJ: cpu time 4.2389: real time 4.2496
HAMIL1: cpu time 7.2126: real time 7.2255
LRDIAG: cpu time 4.4879: real time 4.4920
LRDIIS: cpu time 19.0028: real time 19.0377
LRDIAG: cpu time 2.8633: real time 2.8659
MIXING: cpu time 0.0589: real time 0.0592
--------------------------------------------
LOOP: cpu time 41.5276: real time 41.5971
Broyden mixing:
rms(total) = 0.10151E-04 rms(broyden)= 0.10147E-04
rms(prec ) = 0.12260E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7410
2.9028 2.6444 2.4257 1.9582 1.5028 1.1767 1.1767 0.9407 0.9407
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42876736
-V(xc)+E(xc) XCENC = 1.57165911
PAW double counting = 10.26520649 -10.24985019
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.56137096
---------------------------------------------------
free energy TOTEN = -22.40312291 eV
energy without entropy = -22.40312291
----------------------------------------- Iteration 1( 12) ---------------------------------------
POT+DIJ: cpu time 5.0616: real time 5.0729
HAMIL1: cpu time 7.4960: real time 7.5124
LRDIAG: cpu time 4.1536: real time 4.1600
LRDIIS: cpu time 19.6624: real time 19.7070
LRDIAG: cpu time 4.0929: real time 4.0953
MIXING: cpu time 0.0881: real time 0.0882
--------------------------------------------
LOOP: cpu time 44.2180: real time 44.3023
Broyden mixing:
rms(total) = 0.35990E-05 rms(broyden)= 0.35976E-05
rms(prec ) = 0.42550E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7141
2.9108 2.6540 2.4275 2.0878 1.9077 1.2951 1.1000 0.9660 0.8959 0.8959
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42878275
-V(xc)+E(xc) XCENC = 1.57166348
PAW double counting = 10.26538817 -10.25003193
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.56136011
---------------------------------------------------
free energy TOTEN = -22.40312314 eV
energy without entropy = -22.40312314
----------------------------------------- Iteration 1( 13) ---------------------------------------
POT+DIJ: cpu time 5.0215: real time 5.0282
HAMIL1: cpu time 7.5946: real time 7.6054
LRDIAG: cpu time 4.4636: real time 4.4683
LRDIIS: cpu time 19.6574: real time 19.6993
LRDIAG: cpu time 3.8025: real time 3.8056
MIXING: cpu time 0.0893: real time 0.0894
--------------------------------------------
LOOP: cpu time 44.0116: real time 44.0812
Broyden mixing:
rms(total) = 0.18878E-05 rms(broyden)= 0.18869E-05
rms(prec ) = 0.23741E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6692
2.9401 2.6786 2.4228 2.1742 1.9174 1.2172 1.2172 0.9667 1.0409 1.0409
0.7451
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42878278
-V(xc)+E(xc) XCENC = 1.57166422
PAW double counting = 10.26547470 -10.25011845
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.56136107
---------------------------------------------------
free energy TOTEN = -22.40312339 eV
energy without entropy = -22.40312339
----------------------------------------- Iteration 1( 14) ---------------------------------------
POT+DIJ: cpu time 4.8056: real time 4.8141
HAMIL1: cpu time 7.7088: real time 7.7183
LRDIAG: cpu time 4.9823: real time 4.9851
LRDIIS: cpu time 20.1711: real time 20.2046
LRDIAG: cpu time 3.6413: real time 3.6458
MIXING: cpu time 0.0362: real time 0.0363
--------------------------------------------
LOOP: cpu time 45.0914: real time 45.1550
Broyden mixing:
rms(total) = 0.50350E-06 rms(broyden)= 0.50276E-06
rms(prec ) = 0.57732E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6358
2.9340 2.6948 2.3920 2.2515 1.9285 1.5032 1.2252 1.1019 1.1019 0.9634
0.8516 0.6809
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42878384
-V(xc)+E(xc) XCENC = 1.57166466
PAW double counting = 10.26548586 -10.25012964
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.56136057
---------------------------------------------------
free energy TOTEN = -22.40312352 eV
energy without entropy = -22.40312352
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 44.407 0.018 -0.000
dielectric tensor component 1 : 7.015 0.002 -0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0234: real time 0.0236
FORNL : cpu time 5.8189: real time 5.8195
STRESS: cpu time 13.9625: real time 13.9855
FORCOR: cpu time 0.0343: real time 0.0343
OFIELD: cpu time 0.0031: real time 0.0031
FORLOC: cpu time 0.0284: real time 0.0284
FORNL : cpu time 5.8692: real time 5.8687
STRESS: cpu time 14.3853: real time 14.4076
FORCOR: cpu time 0.0367: real time 0.0368
OFIELD: cpu time 0.0150: real time 0.0151
FORNLD: cpu time 864.7858: real time 866.0657
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
-0.00102 0.00024 48.66952 ( -0.00003 0.00000 1.91172)
0.00027 0.00061 -0.23461 ( 0.00000 -0.00002 -0.00678)
48.66947 -0.23458 0.00063 ( 1.91172 -0.00678 -0.00002)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.00001 0.00000 0.58372
0.00000 0.00001 -0.00281
0.58372 -0.00281 0.00001
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.53664 0.89144 2.52649 2.67332 0.00622 0.00006 ( 0.21285 4.00000)
1.55141 4.45721 7.58139 2.67331 0.00625 -0.00011 ( 0.21285 4.00000)
0.00711 0.00000 10.10826 2.68183 -0.00424 -0.01597 ( 0.21280 4.00000)
12.34509 0.00000 5.05336 2.68171 -0.00425 0.01593 ( 0.21280 4.00000)
12.34481 3.56576 2.52649 2.67337 0.00625 0.00011 ( 0.21285 4.00000)
0.00739 1.78289 7.58139 2.67331 0.00626 -0.00009 ( 0.21285 4.00000)
1.55113 2.67433 10.10826 2.68179 -0.00418 -0.01592 ( 0.21280 4.00000)
1.53692 2.67433 5.05336 2.68192 -0.00423 0.01596 ( 0.21280 4.00000)
1.53664 6.24009 2.52649 2.67331 0.00631 0.00011 ( 0.21285 4.00000)
1.55141 9.80586 7.58139 2.67332 0.00624 -0.00010 ( 0.21285 4.00000)
0.00711 5.34865 10.10826 2.68180 -0.00423 -0.01588 ( 0.21280 4.00000)
12.34509 5.34865 5.05336 2.68191 -0.00423 0.01595 ( 0.21280 4.00000)
12.34481 8.91441 2.52649 2.67329 0.00624 0.00015 ( 0.21285 4.00000)
0.00739 7.13154 7.58139 2.67329 0.00626 -0.00009 ( 0.21285 4.00000)
1.55113 8.02298 10.10826 2.68181 -0.00421 -0.01596 ( 0.21280 4.00000)
1.53692 8.02298 5.05336 2.68172 -0.00425 0.01590 ( 0.21280 4.00000)
4.62469 0.89144 2.52649 2.67327 0.00623 0.00017 ( 0.21285 4.00000)
4.63946 4.45721 7.58139 2.67333 0.00625 -0.00013 ( 0.21285 4.00000)
3.09515 0.00000 10.10826 2.68180 -0.00421 -0.01588 ( 0.21280 4.00000)
3.08095 0.00000 5.05336 2.68190 -0.00423 0.01597 ( 0.21280 4.00000)
3.08066 3.56576 2.52649 2.67332 0.00626 0.00016 ( 0.21285 4.00000)
3.09544 1.78289 7.58139 2.67326 0.00622 -0.00010 ( 0.21285 4.00000)
4.63918 2.67433 10.10826 2.68178 -0.00428 -0.01598 ( 0.21280 4.00000)
4.62497 2.67433 5.05336 2.68171 -0.00421 0.01592 ( 0.21280 4.00000)
4.62469 6.24009 2.52649 2.67331 0.00623 0.00009 ( 0.21285 4.00000)
4.63946 9.80586 7.58139 2.67324 0.00626 -0.00012 ( 0.21285 4.00000)
3.09515 5.34865 10.10826 2.68179 -0.00426 -0.01591 ( 0.21280 4.00000)
3.08095 5.34865 5.05336 2.68172 -0.00424 0.01593 ( 0.21280 4.00000)
3.08066 8.91441 2.52649 2.67330 0.00625 0.00004 ( 0.21285 4.00000)
3.09544 7.13154 7.58139 2.67334 0.00622 -0.00008 ( 0.21285 4.00000)
4.63918 8.02298 10.10826 2.68182 -0.00418 -0.01590 ( 0.21280 4.00000)
4.62497 8.02298 5.05336 2.68189 -0.00420 0.01596 ( 0.21280 4.00000)
7.71274 0.89144 2.52649 2.67333 0.00618 0.00012 ( 0.21285 4.00000)
7.72751 4.45721 7.58139 2.67327 0.00625 -0.00015 ( 0.21285 4.00000)
6.18320 0.00000 10.10826 2.68180 -0.00426 -0.01598 ( 0.21280 4.00000)
6.16900 0.00000 5.05336 2.68172 -0.00425 0.01591 ( 0.21280 4.00000)
6.16871 3.56576 2.52649 2.67331 0.00623 0.00012 ( 0.21285 4.00000)
6.18349 1.78289 7.58139 2.67329 0.00625 -0.00010 ( 0.21285 4.00000)
7.72723 2.67433 10.10826 2.68181 -0.00421 -0.01595 ( 0.21280 4.00000)
7.71302 2.67433 5.05336 2.68192 -0.00422 0.01594 ( 0.21280 4.00000)
7.71274 6.24009 2.52649 2.67333 0.00624 0.00018 ( 0.21285 4.00000)
7.72751 9.80586 7.58139 2.67336 0.00627 -0.00010 ( 0.21285 4.00000)
6.18320 5.34865 10.10826 2.68179 -0.00423 -0.01588 ( 0.21280 4.00000)
6.16900 5.34865 5.05336 2.68191 -0.00423 0.01595 ( 0.21280 4.00000)
6.16871 8.91441 2.52649 2.67328 0.00629 0.00017 ( 0.21285 4.00000)
6.18349 7.13154 7.58139 2.67325 0.00624 -0.00011 ( 0.21285 4.00000)
7.72723 8.02298 10.10826 2.68183 -0.00422 -0.01601 ( 0.21280 4.00000)
7.71302 8.02298 5.05336 2.68173 -0.00423 0.01588 ( 0.21280 4.00000)
10.80079 0.89144 2.52649 2.67332 0.00625 0.00017 ( 0.21285 4.00000)
10.81556 4.45721 7.58139 2.67332 0.00622 -0.00008 ( 0.21285 4.00000)
9.27125 0.00000 10.10826 2.68179 -0.00421 -0.01589 ( 0.21280 4.00000)
9.25705 0.00000 5.05336 2.68191 -0.00421 0.01598 ( 0.21280 4.00000)
9.25676 3.56576 2.52649 2.67332 0.00628 0.00017 ( 0.21285 4.00000)
9.27154 1.78289 7.58139 2.67325 0.00624 -0.00013 ( 0.21285 4.00000)
10.81528 2.67433 10.10826 2.68183 -0.00426 -0.01599 ( 0.21280 4.00000)
10.80107 2.67433 5.05336 2.68173 -0.00425 0.01593 ( 0.21280 4.00000)
10.80079 6.24009 2.52649 2.67333 0.00626 0.00005 ( 0.21285 4.00000)
10.81556 9.80586 7.58139 2.67322 0.00626 -0.00013 ( 0.21285 4.00000)
9.27125 5.34865 10.10826 2.68181 -0.00425 -0.01593 ( 0.21280 4.00000)
9.25705 5.34865 5.05336 2.68172 -0.00424 0.01589 ( 0.21280 4.00000)
9.25676 8.91441 2.52649 2.67332 0.00623 0.00008 ( 0.21285 4.00000)
9.27154 7.13154 7.58139 2.67334 0.00623 -0.00007 ( 0.21285 4.00000)
10.81528 8.02298 10.10826 2.68183 -0.00418 -0.01590 ( 0.21280 4.00000)
10.80107 8.02298 5.05336 2.68191 -0.00424 0.01595 ( 0.21280 4.00000)
1.56402 0.89144 4.42750 -2.69868 0.00037 -0.00510 ( -0.08975 4.00000)
1.52403 4.45721 9.48240 -2.69876 0.00015 0.00507 ( -0.08975 4.00000)
0.01610 0.00000 1.89353 -2.65348 -0.00227 -0.01031 ( -0.08959 4.00000)
12.33610 0.00000 6.94843 -2.65354 -0.00223 0.01040 ( -0.08959 4.00000)
0.02000 3.56576 4.42750 -2.69868 0.00039 -0.00516 ( -0.08975 4.00000)
12.33220 1.78289 9.48240 -2.69882 0.00031 0.00504 ( -0.08975 4.00000)
1.56012 2.67433 1.89353 -2.65351 -0.00230 -0.01034 ( -0.08959 4.00000)
1.52793 2.67433 6.94843 -2.65345 -0.00236 0.01028 ( -0.08959 4.00000)
1.56402 6.24009 4.42750 -2.69866 0.00014 -0.00502 ( -0.08975 4.00000)
1.52403 9.80586 9.48240 -2.69881 0.00023 0.00510 ( -0.08975 4.00000)
0.01610 5.34865 1.89353 -2.65341 -0.00229 -0.01041 ( -0.08959 4.00000)
12.33610 5.34865 6.94843 -2.65347 -0.00229 0.01030 ( -0.08959 4.00000)
0.02000 8.91441 4.42750 -2.69863 0.00008 -0.00507 ( -0.08975 4.00000)
12.33220 7.13154 9.48240 -2.69878 0.00019 0.00509 ( -0.08975 4.00000)
1.56012 8.02298 1.89353 -2.65335 -0.00229 -0.01029 ( -0.08959 4.00000)
1.52793 8.02298 6.94843 -2.65350 -0.00211 0.01036 ( -0.08959 4.00000)
4.65207 0.89144 4.42750 -2.69868 0.00004 -0.00501 ( -0.08975 4.00000)
4.61208 4.45721 9.48240 -2.69882 0.00026 0.00500 ( -0.08975 4.00000)
3.10414 0.00000 1.89353 -2.65343 -0.00232 -0.01039 ( -0.08959 4.00000)
3.07196 0.00000 6.94843 -2.65344 -0.00227 0.01029 ( -0.08959 4.00000)
3.10805 3.56576 4.42750 -2.69866 0.00010 -0.00503 ( -0.08975 4.00000)
3.06805 1.78289 9.48240 -2.69876 0.00020 0.00510 ( -0.08975 4.00000)
4.64817 2.67433 1.89353 -2.65348 -0.00228 -0.01022 ( -0.08959 4.00000)
4.61598 2.67433 6.94843 -2.65351 -0.00210 0.01039 ( -0.08959 4.00000)
4.65207 6.24009 4.42750 -2.69868 0.00040 -0.00510 ( -0.08975 4.00000)
4.61208 9.80586 9.48240 -2.69876 0.00018 0.00506 ( -0.08975 4.00000)
3.10414 5.34865 1.89353 -2.65341 -0.00225 -0.01027 ( -0.08959 4.00000)
3.07196 5.34865 6.94843 -2.65354 -0.00220 0.01038 ( -0.08959 4.00000)
3.10805 8.91441 4.42750 -2.69870 0.00037 -0.00513 ( -0.08975 4.00000)
3.06805 7.13154 9.48240 -2.69882 0.00027 0.00507 ( -0.08975 4.00000)
4.64817 8.02298 1.89353 -2.65342 -0.00226 -0.01039 ( -0.08959 4.00000)
4.61598 8.02298 6.94843 -2.65349 -0.00233 0.01026 ( -0.08959 4.00000)
7.74012 0.89144 4.42750 -2.69867 0.00037 -0.00511 ( -0.08975 4.00000)
7.70013 4.45721 9.48240 -2.69878 0.00017 0.00507 ( -0.08975 4.00000)
6.19219 0.00000 1.89353 -2.65341 -0.00226 -0.01033 ( -0.08959 4.00000)
6.16001 0.00000 6.94843 -2.65355 -0.00216 0.01039 ( -0.08959 4.00000)
6.19610 3.56576 4.42750 -2.69868 0.00037 -0.00515 ( -0.08975 4.00000)
6.15610 1.78289 9.48240 -2.69878 0.00026 0.00501 ( -0.08975 4.00000)
7.73622 2.67433 1.89353 -2.65347 -0.00223 -0.01027 ( -0.08959 4.00000)
7.70403 2.67433 6.94843 -2.65344 -0.00231 0.01027 ( -0.08959 4.00000)
7.74012 6.24009 4.42750 -2.69864 0.00011 -0.00503 ( -0.08975 4.00000)
7.70013 9.80586 9.48240 -2.69880 0.00024 0.00505 ( -0.08975 4.00000)
6.19219 5.34865 1.89353 -2.65347 -0.00235 -0.01038 ( -0.08959 4.00000)
6.16001 5.34865 6.94843 -2.65344 -0.00235 0.01026 ( -0.08959 4.00000)
6.19610 8.91441 4.42750 -2.69872 0.00015 -0.00499 ( -0.08975 4.00000)
6.15610 7.13154 9.48240 -2.69877 0.00024 0.00505 ( -0.08975 4.00000)
7.73622 8.02298 1.89353 -2.65342 -0.00224 -0.01024 ( -0.08959 4.00000)
7.70403 8.02298 6.94843 -2.65346 -0.00217 0.01034 ( -0.08959 4.00000)
10.82817 0.89144 4.42750 -2.69866 0.00013 -0.00498 ( -0.08975 4.00000)
10.78818 4.45721 9.48240 -2.69884 0.00020 0.00507 ( -0.08975 4.00000)
9.28024 0.00000 1.89353 -2.65342 -0.00230 -0.01040 ( -0.08959 4.00000)
9.24806 0.00000 6.94843 -2.65348 -0.00231 0.01028 ( -0.08959 4.00000)
9.28415 3.56576 4.42750 -2.69872 0.00009 -0.00499 ( -0.08975 4.00000)
9.24415 1.78289 9.48240 -2.69878 0.00017 0.00512 ( -0.08975 4.00000)
10.82427 2.67433 1.89353 -2.65343 -0.00226 -0.01027 ( -0.08959 4.00000)
10.79208 2.67433 6.94843 -2.65344 -0.00211 0.01038 ( -0.08959 4.00000)
10.82817 6.24009 4.42750 -2.69864 0.00037 -0.00510 ( -0.08975 4.00000)
10.78818 9.80586 9.48240 -2.69875 0.00018 0.00508 ( -0.08975 4.00000)
9.28024 5.34865 1.89353 -2.65344 -0.00222 -0.01027 ( -0.08959 4.00000)
9.24806 5.34865 6.94843 -2.65348 -0.00224 0.01036 ( -0.08959 4.00000)
9.28415 8.91441 4.42750 -2.69871 0.00035 -0.00512 ( -0.08975 4.00000)
9.24415 7.13154 9.48240 -2.69884 0.00023 0.00504 ( -0.08975 4.00000)
10.82427 8.02298 1.89353 -2.65342 -0.00232 -0.01037 ( -0.08959 4.00000)
10.79208 8.02298 6.94843 -2.65347 -0.00233 0.01027 ( -0.08959 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.09348 -0.00042 0.00026
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 4.6503: real time 4.6556
HAMIL1: cpu time 6.3247: real time 6.3345
LRDIAG: cpu time 3.4452: real time 3.4484
LRDIIS: cpu time 15.7570: real time 15.7791
LRDIAG: cpu time 4.2430: real time 4.2468
--------------------------------------------
LOOP: cpu time 34.4203: real time 34.4646
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 = -22.47506027
---------------------------------------------------
free energy TOTEN = -22.47506027 eV
energy without entropy = -22.47506027
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 3.7917: real time 3.7974
HAMIL1: cpu time 6.1938: real time 6.2032
LRDIAG: cpu time 3.3711: real time 3.3747
LRDIIS: cpu time 13.9061: real time 13.9287
LRDIAG: cpu time 3.8252: real time 3.8288
MIXING: cpu time 0.0590: real time 0.0592
--------------------------------------------
LOOP: cpu time 33.7788: real time 33.8270
Broyden mixing:
rms(total) = 0.69589E+00 rms(broyden)= 0.69559E+00
rms(prec ) = 0.82014E+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 = -23.06364702
---------------------------------------------------
free energy TOTEN = -23.06364702 eV
energy without entropy = -23.06364702
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 4.2598: real time 4.2664
HAMIL1: cpu time 6.8816: real time 6.8894
LRDIAG: cpu time 4.1711: real time 4.1752
LRDIIS: cpu time 14.1582: real time 14.1804
LRDIAG: cpu time 3.1036: real time 3.1051
MIXING: cpu time 0.0613: real time 0.0614
--------------------------------------------
LOOP: cpu time 35.2758: real time 35.3205
Broyden mixing:
rms(total) = 0.41082E+00 rms(broyden)= 0.41080E+00
rms(prec ) = 0.47804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3588
2.3588
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43842099
-V(xc)+E(xc) XCENC = 0.25266726
PAW double counting = 1.95191004 -1.94974949
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.22963515
---------------------------------------------------
free energy TOTEN = -22.41322833 eV
energy without entropy = -22.41322833
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 3.7729: real time 3.7781
HAMIL1: cpu time 6.2625: real time 6.2717
LRDIAG: cpu time 3.9498: real time 3.9527
LRDIIS: cpu time 14.1469: real time 14.1681
LRDIAG: cpu time 2.8384: real time 2.8408
MIXING: cpu time 0.0559: real time 0.0560
--------------------------------------------
LOOP: cpu time 33.4532: real time 33.4963
Broyden mixing:
rms(total) = 0.64040E-01 rms(broyden)= 0.64034E-01
rms(prec ) = 0.72746E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2190
2.0586 2.3795
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33003697
-V(xc)+E(xc) XCENC = 1.41718415
PAW double counting = 10.44838519 -10.43505338
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.42339415
---------------------------------------------------
free energy TOTEN = -22.32291516 eV
energy without entropy = -22.32291516
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 3.8242: real time 3.8297
HAMIL1: cpu time 6.2369: real time 6.2472
LRDIAG: cpu time 3.4128: real time 3.4162
LRDIIS: cpu time 14.2601: real time 14.2814
LRDIAG: cpu time 2.6950: real time 2.6969
MIXING: cpu time 0.0611: real time 0.0613
--------------------------------------------
LOOP: cpu time 33.0952: real time 33.1403
Broyden mixing:
rms(total) = 0.76735E-02 rms(broyden)= 0.76717E-02
rms(prec ) = 0.83760E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0148
1.4758 2.4668 2.1019
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40619573
-V(xc)+E(xc) XCENC = 1.54847432
PAW double counting = 10.35378003 -10.33828903
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51654728
---------------------------------------------------
free energy TOTEN = -22.35877769 eV
energy without entropy = -22.35877769
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 3.7647: real time 3.7707
HAMIL1: cpu time 6.1780: real time 6.1885
LRDIAG: cpu time 3.3795: real time 3.3831
LRDIIS: cpu time 14.5429: real time 14.5619
LRDIAG: cpu time 3.3779: real time 3.3809
MIXING: cpu time 0.0563: real time 0.0563
--------------------------------------------
LOOP: cpu time 34.4509: real time 34.4958
Broyden mixing:
rms(total) = 0.37142E-02 rms(broyden)= 0.37136E-02
rms(prec ) = 0.39911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1108
1.0515 3.0204 1.8673 2.5041
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41831942
-V(xc)+E(xc) XCENC = 1.56201686
PAW double counting = 10.14890820 -10.13345939
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52297912
---------------------------------------------------
free energy TOTEN = -22.36383286 eV
energy without entropy = -22.36383286
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 4.1242: real time 4.1302
HAMIL1: cpu time 6.7576: real time 6.7686
LRDIAG: cpu time 3.4303: real time 3.4337
LRDIIS: cpu time 14.5235: real time 14.5436
LRDIAG: cpu time 3.3875: real time 3.3898
MIXING: cpu time 0.0447: real time 0.0448
--------------------------------------------
LOOP: cpu time 36.0353: real time 36.0804
Broyden mixing:
rms(total) = 0.75462E-03 rms(broyden)= 0.75438E-03
rms(prec ) = 0.89093E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8671
2.8307 2.4335 1.9783 0.9345 1.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42186423
-V(xc)+E(xc) XCENC = 1.56853678
PAW double counting = 9.94803578 -9.93268217
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52930469
---------------------------------------------------
free energy TOTEN = -22.36727854 eV
energy without entropy = -22.36727854
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 3.7596: real time 3.7639
HAMIL1: cpu time 7.2709: real time 7.2789
LRDIAG: cpu time 3.3774: real time 3.3805
LRDIIS: cpu time 14.8162: real time 14.8382
LRDIAG: cpu time 3.0989: real time 3.1019
MIXING: cpu time 0.0326: real time 0.0327
--------------------------------------------
LOOP: cpu time 34.9937: real time 35.0367
Broyden mixing:
rms(total) = 0.20801E-03 rms(broyden)= 0.20788E-03
rms(prec ) = 0.24313E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8658
2.9028 2.4542 1.9419 1.9419 0.9769 0.9769
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42454769
-V(xc)+E(xc) XCENC = 1.56926936
PAW double counting = 9.97286267 -9.95750059
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52721789
---------------------------------------------------
free energy TOTEN = -22.36713415 eV
energy without entropy = -22.36713415
----------------------------------------- Iteration 2( 9) ---------------------------------------
POT+DIJ: cpu time 3.8356: real time 3.8413
HAMIL1: cpu time 6.2356: real time 6.2463
LRDIAG: cpu time 3.3379: real time 3.3415
LRDIIS: cpu time 15.2420: real time 15.2661
LRDIAG: cpu time 3.0783: real time 3.0810
MIXING: cpu time 0.0477: real time 0.0479
--------------------------------------------
LOOP: cpu time 34.3984: real time 34.4482
Broyden mixing:
rms(total) = 0.49339E-04 rms(broyden)= 0.49314E-04
rms(prec ) = 0.53743E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8238
2.8841 2.4990 2.3158 1.9151 1.2010 1.0217 0.9299
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42412020
-V(xc)+E(xc) XCENC = 1.56924107
PAW double counting = 9.97372373 -9.95835306
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52769195
---------------------------------------------------
free energy TOTEN = -22.36720041 eV
energy without entropy = -22.36720041
----------------------------------------- Iteration 2( 10) ---------------------------------------
POT+DIJ: cpu time 3.4439: real time 3.4480
HAMIL1: cpu time 6.2179: real time 6.2277
LRDIAG: cpu time 3.4270: real time 3.4308
LRDIIS: cpu time 16.5922: real time 16.6167
LRDIAG: cpu time 3.1067: real time 3.1097
MIXING: cpu time 0.0438: real time 0.0439
--------------------------------------------
LOOP: cpu time 35.4750: real time 35.5231
Broyden mixing:
rms(total) = 0.19801E-04 rms(broyden)= 0.19797E-04
rms(prec ) = 0.21477E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8248
2.9155 2.5717 2.4574 2.0147 1.6740 1.0470 0.9592 0.9592
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42411804
-V(xc)+E(xc) XCENC = 1.56921946
PAW double counting = 9.97467801 -9.95930667
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52767681
---------------------------------------------------
free energy TOTEN = -22.36720406 eV
energy without entropy = -22.36720406
----------------------------------------- Iteration 2( 11) ---------------------------------------
POT+DIJ: cpu time 3.7889: real time 3.7940
HAMIL1: cpu time 6.2642: real time 6.2740
LRDIAG: cpu time 3.3924: real time 3.3960
LRDIIS: cpu time 17.5530: real time 17.5767
LRDIAG: cpu time 3.1043: real time 3.1070
MIXING: cpu time 0.0459: real time 0.0460
--------------------------------------------
LOOP: cpu time 36.7828: real time 36.8303
Broyden mixing:
rms(total) = 0.76244E-05 rms(broyden)= 0.76233E-05
rms(prec ) = 0.90985E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7945
2.9235 2.7304 2.4449 2.0971 1.9159 1.1544 1.0401 0.9580 0.8860
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42410329
-V(xc)+E(xc) XCENC = 1.56922713
PAW double counting = 9.97563460 -9.96026206
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52770325
---------------------------------------------------
free energy TOTEN = -22.36720688 eV
energy without entropy = -22.36720688
----------------------------------------- Iteration 2( 12) ---------------------------------------
POT+DIJ: cpu time 3.7986: real time 3.8043
HAMIL1: cpu time 6.2212: real time 6.2321
LRDIAG: cpu time 3.3747: real time 3.3780
LRDIIS: cpu time 17.7492: real time 17.7777
LRDIAG: cpu time 3.0908: real time 3.0946
MIXING: cpu time 0.0498: real time 0.0500
--------------------------------------------
LOOP: cpu time 36.9403: real time 36.9958
Broyden mixing:
rms(total) = 0.12469E-05 rms(broyden)= 0.12455E-05
rms(prec ) = 0.13402E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7355
2.9267 2.6979 2.4393 2.1598 1.8871 1.2095 1.2095 0.9521 0.9521 0.9214
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42410990
-V(xc)+E(xc) XCENC = 1.56922596
PAW double counting = 9.97568704 -9.96031472
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52769545
---------------------------------------------------
free energy TOTEN = -22.36720708 eV
energy without entropy = -22.36720708
----------------------------------------- Iteration 2( 13) ---------------------------------------
POT+DIJ: cpu time 3.8120: real time 3.8187
HAMIL1: cpu time 6.2237: real time 6.2329
LRDIAG: cpu time 3.3496: real time 3.3542
LRDIIS: cpu time 18.2713: real time 18.3007
LRDIAG: cpu time 3.3952: real time 3.3995
MIXING: cpu time 0.1113: real time 0.1118
--------------------------------------------
LOOP: cpu time 37.6951: real time 37.7526
Broyden mixing:
rms(total) = 0.10993E-05 rms(broyden)= 0.10993E-05
rms(prec ) = 0.12946E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6893
2.9368 2.7144 2.4399 2.2265 1.8855 1.5775 1.1712 0.9775 0.9775 0.9442
0.7309
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42411005
-V(xc)+E(xc) XCENC = 1.56922643
PAW double counting = 9.97569753 -9.96032523
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52769586
---------------------------------------------------
free energy TOTEN = -22.36720718 eV
energy without entropy = -22.36720718
----------------------------------------- Iteration 2( 14) ---------------------------------------
POT+DIJ: cpu time 3.4500: real time 3.4559
HAMIL1: cpu time 6.2566: real time 6.2660
LRDIAG: cpu time 3.4577: real time 3.4613
LRDIIS: cpu time 18.7557: real time 18.7845
LRDIAG: cpu time 3.9340: real time 3.9367
MIXING: cpu time 0.0699: real time 0.0700
--------------------------------------------
LOOP: cpu time 38.5122: real time 38.5657
Broyden mixing:
rms(total) = 0.42700E-06 rms(broyden)= 0.42688E-06
rms(prec ) = 0.47689E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6426
2.9409 2.7275 2.4502 2.2746 1.8767 1.7653 1.1946 1.0098 1.0098 0.9580
0.7997 0.7042
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42411130
-V(xc)+E(xc) XCENC = 1.56922666
PAW double counting = 9.97570251 -9.96033024
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52769481
---------------------------------------------------
free energy TOTEN = -22.36720718 eV
energy without entropy = -22.36720718
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.018 44.336 -0.000
dielectric tensor component 2 : 0.002 7.006 -0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0147: real time 0.0148
FORNL : cpu time 5.7815: real time 5.7828
STRESS: cpu time 12.7962: real time 12.8132
FORCOR: cpu time 0.0385: real time 0.0385
OFIELD: cpu time 0.0108: real time 0.0109
FORLOC: cpu time 0.0150: real time 0.0150
FORNL : cpu time 5.7954: real time 5.7992
STRESS: cpu time 12.9768: real time 12.9963
FORCOR: cpu time 0.0392: real time 0.0393
OFIELD: cpu time 0.0097: real time 0.0098
FORNLD: cpu time 755.6392: real time 756.3188
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
0.00014 0.00017 -0.23534 ( -0.00000 0.00000 -0.00679)
0.00027 -0.00008 48.57367 ( 0.00000 -0.00001 1.91272)
-0.23531 48.57369 0.00008 ( -0.00679 1.91272 -0.00001)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
0.00000 0.00000 -0.00282
0.00000 -0.00000 0.58257
-0.00282 0.58257 0.00000
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.53664 0.89144 2.52649 0.00631 2.67137 0.00028 ( 0.21285 4.00000)
1.55141 4.45721 7.58139 0.00622 2.67138 -0.00020 ( 0.21285 4.00000)
0.00711 0.00000 10.10826 -0.00419 2.67912 0.00010 ( 0.21280 4.00000)
12.34509 0.00000 5.05336 -0.00419 2.67914 -0.00011 ( 0.21280 4.00000)
12.34481 3.56576 2.52649 0.00622 2.67137 0.00029 ( 0.21285 4.00000)
0.00739 1.78289 7.58139 0.00626 2.67131 -0.00024 ( 0.21285 4.00000)
1.55113 2.67433 10.10826 -0.00421 2.67920 0.00008 ( 0.21280 4.00000)
1.53692 2.67433 5.05336 -0.00425 2.67912 -0.00010 ( 0.21280 4.00000)
1.53664 6.24009 2.52649 0.00624 2.67138 0.00027 ( 0.21285 4.00000)
1.55141 9.80586 7.58139 0.00625 2.67136 -0.00027 ( 0.21285 4.00000)
0.00711 5.34865 10.10826 -0.00418 2.67910 0.00008 ( 0.21280 4.00000)
12.34509 5.34865 5.05336 -0.00422 2.67911 -0.00011 ( 0.21280 4.00000)
12.34481 8.91441 2.52649 0.00622 2.67137 0.00022 ( 0.21285 4.00000)
0.00739 7.13154 7.58139 0.00623 2.67135 -0.00024 ( 0.21285 4.00000)
1.55113 8.02298 10.10826 -0.00420 2.67906 0.00014 ( 0.21280 4.00000)
1.53692 8.02298 5.05336 -0.00419 2.67911 -0.00011 ( 0.21280 4.00000)
4.62469 0.89144 2.52649 0.00623 2.67136 0.00028 ( 0.21285 4.00000)
4.63946 4.45721 7.58139 0.00626 2.67137 -0.00015 ( 0.21285 4.00000)
3.09515 0.00000 10.10826 -0.00423 2.67912 0.00014 ( 0.21280 4.00000)
3.08095 0.00000 5.05336 -0.00420 2.67914 -0.00011 ( 0.21280 4.00000)
3.08066 3.56576 2.52649 0.00624 2.67135 0.00028 ( 0.21285 4.00000)
3.09544 1.78289 7.58139 0.00619 2.67130 -0.00022 ( 0.21285 4.00000)
4.63918 2.67433 10.10826 -0.00415 2.67922 0.00006 ( 0.21280 4.00000)
4.62497 2.67433 5.05336 -0.00421 2.67910 -0.00014 ( 0.21280 4.00000)
4.62469 6.24009 2.52649 0.00623 2.67138 0.00024 ( 0.21285 4.00000)
4.63946 9.80586 7.58139 0.00621 2.67132 -0.00024 ( 0.21285 4.00000)
3.09515 5.34865 10.10826 -0.00420 2.67911 0.00003 ( 0.21280 4.00000)
3.08095 5.34865 5.05336 -0.00419 2.67914 -0.00011 ( 0.21280 4.00000)
3.08066 8.91441 2.52649 0.00621 2.67133 0.00026 ( 0.21285 4.00000)
3.09544 7.13154 7.58139 0.00624 2.67140 -0.00024 ( 0.21285 4.00000)
4.63918 8.02298 10.10826 -0.00420 2.67907 0.00016 ( 0.21280 4.00000)
4.62497 8.02298 5.05336 -0.00423 2.67916 -0.00003 ( 0.21280 4.00000)
7.71274 0.89144 2.52649 0.00626 2.67138 0.00023 ( 0.21285 4.00000)
7.72751 4.45721 7.58139 0.00625 2.67135 -0.00020 ( 0.21285 4.00000)
6.18320 0.00000 10.10826 -0.00419 2.67912 0.00011 ( 0.21280 4.00000)
6.16900 0.00000 5.05336 -0.00422 2.67912 -0.00013 ( 0.21280 4.00000)
6.16871 3.56576 2.52649 0.00624 2.67132 0.00027 ( 0.21285 4.00000)
6.18349 1.78289 7.58139 0.00627 2.67133 -0.00021 ( 0.21285 4.00000)
7.72723 2.67433 10.10826 -0.00419 2.67917 0.00012 ( 0.21280 4.00000)
7.71302 2.67433 5.05336 -0.00420 2.67910 -0.00011 ( 0.21280 4.00000)
7.71274 6.24009 2.52649 0.00624 2.67136 0.00027 ( 0.21285 4.00000)
7.72751 9.80586 7.58139 0.00625 2.67135 -0.00026 ( 0.21285 4.00000)
6.18320 5.34865 10.10826 -0.00420 2.67912 0.00006 ( 0.21280 4.00000)
6.16900 5.34865 5.05336 -0.00420 2.67914 -0.00010 ( 0.21280 4.00000)
6.16871 8.91441 2.52649 0.00619 2.67140 0.00020 ( 0.21285 4.00000)
6.18349 7.13154 7.58139 0.00621 2.67140 -0.00019 ( 0.21285 4.00000)
7.72723 8.02298 10.10826 -0.00421 2.67909 0.00010 ( 0.21280 4.00000)
7.71302 8.02298 5.05336 -0.00416 2.67913 -0.00012 ( 0.21280 4.00000)
10.80079 0.89144 2.52649 0.00625 2.67138 0.00027 ( 0.21285 4.00000)
10.81556 4.45721 7.58139 0.00624 2.67142 -0.00017 ( 0.21285 4.00000)
9.27125 0.00000 10.10826 -0.00425 2.67916 0.00012 ( 0.21280 4.00000)
9.25705 0.00000 5.05336 -0.00422 2.67914 -0.00011 ( 0.21280 4.00000)
9.25676 3.56576 2.52649 0.00623 2.67136 0.00028 ( 0.21285 4.00000)
9.27154 1.78289 7.58139 0.00622 2.67132 -0.00023 ( 0.21285 4.00000)
10.81528 2.67433 10.10826 -0.00422 2.67922 0.00005 ( 0.21280 4.00000)
10.80107 2.67433 5.05336 -0.00420 2.67916 -0.00016 ( 0.21280 4.00000)
10.80079 6.24009 2.52649 0.00625 2.67136 0.00025 ( 0.21285 4.00000)
10.81556 9.80586 7.58139 0.00623 2.67134 -0.00031 ( 0.21285 4.00000)
9.27125 5.34865 10.10826 -0.00420 2.67913 0.00005 ( 0.21280 4.00000)
9.25705 5.34865 5.05336 -0.00417 2.67910 -0.00013 ( 0.21280 4.00000)
9.25676 8.91441 2.52649 0.00625 2.67133 0.00024 ( 0.21285 4.00000)
9.27154 7.13154 7.58139 0.00626 2.67137 -0.00024 ( 0.21285 4.00000)
10.81528 8.02298 10.10826 -0.00424 2.67904 0.00014 ( 0.21280 4.00000)
10.80107 8.02298 5.05336 -0.00421 2.67914 -0.00009 ( 0.21280 4.00000)
1.56402 0.89144 4.42750 0.00012 -2.69566 0.00009 ( -0.08975 4.00000)
1.52403 4.45721 9.48240 0.00014 -2.69561 -0.00006 ( -0.08975 4.00000)
0.01610 0.00000 1.89353 -0.00224 -2.65053 -0.00012 ( -0.08959 4.00000)
12.33610 0.00000 6.94843 -0.00223 -2.65068 0.00016 ( -0.08959 4.00000)
0.02000 3.56576 4.42750 0.00021 -2.69562 0.00018 ( -0.08975 4.00000)
12.33220 1.78289 9.48240 0.00024 -2.69569 -0.00014 ( -0.08975 4.00000)
1.56012 2.67433 1.89353 -0.00227 -2.65043 -0.00016 ( -0.08959 4.00000)
1.52793 2.67433 6.94843 -0.00220 -2.65067 0.00006 ( -0.08959 4.00000)
1.56402 6.24009 4.42750 0.00024 -2.69572 0.00015 ( -0.08975 4.00000)
1.52403 9.80586 9.48240 0.00026 -2.69569 -0.00004 ( -0.08975 4.00000)
0.01610 5.34865 1.89353 -0.00231 -2.65036 -0.00003 ( -0.08959 4.00000)
12.33610 5.34865 6.94843 -0.00223 -2.65064 0.00021 ( -0.08959 4.00000)
0.02000 8.91441 4.42750 0.00014 -2.69574 0.00010 ( -0.08975 4.00000)
12.33220 7.13154 9.48240 0.00013 -2.69571 -0.00008 ( -0.08975 4.00000)
1.56012 8.02298 1.89353 -0.00224 -2.65053 -0.00009 ( -0.08959 4.00000)
1.52793 8.02298 6.94843 -0.00220 -2.65064 0.00014 ( -0.08959 4.00000)
4.65207 0.89144 4.42750 0.00020 -2.69576 0.00010 ( -0.08975 4.00000)
4.61208 4.45721 9.48240 0.00027 -2.69579 -0.00001 ( -0.08975 4.00000)
3.10414 0.00000 1.89353 -0.00241 -2.65038 0.00003 ( -0.08959 4.00000)
3.07196 0.00000 6.94843 -0.00225 -2.65065 0.00015 ( -0.08959 4.00000)
3.10805 3.56576 4.42750 0.00020 -2.69577 0.00004 ( -0.08975 4.00000)
3.06805 1.78289 9.48240 0.00007 -2.69566 -0.00005 ( -0.08975 4.00000)
4.64817 2.67433 1.89353 -0.00221 -2.65065 -0.00016 ( -0.08959 4.00000)
4.61598 2.67433 6.94843 -0.00217 -2.65069 0.00017 ( -0.08959 4.00000)
4.65207 6.24009 4.42750 0.00016 -2.69572 0.00004 ( -0.08975 4.00000)
4.61208 9.80586 9.48240 0.00015 -2.69572 0.00001 ( -0.08975 4.00000)
3.10414 5.34865 1.89353 -0.00218 -2.65048 -0.00010 ( -0.08959 4.00000)
3.07196 5.34865 6.94843 -0.00218 -2.65070 0.00025 ( -0.08959 4.00000)
3.10805 8.91441 4.42750 0.00020 -2.69572 0.00011 ( -0.08975 4.00000)
3.06805 7.13154 9.48240 0.00024 -2.69582 -0.00009 ( -0.08975 4.00000)
4.64817 8.02298 1.89353 -0.00231 -2.65036 -0.00020 ( -0.08959 4.00000)
4.61598 8.02298 6.94843 -0.00225 -2.65059 0.00020 ( -0.08959 4.00000)
7.74012 0.89144 4.42750 0.00024 -2.69565 0.00010 ( -0.08975 4.00000)
7.70013 4.45721 9.48240 0.00015 -2.69565 -0.00005 ( -0.08975 4.00000)
6.19219 0.00000 1.89353 -0.00219 -2.65054 -0.00010 ( -0.08959 4.00000)
6.16001 0.00000 6.94843 -0.00222 -2.65063 0.00027 ( -0.08959 4.00000)
6.19610 3.56576 4.42750 0.00018 -2.69570 0.00014 ( -0.08975 4.00000)
6.15610 1.78289 9.48240 0.00021 -2.69571 -0.00004 ( -0.08975 4.00000)
7.73622 2.67433 1.89353 -0.00228 -2.65041 -0.00015 ( -0.08959 4.00000)
7.70403 2.67433 6.94843 -0.00217 -2.65070 0.00014 ( -0.08959 4.00000)
7.74012 6.24009 4.42750 0.00020 -2.69576 0.00016 ( -0.08975 4.00000)
7.70013 9.80586 9.48240 0.00024 -2.69575 0.00001 ( -0.08975 4.00000)
6.19219 5.34865 1.89353 -0.00230 -2.65039 -0.00005 ( -0.08959 4.00000)
6.16001 5.34865 6.94843 -0.00226 -2.65066 0.00017 ( -0.08959 4.00000)
6.19610 8.91441 4.42750 0.00016 -2.69572 0.00011 ( -0.08975 4.00000)
6.15610 7.13154 9.48240 0.00013 -2.69572 -0.00006 ( -0.08975 4.00000)
7.73622 8.02298 1.89353 -0.00218 -2.65059 -0.00012 ( -0.08959 4.00000)
7.70403 8.02298 6.94843 -0.00223 -2.65054 0.00020 ( -0.08959 4.00000)
10.82817 0.89144 4.42750 0.00021 -2.69570 0.00008 ( -0.08975 4.00000)
10.78818 4.45721 9.48240 0.00022 -2.69579 -0.00005 ( -0.08975 4.00000)
9.28024 0.00000 1.89353 -0.00233 -2.65036 -0.00006 ( -0.08959 4.00000)
9.24806 0.00000 6.94843 -0.00221 -2.65067 0.00013 ( -0.08959 4.00000)
9.28415 3.56576 4.42750 0.00021 -2.69574 0.00009 ( -0.08975 4.00000)
9.24415 1.78289 9.48240 0.00010 -2.69568 -0.00001 ( -0.08975 4.00000)
10.82427 2.67433 1.89353 -0.00217 -2.65054 -0.00021 ( -0.08959 4.00000)
10.79208 2.67433 6.94843 -0.00226 -2.65068 0.00011 ( -0.08959 4.00000)
10.82817 6.24009 4.42750 0.00014 -2.69572 0.00006 ( -0.08975 4.00000)
10.78818 9.80586 9.48240 0.00019 -2.69567 -0.00004 ( -0.08975 4.00000)
9.28024 5.34865 1.89353 -0.00222 -2.65056 -0.00009 ( -0.08959 4.00000)
9.24806 5.34865 6.94843 -0.00222 -2.65064 0.00020 ( -0.08959 4.00000)
9.28415 8.91441 4.42750 0.00020 -2.69568 0.00011 ( -0.08975 4.00000)
9.24415 7.13154 9.48240 0.00026 -2.69576 -0.00008 ( -0.08975 4.00000)
10.82427 8.02298 1.89353 -0.00234 -2.65035 -0.00018 ( -0.08959 4.00000)
10.79208 8.02298 6.94843 -0.00224 -2.65059 0.00016 ( -0.08959 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00061 0.13496 0.00206
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 3.7022: real time 3.7048
HAMIL1: cpu time 6.0053: real time 6.0088
LRDIAG: cpu time 3.1377: real time 3.1373
LRDIIS: cpu time 15.3406: real time 15.3469
LRDIAG: cpu time 4.0324: real time 4.0315
--------------------------------------------
LOOP: cpu time 32.2184: real time 32.2294
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 = -23.41640849
---------------------------------------------------
free energy TOTEN = -23.41640849 eV
energy without entropy = -23.41640849
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 3.6840: real time 3.6855
HAMIL1: cpu time 6.0380: real time 6.0421
LRDIAG: cpu time 3.1801: real time 3.1802
LRDIIS: cpu time 13.5532: real time 13.5597
LRDIAG: cpu time 3.9683: real time 3.9677
MIXING: cpu time 0.0583: real time 0.0584
--------------------------------------------
LOOP: cpu time 32.8420: real time 32.8529
Broyden mixing:
rms(total) = 0.70085E+00 rms(broyden)= 0.70045E+00
rms(prec ) = 0.82271E+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 = -24.13834015
---------------------------------------------------
free energy TOTEN = -24.13834015 eV
energy without entropy = -24.13834015
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 4.0243: real time 4.0265
HAMIL1: cpu time 6.3199: real time 6.3217
LRDIAG: cpu time 3.1345: real time 3.1330
LRDIIS: cpu time 13.6900: real time 13.6946
LRDIAG: cpu time 2.7245: real time 2.7245
MIXING: cpu time 0.0378: real time 0.0378
--------------------------------------------
LOOP: cpu time 32.2943: real time 32.3007
Broyden mixing:
rms(total) = 0.41486E+00 rms(broyden)= 0.41484E+00
rms(prec ) = 0.48112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3720
2.3720
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43528176
-V(xc)+E(xc) XCENC = 0.25516024
PAW double counting = 1.95370467 -1.95133026
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.33783294
---------------------------------------------------
free energy TOTEN = -23.51558005 eV
energy without entropy = -23.51558005
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 3.5916: real time 3.5935
HAMIL1: cpu time 6.0261: real time 6.0282
LRDIAG: cpu time 3.1654: real time 3.1652
LRDIIS: cpu time 13.8555: real time 13.8619
LRDIAG: cpu time 2.8949: real time 2.8942
MIXING: cpu time 0.0263: real time 0.0264
--------------------------------------------
LOOP: cpu time 31.9689: real time 31.9776
Broyden mixing:
rms(total) = 0.62739E-01 rms(broyden)= 0.62735E-01
rms(prec ) = 0.71385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1960
1.9955 2.3965
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33684943
-V(xc)+E(xc) XCENC = 1.44184337
PAW double counting = 10.67418627 -10.65955804
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.55323071
---------------------------------------------------
free energy TOTEN = -23.43360855 eV
energy without entropy = -23.43360855
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 3.6437: real time 3.6480
HAMIL1: cpu time 6.0531: real time 6.0572
LRDIAG: cpu time 2.6183: real time 2.6179
LRDIIS: cpu time 13.9745: real time 13.9796
LRDIAG: cpu time 2.8620: real time 2.8604
MIXING: cpu time 0.0206: real time 0.0206
--------------------------------------------
LOOP: cpu time 31.4706: real time 31.4812
Broyden mixing:
rms(total) = 0.92315E-02 rms(broyden)= 0.92295E-02
rms(prec ) = 0.10225E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9990
1.4370 2.4394 2.1204
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41237279
-V(xc)+E(xc) XCENC = 1.56758223
PAW double counting = 10.74617984 -10.72942717
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.63847157
---------------------------------------------------
free energy TOTEN = -23.46650946 eV
energy without entropy = -23.46650946
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 3.0557: real time 3.0570
HAMIL1: cpu time 6.0643: real time 6.0680
LRDIAG: cpu time 3.1724: real time 3.1712
LRDIIS: cpu time 14.4921: real time 14.4976
LRDIAG: cpu time 2.9602: real time 2.9580
MIXING: cpu time 0.0400: real time 0.0400
--------------------------------------------
LOOP: cpu time 32.2595: real time 32.2658
Broyden mixing:
rms(total) = 0.37703E-02 rms(broyden)= 0.37695E-02
rms(prec ) = 0.40987E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9008
0.9972 2.4558 2.4558 1.6945
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42226950
-V(xc)+E(xc) XCENC = 1.58169617
PAW double counting = 10.54005284 -10.52330758
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64815987
---------------------------------------------------
free energy TOTEN = -23.47198794 eV
energy without entropy = -23.47198794
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 3.7238: real time 3.7247
HAMIL1: cpu time 6.2457: real time 6.2490
LRDIAG: cpu time 2.7258: real time 2.7263
LRDIIS: cpu time 15.0317: real time 15.0445
LRDIAG: cpu time 3.1914: real time 3.1904
MIXING: cpu time 0.0453: real time 0.0452
--------------------------------------------
LOOP: cpu time 33.6681: real time 33.6837
Broyden mixing:
rms(total) = 0.12836E-02 rms(broyden)= 0.12834E-02
rms(prec ) = 0.14796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8901
2.7837 2.4169 1.9805 0.9684 1.3010
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42553790
-V(xc)+E(xc) XCENC = 1.58643345
PAW double counting = 10.41646979 -10.39978564
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65185198
---------------------------------------------------
free energy TOTEN = -23.47427229 eV
energy without entropy = -23.47427229
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 3.9557: real time 3.9576
HAMIL1: cpu time 6.2551: real time 6.2616
LRDIAG: cpu time 3.2810: real time 3.2822
LRDIIS: cpu time 15.0008: real time 15.0094
LRDIAG: cpu time 3.1435: real time 3.1430
MIXING: cpu time 0.0490: real time 0.0491
--------------------------------------------
LOOP: cpu time 34.3364: real time 34.3541
Broyden mixing:
rms(total) = 0.18756E-03 rms(broyden)= 0.18738E-03
rms(prec ) = 0.21403E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7884
2.8687 2.4547 1.9301 1.3838 1.0466 1.0466
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42984621
-V(xc)+E(xc) XCENC = 1.58972193
PAW double counting = 10.37086060 -10.35420233
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65189164
---------------------------------------------------
free energy TOTEN = -23.47535765 eV
energy without entropy = -23.47535765
----------------------------------------- Iteration 3( 9) ---------------------------------------
POT+DIJ: cpu time 3.9984: real time 3.9999
HAMIL1: cpu time 6.4050: real time 6.4108
LRDIAG: cpu time 3.4368: real time 3.4367
LRDIIS: cpu time 15.4411: real time 15.4510
LRDIAG: cpu time 3.0352: real time 3.0346
MIXING: cpu time 0.0439: real time 0.0438
--------------------------------------------
LOOP: cpu time 34.9186: real time 34.9351
Broyden mixing:
rms(total) = 0.94660E-04 rms(broyden)= 0.94641E-04
rms(prec ) = 0.10247E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8042
2.8545 2.4012 2.2168 1.8515 1.2764 1.0842 0.9451
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42951534
-V(xc)+E(xc) XCENC = 1.58970956
PAW double counting = 10.36684145 -10.35018155
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65229251
---------------------------------------------------
free energy TOTEN = -23.47543838 eV
energy without entropy = -23.47543838
----------------------------------------- Iteration 3( 10) ---------------------------------------
POT+DIJ: cpu time 3.7958: real time 3.7982
HAMIL1: cpu time 6.2116: real time 6.2170
LRDIAG: cpu time 3.3412: real time 3.3416
LRDIIS: cpu time 16.4760: real time 16.4853
LRDIAG: cpu time 3.1689: real time 3.1680
MIXING: cpu time 0.0520: real time 0.0521
--------------------------------------------
LOOP: cpu time 35.7330: real time 35.7483
Broyden mixing:
rms(total) = 0.26955E-04 rms(broyden)= 0.26948E-04
rms(prec ) = 0.31528E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8068
2.9573 2.5473 2.3543 2.0258 1.2930 1.2930 0.9920 0.9920
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42965944
-V(xc)+E(xc) XCENC = 1.58976881
PAW double counting = 10.36981636 -10.35315282
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65221837
---------------------------------------------------
free energy TOTEN = -23.47544546 eV
energy without entropy = -23.47544546
----------------------------------------- Iteration 3( 11) ---------------------------------------
POT+DIJ: cpu time 3.9269: real time 3.9293
HAMIL1: cpu time 6.3849: real time 6.3911
LRDIAG: cpu time 3.2288: real time 3.2286
LRDIIS: cpu time 16.5993: real time 16.6107
LRDIAG: cpu time 2.5639: real time 2.5638
MIXING: cpu time 0.0477: real time 0.0476
--------------------------------------------
LOOP: cpu time 35.5069: real time 35.5274
Broyden mixing:
rms(total) = 0.15345E-04 rms(broyden)= 0.15343E-04
rms(prec ) = 0.18684E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7172
2.9390 2.6533 2.4251 1.9763 1.3908 1.2616 1.0626 0.9767 0.7696
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42958709
-V(xc)+E(xc) XCENC = 1.58975624
PAW double counting = 10.37024680 -10.35358215
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65228721
---------------------------------------------------
free energy TOTEN = -23.47545342 eV
energy without entropy = -23.47545342
----------------------------------------- Iteration 3( 12) ---------------------------------------
POT+DIJ: cpu time 3.9123: real time 3.9139
HAMIL1: cpu time 6.4915: real time 6.4976
LRDIAG: cpu time 3.5258: real time 3.5254
LRDIIS: cpu time 18.0128: real time 18.0202
LRDIAG: cpu time 2.9474: real time 2.9465
MIXING: cpu time 0.0497: real time 0.0496
--------------------------------------------
LOOP: cpu time 36.6715: real time 36.6853
Broyden mixing:
rms(total) = 0.43485E-05 rms(broyden)= 0.43476E-05
rms(prec ) = 0.50020E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7454
2.9860 2.6613 2.4630 2.1704 1.8947 1.3309 0.9670 0.9670 1.0068 1.0068
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42960878
-V(xc)+E(xc) XCENC = 1.58975891
PAW double counting = 10.37047868 -10.35381414
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65226651
---------------------------------------------------
free energy TOTEN = -23.47545183 eV
energy without entropy = -23.47545183
----------------------------------------- Iteration 3( 13) ---------------------------------------
POT+DIJ: cpu time 3.7410: real time 3.7428
HAMIL1: cpu time 6.2389: real time 6.2425
LRDIAG: cpu time 3.2544: real time 3.2532
LRDIIS: cpu time 18.6029: real time 18.6102
LRDIAG: cpu time 3.1472: real time 3.1453
MIXING: cpu time 0.0379: real time 0.0379
--------------------------------------------
LOOP: cpu time 37.6018: real time 37.6104
Broyden mixing:
rms(total) = 0.27334E-05 rms(broyden)= 0.27332E-05
rms(prec ) = 0.34349E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7069
3.0363 2.7565 2.4295 2.2698 1.9402 1.2993 1.2993 1.0180 1.0180 0.9506
0.7580
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42961569
-V(xc)+E(xc) XCENC = 1.58976164
PAW double counting = 10.37063843 -10.35397396
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65226252
---------------------------------------------------
free energy TOTEN = -23.47545209 eV
energy without entropy = -23.47545209
----------------------------------------- Iteration 3( 14) ---------------------------------------
POT+DIJ: cpu time 3.1636: real time 3.1645
HAMIL1: cpu time 6.3980: real time 6.4019
LRDIAG: cpu time 3.2592: real time 3.2585
LRDIIS: cpu time 19.0674: real time 19.0796
LRDIAG: cpu time 2.9525: real time 2.9520
MIXING: cpu time 0.0754: real time 0.0756
--------------------------------------------
LOOP: cpu time 37.1516: real time 37.1672
Broyden mixing:
rms(total) = 0.56686E-06 rms(broyden)= 0.56532E-06
rms(prec ) = 0.65922E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6615
3.0139 2.7765 2.3814 2.3814 1.9600 1.3692 1.2059 1.1229 1.1229 0.9595
0.8905 0.7541
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42961638
-V(xc)+E(xc) XCENC = 1.58976103
PAW double counting = 10.37063674 -10.35397232
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65226104
---------------------------------------------------
free energy TOTEN = -23.47545198 eV
energy without entropy = -23.47545198
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.000 46.552
dielectric tensor component 3 : -0.000 -0.000 7.306
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0161: real time 0.0162
FORNL : cpu time 5.8216: real time 5.8290
STRESS: cpu time 13.6941: real time 13.7262
FORCOR: cpu time 0.0432: real time 0.0432
OFIELD: cpu time 0.0050: real time 0.0050
FORLOC: cpu time 0.0136: real time 0.0136
FORNL : cpu time 5.7744: real time 5.7750
STRESS: cpu time 13.2617: real time 13.2912
FORCOR: cpu time 0.0396: real time 0.0396
OFIELD: cpu time 0.0053: real time 0.0053
FORNLD: cpu time 863.9539: real time 865.4434
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
43.45953 -0.33171 -0.00010 ( 1.94629 -0.00674 -0.00000)
-0.33178 43.48612 -0.00179 ( -0.00674 1.94737 -0.00001)
-0.00006 -0.00185-81.61022 ( -0.00000 -0.00001 -3.82678)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.52124 -0.00398 -0.00000
-0.00398 0.52156 -0.00002
-0.00000 -0.00002 -0.97880
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.53664 0.89144 2.52649 0.00760 -0.00008 2.63003 ( 0.21285 4.00000)
1.55141 4.45721 7.58139 -0.00760 0.00006 2.62994 ( 0.21285 4.00000)
0.00711 0.00000 10.10826 0.01124 -0.00004 2.90887 ( 0.21280 4.00000)
12.34509 0.00000 5.05336 -0.01114 0.00013 2.90890 ( 0.21280 4.00000)
12.34481 3.56576 2.52649 0.00761 0.00004 2.62997 ( 0.21285 4.00000)
0.00739 1.78289 7.58139 -0.00762 0.00010 2.62994 ( 0.21285 4.00000)
1.55113 2.67433 10.10826 0.01124 -0.00003 2.90886 ( 0.21280 4.00000)
1.53692 2.67433 5.05336 -0.01122 0.00012 2.90888 ( 0.21280 4.00000)
1.53664 6.24009 2.52649 0.00758 -0.00004 2.62991 ( 0.21285 4.00000)
1.55141 9.80586 7.58139 -0.00754 0.00006 2.62993 ( 0.21285 4.00000)
0.00711 5.34865 10.10826 0.01118 -0.00012 2.90897 ( 0.21280 4.00000)
12.34509 5.34865 5.05336 -0.01123 -0.00000 2.90893 ( 0.21280 4.00000)
12.34481 8.91441 2.52649 0.00759 -0.00008 2.62986 ( 0.21285 4.00000)
0.00739 7.13154 7.58139 -0.00763 0.00001 2.63006 ( 0.21285 4.00000)
1.55113 8.02298 10.10826 0.01127 -0.00008 2.90890 ( 0.21280 4.00000)
1.53692 8.02298 5.05336 -0.01117 0.00014 2.90893 ( 0.21280 4.00000)
4.62469 0.89144 2.52649 0.00756 -0.00006 2.62994 ( 0.21285 4.00000)
4.63946 4.45721 7.58139 -0.00757 0.00008 2.62995 ( 0.21285 4.00000)
3.09515 0.00000 10.10826 0.01118 -0.00008 2.90887 ( 0.21280 4.00000)
3.08095 0.00000 5.05336 -0.01129 0.00009 2.90887 ( 0.21280 4.00000)
3.08066 3.56576 2.52649 0.00757 -0.00006 2.62997 ( 0.21285 4.00000)
3.09544 1.78289 7.58139 -0.00764 0.00009 2.62997 ( 0.21285 4.00000)
4.63918 2.67433 10.10826 0.01129 -0.00003 2.90883 ( 0.21280 4.00000)
4.62497 2.67433 5.05336 -0.01119 0.00011 2.90889 ( 0.21280 4.00000)
4.62469 6.24009 2.52649 0.00760 -0.00007 2.62998 ( 0.21285 4.00000)
4.63946 9.80586 7.58139 -0.00759 0.00005 2.62996 ( 0.21285 4.00000)
3.09515 5.34865 10.10826 0.01124 -0.00007 2.90889 ( 0.21280 4.00000)
3.08095 5.34865 5.05336 -0.01117 0.00005 2.90894 ( 0.21280 4.00000)
3.08066 8.91441 2.52649 0.00754 -0.00005 2.62995 ( 0.21285 4.00000)
3.09544 7.13154 7.58139 -0.00755 0.00003 2.62995 ( 0.21285 4.00000)
4.63918 8.02298 10.10826 0.01119 -0.00005 2.90894 ( 0.21280 4.00000)
4.62497 8.02298 5.05336 -0.01128 0.00006 2.90890 ( 0.21280 4.00000)
7.71274 0.89144 2.52649 0.00759 -0.00002 2.63000 ( 0.21285 4.00000)
7.72751 4.45721 7.58139 -0.00763 0.00004 2.62996 ( 0.21285 4.00000)
6.18320 0.00000 10.10826 0.01120 -0.00008 2.90886 ( 0.21280 4.00000)
6.16900 0.00000 5.05336 -0.01125 0.00015 2.90889 ( 0.21280 4.00000)
6.16871 3.56576 2.52649 0.00761 0.00000 2.62996 ( 0.21285 4.00000)
6.18349 1.78289 7.58139 -0.00759 0.00009 2.62997 ( 0.21285 4.00000)
7.72723 2.67433 10.10826 0.01120 -0.00006 2.90887 ( 0.21280 4.00000)
7.71302 2.67433 5.05336 -0.01127 0.00012 2.90887 ( 0.21280 4.00000)
7.71274 6.24009 2.52649 0.00756 -0.00005 2.62985 ( 0.21285 4.00000)
7.72751 9.80586 7.58139 -0.00752 0.00003 2.62994 ( 0.21285 4.00000)
6.18320 5.34865 10.10826 0.01120 -0.00011 2.90894 ( 0.21280 4.00000)
6.16900 5.34865 5.05336 -0.01128 0.00003 2.90891 ( 0.21280 4.00000)
6.16871 8.91441 2.52649 0.00755 -0.00009 2.62991 ( 0.21285 4.00000)
6.18349 7.13154 7.58139 -0.00764 0.00000 2.62999 ( 0.21285 4.00000)
7.72723 8.02298 10.10826 0.01130 -0.00002 2.90885 ( 0.21280 4.00000)
7.71302 8.02298 5.05336 -0.01117 0.00012 2.90890 ( 0.21280 4.00000)
10.80079 0.89144 2.52649 0.00759 -0.00004 2.62994 ( 0.21285 4.00000)
10.81556 4.45721 7.58139 -0.00750 0.00005 2.62995 ( 0.21285 4.00000)
9.27125 0.00000 10.10826 0.01118 -0.00008 2.90890 ( 0.21280 4.00000)
9.25705 0.00000 5.05336 -0.01125 0.00006 2.90889 ( 0.21280 4.00000)
9.25676 3.56576 2.52649 0.00759 -0.00001 2.62996 ( 0.21285 4.00000)
9.27154 1.78289 7.58139 -0.00761 0.00006 2.62994 ( 0.21285 4.00000)
10.81528 2.67433 10.10826 0.01130 0.00001 2.90885 ( 0.21280 4.00000)
10.80107 2.67433 5.05336 -0.01121 0.00013 2.90891 ( 0.21280 4.00000)
10.80079 6.24009 2.52649 0.00760 -0.00007 2.62994 ( 0.21285 4.00000)
10.81556 9.80586 7.58139 -0.00757 0.00006 2.62994 ( 0.21285 4.00000)
9.27125 5.34865 10.10826 0.01124 -0.00009 2.90890 ( 0.21280 4.00000)
9.25705 5.34865 5.05336 -0.01117 0.00005 2.90893 ( 0.21280 4.00000)
9.25676 8.91441 2.52649 0.00759 -0.00004 2.62993 ( 0.21285 4.00000)
9.27154 7.13154 7.58139 -0.00760 0.00006 2.63000 ( 0.21285 4.00000)
10.81528 8.02298 10.10826 0.01123 -0.00008 2.90890 ( 0.21280 4.00000)
10.80107 8.02298 5.05336 -0.01124 0.00003 2.90892 ( 0.21280 4.00000)
1.56402 0.89144 4.42750 -0.00919 -0.00022 -2.73189 ( -0.08975 4.00000)
1.52403 4.45721 9.48240 0.00916 0.00019 -2.73188 ( -0.08975 4.00000)
0.01610 0.00000 1.89353 -0.00589 -0.00014 -2.80432 ( -0.08959 4.00000)
12.33610 0.00000 6.94843 0.00590 0.00011 -2.80423 ( -0.08959 4.00000)
0.02000 3.56576 4.42750 -0.00916 -0.00011 -2.73182 ( -0.08975 4.00000)
12.33220 1.78289 9.48240 0.00906 0.00017 -2.73184 ( -0.08975 4.00000)
1.56012 2.67433 1.89353 -0.00582 -0.00002 -2.80417 ( -0.08959 4.00000)
1.52793 2.67433 6.94843 0.00585 0.00013 -2.80412 ( -0.08959 4.00000)
1.56402 6.24009 4.42750 -0.00917 -0.00019 -2.73182 ( -0.08975 4.00000)
1.52403 9.80586 9.48240 0.00917 0.00015 -2.73171 ( -0.08975 4.00000)
0.01610 5.34865 1.89353 -0.00579 -0.00004 -2.80413 ( -0.08959 4.00000)
12.33610 5.34865 6.94843 0.00580 0.00001 -2.80399 ( -0.08959 4.00000)
0.02000 8.91441 4.42750 -0.00913 -0.00015 -2.73193 ( -0.08975 4.00000)
12.33220 7.13154 9.48240 0.00910 0.00023 -2.73184 ( -0.08975 4.00000)
1.56012 8.02298 1.89353 -0.00584 -0.00010 -2.80417 ( -0.08959 4.00000)
1.52793 8.02298 6.94843 0.00593 0.00032 -2.80411 ( -0.08959 4.00000)
4.65207 0.89144 4.42750 -0.00906 -0.00016 -2.73185 ( -0.08975 4.00000)
4.61208 4.45721 9.48240 0.00919 0.00017 -2.73177 ( -0.08975 4.00000)
3.10414 0.00000 1.89353 -0.00586 -0.00000 -2.80416 ( -0.08959 4.00000)
3.07196 0.00000 6.94843 0.00577 -0.00001 -2.80422 ( -0.08959 4.00000)
3.10805 3.56576 4.42750 -0.00915 -0.00015 -2.73189 ( -0.08975 4.00000)
3.06805 1.78289 9.48240 0.00913 0.00030 -2.73199 ( -0.08975 4.00000)
4.64817 2.67433 1.89353 -0.00588 -0.00007 -2.80425 ( -0.08959 4.00000)
4.61598 2.67433 6.94843 0.00587 0.00025 -2.80435 ( -0.08959 4.00000)
4.65207 6.24009 4.42750 -0.00919 -0.00015 -2.73187 ( -0.08975 4.00000)
4.61208 9.80586 9.48240 0.00916 0.00018 -2.73182 ( -0.08975 4.00000)
3.10414 5.34865 1.89353 -0.00587 -0.00011 -2.80415 ( -0.08959 4.00000)
3.07196 5.34865 6.94843 0.00587 0.00014 -2.80415 ( -0.08959 4.00000)
3.10805 8.91441 4.42750 -0.00920 -0.00013 -2.73197 ( -0.08975 4.00000)
3.06805 7.13154 9.48240 0.00914 0.00018 -2.73173 ( -0.08975 4.00000)
4.64817 8.02298 1.89353 -0.00580 0.00004 -2.80413 ( -0.08959 4.00000)
4.61598 8.02298 6.94843 0.00575 0.00006 -2.80418 ( -0.08959 4.00000)
7.74012 0.89144 4.42750 -0.00920 -0.00012 -2.73199 ( -0.08975 4.00000)
7.70013 4.45721 9.48240 0.00912 0.00024 -2.73187 ( -0.08975 4.00000)
6.19219 0.00000 1.89353 -0.00590 -0.00013 -2.80428 ( -0.08959 4.00000)
6.16001 0.00000 6.94843 0.00578 0.00016 -2.80413 ( -0.08959 4.00000)
6.19610 3.56576 4.42750 -0.00913 -0.00016 -2.73195 ( -0.08975 4.00000)
6.15610 1.78289 9.48240 0.00913 0.00029 -2.73179 ( -0.08975 4.00000)
7.73622 2.67433 1.89353 -0.00579 0.00003 -2.80418 ( -0.08959 4.00000)
7.70403 2.67433 6.94843 0.00573 0.00014 -2.80416 ( -0.08959 4.00000)
7.74012 6.24009 4.42750 -0.00917 -0.00019 -2.73181 ( -0.08975 4.00000)
7.70013 9.80586 9.48240 0.00922 0.00007 -2.73175 ( -0.08975 4.00000)
6.19219 5.34865 1.89353 -0.00578 -0.00002 -2.80404 ( -0.08959 4.00000)
6.16001 5.34865 6.94843 0.00575 0.00003 -2.80405 ( -0.08959 4.00000)
6.19610 8.91441 4.42750 -0.00917 -0.00011 -2.73191 ( -0.08975 4.00000)
6.15610 7.13154 9.48240 0.00916 0.00018 -2.73184 ( -0.08975 4.00000)
7.73622 8.02298 1.89353 -0.00582 -0.00005 -2.80421 ( -0.08959 4.00000)
7.70403 8.02298 6.94843 0.00593 0.00029 -2.80423 ( -0.08959 4.00000)
10.82817 0.89144 4.42750 -0.00914 -0.00019 -2.73186 ( -0.08975 4.00000)
10.78818 4.45721 9.48240 0.00920 0.00007 -2.73169 ( -0.08975 4.00000)
9.28024 0.00000 1.89353 -0.00579 0.00002 -2.80426 ( -0.08959 4.00000)
9.24806 0.00000 6.94843 0.00570 0.00004 -2.80423 ( -0.08959 4.00000)
9.28415 3.56576 4.42750 -0.00904 -0.00013 -2.73181 ( -0.08975 4.00000)
9.24415 1.78289 9.48240 0.00912 0.00025 -2.73197 ( -0.08975 4.00000)
10.82427 2.67433 1.89353 -0.00582 -0.00002 -2.80415 ( -0.08959 4.00000)
10.79208 2.67433 6.94843 0.00589 0.00018 -2.80431 ( -0.08959 4.00000)
10.82817 6.24009 4.42750 -0.00919 -0.00015 -2.73189 ( -0.08975 4.00000)
10.78818 9.80586 9.48240 0.00918 0.00020 -2.73190 ( -0.08975 4.00000)
9.28024 5.34865 1.89353 -0.00585 -0.00013 -2.80418 ( -0.08959 4.00000)
9.24806 5.34865 6.94843 0.00584 0.00009 -2.80401 ( -0.08959 4.00000)
9.28415 8.91441 4.42750 -0.00920 -0.00012 -2.73197 ( -0.08975 4.00000)
9.24415 7.13154 9.48240 0.00907 0.00024 -2.73186 ( -0.08975 4.00000)
10.82427 8.02298 1.89353 -0.00582 -0.00004 -2.80415 ( -0.08959 4.00000)
10.79208 8.02298 6.94843 0.00586 0.00003 -2.80412 ( -0.08959 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00018 0.00243 0.09014
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.015281 0.002384 -0.000000
0.002373 7.005685 -0.000044
-0.000004 -0.000028 7.305800
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.015281 0.002384 -0.000000
0.002373 7.005685 -0.000044
-0.000004 -0.000028 7.305800
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00102 0.00061 0.00063 0.00027 -0.23458 48.66952
y 0.00014 -0.00008 0.00008 0.00027 48.57369 -0.23534
z 43.45953 43.48612 -81.61022 -0.33178 -0.00185 -0.00010
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00001 0.00001 0.00001 0.00000 -0.00281 0.58372
y 0.00000 -0.00000 0.00000 0.00000 0.58257 -0.00282
z 0.52124 0.52156 -0.97880 -0.00398 -0.00002 -0.00000
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 2.67259 0.00623 0.00006
2 0.00632 2.67032 0.00026
3 0.00761 -0.00010 2.62932
ion 2
1 2.67258 0.00626 -0.00011
2 0.00623 2.67032 -0.00022
3 -0.00760 0.00004 2.62923
ion 3
1 2.68110 -0.00424 -0.01597
2 -0.00419 2.67807 0.00008
3 0.01124 -0.00006 2.90817
ion 4
1 2.68098 -0.00424 0.01593
2 -0.00419 2.67808 -0.00013
3 -0.01114 0.00011 2.90820
ion 5
1 2.67264 0.00625 0.00011
2 0.00623 2.67032 0.00028
3 0.00761 0.00002 2.62927
ion 6
1 2.67258 0.00627 -0.00009
2 0.00627 2.67026 -0.00026
3 -0.00761 0.00008 2.62923
ion 7
1 2.68106 -0.00418 -0.01593
2 -0.00421 2.67814 0.00007
3 0.01124 -0.00005 2.90816
ion 8
1 2.68119 -0.00423 0.01596
2 -0.00424 2.67807 -0.00011
3 -0.01122 0.00010 2.90818
ion 9
1 2.67258 0.00631 0.00011
2 0.00625 2.67033 0.00025
3 0.00759 -0.00006 2.62921
ion 10
1 2.67259 0.00624 -0.00011
2 0.00626 2.67030 -0.00029
3 -0.00754 0.00004 2.62922
ion 11
1 2.68107 -0.00422 -0.01588
2 -0.00418 2.67805 0.00006
3 0.01118 -0.00014 2.90826
ion 12
1 2.68118 -0.00423 0.01595
2 -0.00422 2.67806 -0.00012
3 -0.01123 -0.00002 2.90823
ion 13
1 2.67256 0.00624 0.00015
2 0.00622 2.67031 0.00021
3 0.00759 -0.00010 2.62916
ion 14
1 2.67256 0.00627 -0.00009
2 0.00623 2.67030 -0.00026
3 -0.00763 -0.00001 2.62935
ion 15
1 2.68108 -0.00421 -0.01596
2 -0.00420 2.67800 0.00013
3 0.01128 -0.00010 2.90820
ion 16
1 2.68099 -0.00424 0.01590
2 -0.00418 2.67806 -0.00013
3 -0.01117 0.00012 2.90823
ion 17
1 2.67254 0.00624 0.00017
2 0.00623 2.67031 0.00026
3 0.00756 -0.00008 2.62923
ion 18
1 2.67260 0.00626 -0.00013
2 0.00626 2.67031 -0.00017
3 -0.00757 0.00006 2.62924
ion 19
1 2.68107 -0.00420 -0.01588
2 -0.00422 2.67806 0.00012
3 0.01118 -0.00010 2.90817
ion 20
1 2.68117 -0.00423 0.01597
2 -0.00420 2.67809 -0.00012
3 -0.01128 0.00007 2.90817
ion 21
1 2.67259 0.00627 0.00016
2 0.00624 2.67030 0.00026
3 0.00757 -0.00007 2.62926
ion 22
1 2.67253 0.00623 -0.00010
2 0.00620 2.67025 -0.00024
3 -0.00764 0.00007 2.62927
ion 23
1 2.68105 -0.00428 -0.01598
2 -0.00415 2.67817 0.00005
3 0.01129 -0.00005 2.90813
ion 24
1 2.68098 -0.00421 0.01592
2 -0.00421 2.67805 -0.00016
3 -0.01119 0.00009 2.90819
ion 25
1 2.67258 0.00623 0.00009
2 0.00623 2.67033 0.00022
3 0.00760 -0.00009 2.62928
ion 26
1 2.67251 0.00626 -0.00012
2 0.00622 2.67026 -0.00026
3 -0.00759 0.00003 2.62926
ion 27
1 2.68106 -0.00426 -0.01592
2 -0.00419 2.67806 0.00001
3 0.01124 -0.00009 2.90818
ion 28
1 2.68099 -0.00423 0.01593
2 -0.00418 2.67809 -0.00012
3 -0.01117 0.00003 2.90823
ion 29
1 2.67257 0.00625 0.00004
2 0.00622 2.67027 0.00024
3 0.00754 -0.00007 2.62925
ion 30
1 2.67261 0.00622 -0.00009
2 0.00625 2.67035 -0.00026
3 -0.00755 0.00001 2.62924
ion 31
1 2.68109 -0.00418 -0.01590
2 -0.00419 2.67802 0.00015
3 0.01119 -0.00007 2.90823
ion 32
1 2.68116 -0.00420 0.01596
2 -0.00422 2.67811 -0.00005
3 -0.01127 0.00004 2.90819
ion 33
1 2.67260 0.00618 0.00011
2 0.00626 2.67032 0.00021
3 0.00759 -0.00004 2.62930
ion 34
1 2.67254 0.00625 -0.00016
2 0.00626 2.67029 -0.00021
3 -0.00763 0.00002 2.62925
ion 35
1 2.68107 -0.00426 -0.01598
2 -0.00419 2.67806 0.00010
3 0.01121 -0.00010 2.90815
ion 36
1 2.68099 -0.00425 0.01591
2 -0.00422 2.67807 -0.00014
3 -0.01125 0.00013 2.90819
ion 37
1 2.67258 0.00623 0.00011
2 0.00624 2.67027 0.00025
3 0.00761 -0.00002 2.62925
ion 38
1 2.67256 0.00625 -0.00010
2 0.00627 2.67028 -0.00023
3 -0.00759 0.00008 2.62926
ion 39
1 2.68108 -0.00421 -0.01595
2 -0.00418 2.67812 0.00010
3 0.01120 -0.00007 2.90817
ion 40
1 2.68118 -0.00422 0.01594
2 -0.00419 2.67805 -0.00012
3 -0.01127 0.00011 2.90817
ion 41
1 2.67260 0.00624 0.00018
2 0.00624 2.67031 0.00025
3 0.00756 -0.00006 2.62915
ion 42
1 2.67263 0.00628 -0.00010
2 0.00625 2.67030 -0.00028
3 -0.00752 0.00001 2.62924
ion 43
1 2.68106 -0.00423 -0.01588
2 -0.00420 2.67807 0.00004
3 0.01120 -0.00013 2.90823
ion 44
1 2.68118 -0.00422 0.01595
2 -0.00419 2.67808 -0.00011
3 -0.01127 0.00001 2.90821
ion 45
1 2.67255 0.00629 0.00017
2 0.00619 2.67035 0.00018
3 0.00755 -0.00011 2.62920
ion 46
1 2.67252 0.00624 -0.00011
2 0.00621 2.67034 -0.00021
3 -0.00764 -0.00002 2.62928
ion 47
1 2.68110 -0.00421 -0.01601
2 -0.00421 2.67803 0.00009
3 0.01130 -0.00004 2.90815
ion 48
1 2.68100 -0.00423 0.01588
2 -0.00416 2.67807 -0.00013
3 -0.01117 0.00010 2.90820
ion 49
1 2.67259 0.00626 0.00016
2 0.00625 2.67033 0.00025
3 0.00759 -0.00006 2.62923
ion 50
1 2.67259 0.00622 -0.00008
2 0.00625 2.67036 -0.00018
3 -0.00749 0.00003 2.62925
ion 51
1 2.68106 -0.00421 -0.01590
2 -0.00425 2.67810 0.00010
3 0.01118 -0.00010 2.90819
ion 52
1 2.68118 -0.00421 0.01598
2 -0.00421 2.67809 -0.00013
3 -0.01125 0.00004 2.90819
ion 53
1 2.67259 0.00629 0.00016
2 0.00623 2.67031 0.00026
3 0.00760 -0.00003 2.62926
ion 54
1 2.67252 0.00624 -0.00013
2 0.00622 2.67027 -0.00024
3 -0.00761 0.00004 2.62924
ion 55
1 2.68110 -0.00426 -0.01600
2 -0.00422 2.67816 0.00004
3 0.01130 -0.00001 2.90814
ion 56
1 2.68100 -0.00425 0.01593
2 -0.00419 2.67811 -0.00018
3 -0.01121 0.00011 2.90821
ion 57
1 2.67260 0.00626 0.00005
2 0.00626 2.67031 0.00023
3 0.00760 -0.00009 2.62923
ion 58
1 2.67249 0.00626 -0.00014
2 0.00624 2.67028 -0.00033
3 -0.00757 0.00004 2.62923
ion 59
1 2.68108 -0.00424 -0.01593
2 -0.00420 2.67807 0.00003
3 0.01124 -0.00011 2.90820
ion 60
1 2.68099 -0.00423 0.01589
2 -0.00416 2.67805 -0.00014
3 -0.01117 0.00003 2.90823
ion 61
1 2.67259 0.00623 0.00008
2 0.00625 2.67028 0.00022
3 0.00759 -0.00006 2.62922
ion 62
1 2.67261 0.00623 -0.00007
2 0.00626 2.67031 -0.00025
3 -0.00760 0.00004 2.62929
ion 63
1 2.68110 -0.00418 -0.01590
2 -0.00424 2.67798 0.00012
3 0.01123 -0.00010 2.90820
ion 64
1 2.68118 -0.00423 0.01595
2 -0.00421 2.67809 -0.00010
3 -0.01123 0.00001 2.90821
ion 65
1 -2.69941 0.00038 -0.00510
2 0.00013 -2.69671 0.00007
3 -0.00919 -0.00024 -2.73259
ion 66
1 -2.69949 0.00015 0.00507
2 0.00014 -2.69667 -0.00007
3 0.00916 0.00018 -2.73259
ion 67
1 -2.65421 -0.00226 -0.01031
2 -0.00223 -2.65158 -0.00014
3 -0.00589 -0.00016 -2.80503
ion 68
1 -2.65427 -0.00222 0.01040
2 -0.00222 -2.65174 0.00014
3 0.00591 0.00009 -2.80493
ion 69
1 -2.69941 0.00040 -0.00517
2 0.00021 -2.69667 0.00016
3 -0.00916 -0.00013 -2.73252
ion 70
1 -2.69955 0.00032 0.00504
2 0.00024 -2.69674 -0.00015
3 0.00906 0.00015 -2.73254
ion 71
1 -2.65425 -0.00230 -0.01034
2 -0.00227 -2.65149 -0.00017
3 -0.00581 -0.00003 -2.80488
ion 72
1 -2.65418 -0.00235 0.01028
2 -0.00219 -2.65172 0.00005
3 0.00585 0.00011 -2.80483
ion 73
1 -2.69940 0.00014 -0.00502
2 0.00025 -2.69677 0.00013
3 -0.00917 -0.00021 -2.73253
ion 74
1 -2.69954 0.00023 0.00510
2 0.00026 -2.69675 -0.00006
3 0.00917 0.00013 -2.73241
ion 75
1 -2.65414 -0.00229 -0.01041
2 -0.00231 -2.65142 -0.00005
3 -0.00579 -0.00005 -2.80483
ion 76
1 -2.65420 -0.00229 0.01029
2 -0.00223 -2.65169 0.00020
3 0.00581 -0.00001 -2.80469
ion 77
1 -2.69936 0.00008 -0.00508
2 0.00015 -2.69680 0.00009
3 -0.00913 -0.00016 -2.73264
ion 78
1 -2.69951 0.00020 0.00508
2 0.00013 -2.69677 -0.00009
3 0.00910 0.00021 -2.73255
ion 79
1 -2.65408 -0.00229 -0.01029
2 -0.00224 -2.65159 -0.00010
3 -0.00584 -0.00012 -2.80487
ion 80
1 -2.65423 -0.00211 0.01036
2 -0.00220 -2.65169 0.00012
3 0.00593 0.00030 -2.80481
ion 81
1 -2.69941 0.00004 -0.00501
2 0.00020 -2.69681 0.00008
3 -0.00906 -0.00018 -2.73256
ion 82
1 -2.69955 0.00027 0.00500
2 0.00027 -2.69684 -0.00002
3 0.00920 0.00015 -2.73247
ion 83
1 -2.65416 -0.00232 -0.01040
2 -0.00241 -2.65144 0.00002
3 -0.00586 -0.00002 -2.80487
ion 84
1 -2.65417 -0.00227 0.01028
2 -0.00224 -2.65171 0.00013
3 0.00578 -0.00003 -2.80492
ion 85
1 -2.69939 0.00010 -0.00503
2 0.00021 -2.69683 0.00002
3 -0.00914 -0.00017 -2.73259
ion 86
1 -2.69949 0.00020 0.00510
2 0.00007 -2.69671 -0.00007
3 0.00913 0.00028 -2.73269
ion 87
1 -2.65421 -0.00227 -0.01022
2 -0.00221 -2.65170 -0.00018
3 -0.00588 -0.00009 -2.80496
ion 88
1 -2.65424 -0.00210 0.01038
2 -0.00216 -2.65175 0.00015
3 0.00588 0.00023 -2.80506
ion 89
1 -2.69941 0.00041 -0.00510
2 0.00017 -2.69677 0.00002
3 -0.00919 -0.00017 -2.73258
ion 90
1 -2.69949 0.00019 0.00506
2 0.00016 -2.69678 -0.00000
3 0.00916 0.00016 -2.73253
ion 91
1 -2.65414 -0.00224 -0.01027
2 -0.00218 -2.65154 -0.00012
3 -0.00587 -0.00013 -2.80486
ion 92
1 -2.65427 -0.00219 0.01038
2 -0.00217 -2.65175 0.00023
3 0.00587 0.00012 -2.80486
ion 93
1 -2.69943 0.00037 -0.00513
2 0.00021 -2.69677 0.00009
3 -0.00920 -0.00015 -2.73267
ion 94
1 -2.69955 0.00027 0.00506
2 0.00025 -2.69687 -0.00011
3 0.00914 0.00017 -2.73243
ion 95
1 -2.65415 -0.00226 -0.01039
2 -0.00230 -2.65141 -0.00022
3 -0.00580 0.00002 -2.80484
ion 96
1 -2.65422 -0.00232 0.01026
2 -0.00224 -2.65164 0.00018
3 0.00575 0.00004 -2.80488
ion 97
1 -2.69940 0.00038 -0.00511
2 0.00024 -2.69670 0.00009
3 -0.00920 -0.00014 -2.73269
ion 98
1 -2.69951 0.00017 0.00507
2 0.00015 -2.69670 -0.00007
3 0.00912 0.00022 -2.73258
ion 99
1 -2.65415 -0.00226 -0.01033
2 -0.00219 -2.65160 -0.00011
3 -0.00589 -0.00015 -2.80499
ion 100
1 -2.65428 -0.00216 0.01039
2 -0.00221 -2.65168 0.00025
3 0.00578 0.00014 -2.80484
ion 101
1 -2.69941 0.00037 -0.00516
2 0.00019 -2.69675 0.00012
3 -0.00912 -0.00018 -2.73266
ion 102
1 -2.69951 0.00027 0.00501
2 0.00021 -2.69677 -0.00005
3 0.00913 0.00027 -2.73250
ion 103
1 -2.65420 -0.00223 -0.01027
2 -0.00227 -2.65147 -0.00016
3 -0.00579 0.00001 -2.80488
ion 104
1 -2.65417 -0.00231 0.01026
2 -0.00216 -2.65176 0.00013
3 0.00573 0.00013 -2.80486
ion 105
1 -2.69937 0.00011 -0.00504
2 0.00020 -2.69681 0.00015
3 -0.00916 -0.00021 -2.73252
ion 106
1 -2.69953 0.00025 0.00505
2 0.00025 -2.69681 -0.00001
3 0.00922 0.00005 -2.73245
ion 107
1 -2.65420 -0.00234 -0.01038
2 -0.00229 -2.65144 -0.00007
3 -0.00578 -0.00003 -2.80474
ion 108
1 -2.65417 -0.00235 0.01026
2 -0.00225 -2.65171 0.00015
3 0.00575 0.00001 -2.80475
ion 109
1 -2.69945 0.00015 -0.00499
2 0.00017 -2.69677 0.00010
3 -0.00917 -0.00013 -2.73262
ion 110
1 -2.69950 0.00024 0.00505
2 0.00014 -2.69677 -0.00007
3 0.00916 0.00016 -2.73254
ion 111
1 -2.65415 -0.00223 -0.01024
2 -0.00217 -2.65164 -0.00013
3 -0.00582 -0.00007 -2.80492
ion 112
1 -2.65419 -0.00217 0.01033
2 -0.00222 -2.65159 0.00018
3 0.00594 0.00027 -2.80494
ion 113
1 -2.69939 0.00013 -0.00498
2 0.00022 -2.69676 0.00006
3 -0.00913 -0.00021 -2.73256
ion 114
1 -2.69957 0.00021 0.00507
2 0.00023 -2.69684 -0.00007
3 0.00921 0.00005 -2.73239
ion 115
1 -2.65415 -0.00230 -0.01040
2 -0.00233 -2.65141 -0.00008
3 -0.00579 -0.00000 -2.80496
ion 116
1 -2.65421 -0.00230 0.01028
2 -0.00220 -2.65173 0.00012
3 0.00570 0.00002 -2.80493
ion 117
1 -2.69945 0.00009 -0.00499
2 0.00021 -2.69679 0.00007
3 -0.00904 -0.00015 -2.73251
ion 118
1 -2.69951 0.00017 0.00512
2 0.00010 -2.69673 -0.00003
3 0.00912 0.00023 -2.73268
ion 119
1 -2.65416 -0.00225 -0.01027
2 -0.00217 -2.65159 -0.00023
3 -0.00582 -0.00003 -2.80485
ion 120
1 -2.65417 -0.00210 0.01038
2 -0.00225 -2.65173 0.00010
3 0.00589 0.00017 -2.80501
ion 121
1 -2.69937 0.00038 -0.00510
2 0.00015 -2.69677 0.00005
3 -0.00918 -0.00017 -2.73259
ion 122
1 -2.69948 0.00018 0.00508
2 0.00019 -2.69673 -0.00006
3 0.00919 0.00018 -2.73260
ion 123
1 -2.65417 -0.00222 -0.01027
2 -0.00221 -2.65161 -0.00011
3 -0.00585 -0.00015 -2.80488
ion 124
1 -2.65421 -0.00224 0.01036
2 -0.00222 -2.65169 0.00018
3 0.00584 0.00008 -2.80471
ion 125
1 -2.69944 0.00035 -0.00513
2 0.00021 -2.69674 0.00009
3 -0.00920 -0.00014 -2.73267
ion 126
1 -2.69957 0.00023 0.00504
2 0.00026 -2.69682 -0.00010
3 0.00907 0.00022 -2.73257
ion 127
1 -2.65415 -0.00232 -0.01037
2 -0.00233 -2.65141 -0.00020
3 -0.00582 -0.00006 -2.80485
ion 128
1 -2.65420 -0.00233 0.01026
2 -0.00223 -2.65164 0.00014
3 0.00586 0.00001 -2.80482
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 11367.0186: real time 11382.6909
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): 11411.033
User time (sec): 11271.587
System time (sec): 139.447
Elapsed time (sec): 11429.145
Maximum memory used (kb): 11813016.
Average memory used (kb): N/A
Minor page faults: 24849598
Major page faults: 0
Voluntary context switches: 215010
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