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ufo/test/raman-extract/0/2/OUTCAR
chn f871c28768 修改拉曼输出文件布局
2024-12-22 15:53:11 +08:00

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vasp.6.4.2 20Jul23 (build Jun 11 2024 05:00:41) complex
executed on LinuxNV date 2024.11.22 21:39:12
running 1 mpi-ranks, with 1 threads/rank, on 1 nodes
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
OpenACC runtime initialized ... 1 GPUs detected
--------------------------------------------------------------------------------------------------------
INCAR:
LWAVE = F
LCHARG = F
LELF = F
LEPSILON = T
LCALCEPS = F
PREC = Accurate
EDIFF = 1E-9
ISIF = 3
IBRION = -1
ISMEAR = 0
VOSKOWN = 1
ISYM = 0
LREAL = F
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
VRHFIN =Si: s2p2
LEXCH = PE
EATOM = 103.0669 eV, 7.5752 Ry
TITEL = PAW_PBE Si 05Jan2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 28.085; ZVAL = 4.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A)
ENMAX = 245.345; ENMIN = 184.009 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 322.069
DEXC = 0.000
RMAX = 1.950 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.993 radius for radial grids
RDEPT = 1.837 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -1785.8828 2.0000
2 0 0.50 -139.4969 2.0000
2 1 1.50 -95.5546 6.0000
3 0 0.50 -10.8127 2.0000
3 1 0.50 -4.0811 2.0000
3 2 1.50 -4.0817 0.0000
Description
l E TYP RCUT TYP RCUT
0 -10.8127223 23 1.900
0 -7.6451159 23 1.900
1 -4.0811372 23 1.900
1 2.4879257 23 1.900
2 -4.0817478 7 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
VRHFIN =C: s2p2
LEXCH = PE
EATOM = 147.1560 eV, 10.8157 Ry
TITEL = PAW_PBE C 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 12.011; ZVAL = 4.000 mass and valenz
RCORE = 1.500 outmost cutoff radius
RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 644.873
DEXC = 0.000
RMAX = 1.529 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.501 radius for radial grids
RDEPT = 1.300 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -273.3789 2.0000
2 0 0.50 -13.7508 2.0000
2 1 0.50 -5.2854 2.0000
3 2 1.50 -5.4423 0.0000
Description
l E TYP RCUT TYP RCUT
0 -13.7508458 23 1.200
0 -8.2022199 23 1.200
1 -5.2854383 23 1.500
1 34.0145650 23 1.500
2 -5.4423304 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: some random comment to make VASP happy
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
VTST: version 4.1, (05/19/21)
CHAIN: initializing optimizer
OPT: Using VASP Dynamics algorithm
CHAIN: Read ICHAIN 0
POSCAR: some random comment to make VASP happy
positions in direct lattice
No initial velocities read in
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.083 0.252- 71 1.89 67 1.89 83 1.89 65 1.90 5 3.09 21 3.09 13 3.09 29 3.09
17 3.09 49 3.09 8 3.09 4 3.09 20 3.09 3 3.09 19 3.09 7 3.09
2 0.125 0.417 0.752- 76 1.89 92 1.89 72 1.89 66 1.90 6 3.09 14 3.09 22 3.09 30 3.09
18 3.09 50 3.09 7 3.09 11 3.09 27 3.09 12 3.09 28 3.09 8 3.09
3 0.000 0.000 0.002- 74 1.89 122 1.89 70 1.89 67 1.90 15 3.09 63 3.09 19 3.09 51 3.09
7 3.09 55 3.09 10 3.09 58 3.09 6 3.09 1 3.09 49 3.09 13 3.09
4 0.000 1.000 0.502- 65 1.89 113 1.89 77 1.89 68 1.90 8 3.09 56 3.09 16 3.09 64 3.09
20 3.09 52 3.09 13 3.09 1 3.09 49 3.09 10 3.09 58 3.09 6 3.09
5 0.000 0.333 0.252- 71 1.89 119 1.89 75 1.89 69 1.90 1 3.09 49 3.09 9 3.09 57 3.09
21 3.09 53 3.09 12 3.09 8 3.09 56 3.09 7 3.09 55 3.09 11 3.09
6 0.000 0.167 0.752- 72 1.89 120 1.89 68 1.89 70 1.90 2 3.09 10 3.09 50 3.09 58 3.09
22 3.09 54 3.09 3 3.09 7 3.09 55 3.09 8 3.09 56 3.09 4 3.09
7 0.125 0.250 0.002- 70 1.89 86 1.89 66 1.89 71 1.90 11 3.09 27 3.09 23 3.09 55 3.09
3 3.09 19 3.09 2 3.09 6 3.09 22 3.09 5 3.09 21 3.09 1 3.09
8 0.125 0.250 0.502- 65 1.89 69 1.89 85 1.89 72 1.90 4 3.09 20 3.09 12 3.09 28 3.09
24 3.09 56 3.09 1 3.09 5 3.09 21 3.09 6 3.09 22 3.09 2 3.09
9 0.125 0.583 0.252- 75 1.89 91 1.89 79 1.89 73 1.90 5 3.09 13 3.09 21 3.09 29 3.09
25 3.09 57 3.09 16 3.09 12 3.09 28 3.09 11 3.09 27 3.09 15 3.09
10 0.125 0.917 0.752- 68 1.89 84 1.89 80 1.89 74 1.90 6 3.09 14 3.09 22 3.09 30 3.09
26 3.09 58 3.09 15 3.09 3 3.09 19 3.09 4 3.09 20 3.09 16 3.09
11 0.000 0.500 0.002- 66 1.89 114 1.89 78 1.89 75 1.90 7 3.09 15 3.09 55 3.09 63 3.09
27 3.09 59 3.09 14 3.09 2 3.09 50 3.09 9 3.09 57 3.09 5 3.09
12 0.000 0.500 0.502- 73 1.89 121 1.89 69 1.89 76 1.90 8 3.09 16 3.09 56 3.09 64 3.09
28 3.09 60 3.09 5 3.09 9 3.09 57 3.09 2 3.09 50 3.09 14 3.09
13 0.000 0.833 0.252- 79 1.89 127 1.89 67 1.89 77 1.90 9 3.09 57 3.09 1 3.09 49 3.09
29 3.09 61 3.09 4 3.09 16 3.09 64 3.09 15 3.09 63 3.09 3 3.09
14 0.000 0.667 0.752- 80 1.89 128 1.89 76 1.89 78 1.90 2 3.09 10 3.09 50 3.09 58 3.09
30 3.09 62 3.09 11 3.09 15 3.09 63 3.09 16 3.09 64 3.09 12 3.09
15 0.125 0.750 0.002- 78 1.89 94 1.89 74 1.89 79 1.90 3 3.09 19 3.09 11 3.09 27 3.09
31 3.09 63 3.09 10 3.09 14 3.09 30 3.09 13 3.09 29 3.09 9 3.09
16 0.125 0.750 0.502- 77 1.89 93 1.89 73 1.89 80 1.90 12 3.09 28 3.09 4 3.09 20 3.09
32 3.09 64 3.09 9 3.09 13 3.09 29 3.09 14 3.09 30 3.09 10 3.09
17 0.375 0.083 0.252- 87 1.89 83 1.89 99 1.89 81 1.90 21 3.09 37 3.09 29 3.09 45 3.09
1 3.09 33 3.09 24 3.09 20 3.09 36 3.09 35 3.09 19 3.09 23 3.09
18 0.375 0.417 0.752- 92 1.89 108 1.89 88 1.89 82 1.90 22 3.09 30 3.09 38 3.09 46 3.09
2 3.09 34 3.09 23 3.09 43 3.09 27 3.09 44 3.09 28 3.09 24 3.09
19 0.250 0.000 0.002- 74 1.89 90 1.89 86 1.89 83 1.90 15 3.09 31 3.09 3 3.09 35 3.09
7 3.09 23 3.09 10 3.09 26 3.09 22 3.09 17 3.09 1 3.09 29 3.09
20 0.250 1.000 0.502- 65 1.89 81 1.89 93 1.89 84 1.90 8 3.09 24 3.09 16 3.09 32 3.09
4 3.09 36 3.09 29 3.09 1 3.09 17 3.09 26 3.09 10 3.09 22 3.09
21 0.250 0.333 0.252- 71 1.89 87 1.89 91 1.89 85 1.90 1 3.09 17 3.09 9 3.09 25 3.09
5 3.09 37 3.09 28 3.09 24 3.09 8 3.09 7 3.09 23 3.09 27 3.09
22 0.250 0.167 0.752- 72 1.89 88 1.89 84 1.89 86 1.90 2 3.09 10 3.09 18 3.09 26 3.09
6 3.09 38 3.09 19 3.09 7 3.09 23 3.09 8 3.09 24 3.09 20 3.09
23 0.375 0.250 0.002- 86 1.89 102 1.89 82 1.89 87 1.90 27 3.09 43 3.09 39 3.09 7 3.09
19 3.09 35 3.09 18 3.09 22 3.09 38 3.09 37 3.09 21 3.09 17 3.09
24 0.375 0.250 0.502- 81 1.89 85 1.89 101 1.89 88 1.90 20 3.09 36 3.09 28 3.09 44 3.09
40 3.09 8 3.09 17 3.09 21 3.09 37 3.09 22 3.09 38 3.09 18 3.09
25 0.375 0.583 0.252- 91 1.89 107 1.89 95 1.89 89 1.90 21 3.09 29 3.09 37 3.09 45 3.09
41 3.09 9 3.09 32 3.09 44 3.09 28 3.09 27 3.09 43 3.09 31 3.09
26 0.375 0.917 0.752- 84 1.89 100 1.89 96 1.89 90 1.90 22 3.09 30 3.09 38 3.09 46 3.09
42 3.09 10 3.09 31 3.09 35 3.09 19 3.09 36 3.09 20 3.09 32 3.09
27 0.250 0.500 0.002- 66 1.89 82 1.89 94 1.89 91 1.90 7 3.09 15 3.09 23 3.09 31 3.09
11 3.09 43 3.09 30 3.09 2 3.09 18 3.09 25 3.09 9 3.09 21 3.09
28 0.250 0.500 0.502- 73 1.89 89 1.89 85 1.89 92 1.90 8 3.09 16 3.09 24 3.09 32 3.09
12 3.09 44 3.09 21 3.09 9 3.09 25 3.09 18 3.09 2 3.09 30 3.09
29 0.250 0.833 0.252- 79 1.89 95 1.89 83 1.89 93 1.90 9 3.09 25 3.09 17 3.09 1 3.09
13 3.09 45 3.09 20 3.09 32 3.09 16 3.09 15 3.09 31 3.09 19 3.09
30 0.250 0.667 0.752- 80 1.89 96 1.89 92 1.89 94 1.90 2 3.09 10 3.09 18 3.09 26 3.09
14 3.09 46 3.09 27 3.09 31 3.09 15 3.09 32 3.09 16 3.09 28 3.09
31 0.375 0.750 0.002- 94 1.89 110 1.89 90 1.89 95 1.90 19 3.09 35 3.09 27 3.09 43 3.09
15 3.09 47 3.09 26 3.09 46 3.09 30 3.09 29 3.09 45 3.09 25 3.09
32 0.375 0.750 0.502- 93 1.89 109 1.89 89 1.89 96 1.90 28 3.09 44 3.09 36 3.09 20 3.09
16 3.09 48 3.09 25 3.09 45 3.09 29 3.09 46 3.09 30 3.09 26 3.09
33 0.625 0.083 0.252- 103 1.89 99 1.89 115 1.89 97 1.90 37 3.09 53 3.09 45 3.09 61 3.09
17 3.09 49 3.09 40 3.09 36 3.09 52 3.09 51 3.09 35 3.09 39 3.09
34 0.625 0.417 0.752- 108 1.89 124 1.89 104 1.89 98 1.90 38 3.09 46 3.09 54 3.09 62 3.09
18 3.09 50 3.09 39 3.09 59 3.09 43 3.09 60 3.09 44 3.09 40 3.09
35 0.500 0.000 0.002- 90 1.89 106 1.89 102 1.89 99 1.90 31 3.09 47 3.09 19 3.09 51 3.09
23 3.09 39 3.09 26 3.09 42 3.09 38 3.09 33 3.09 17 3.09 45 3.09
36 0.500 1.000 0.502- 81 1.89 97 1.89 109 1.89 100 1.90 24 3.09 40 3.09 32 3.09 48 3.09
20 3.09 52 3.09 45 3.09 17 3.09 33 3.09 42 3.09 26 3.09 38 3.09
37 0.500 0.333 0.252- 87 1.89 103 1.89 107 1.89 101 1.90 17 3.09 33 3.09 25 3.09 41 3.09
21 3.09 53 3.09 44 3.09 40 3.09 24 3.09 23 3.09 39 3.09 43 3.09
38 0.500 0.167 0.752- 88 1.89 104 1.89 100 1.89 102 1.90 18 3.09 26 3.09 34 3.09 42 3.09
22 3.09 54 3.09 35 3.09 23 3.09 39 3.09 24 3.09 40 3.09 36 3.09
39 0.625 0.250 0.002- 102 1.89 118 1.89 98 1.89 103 1.90 43 3.09 59 3.09 55 3.09 23 3.09
35 3.09 51 3.09 34 3.09 38 3.09 54 3.09 53 3.09 37 3.09 33 3.09
40 0.625 0.250 0.502- 97 1.89 101 1.89 117 1.89 104 1.90 36 3.09 52 3.09 44 3.09 60 3.09
56 3.09 24 3.09 33 3.09 37 3.09 53 3.09 38 3.09 54 3.09 34 3.09
41 0.625 0.583 0.252- 107 1.89 123 1.89 111 1.89 105 1.90 37 3.09 45 3.09 53 3.09 61 3.09
57 3.09 25 3.09 48 3.09 60 3.09 44 3.09 43 3.09 59 3.09 47 3.09
42 0.625 0.917 0.752- 100 1.89 116 1.89 112 1.89 106 1.90 38 3.09 46 3.09 54 3.09 62 3.09
58 3.09 26 3.09 47 3.09 51 3.09 35 3.09 52 3.09 36 3.09 48 3.09
43 0.500 0.500 0.002- 82 1.89 98 1.89 110 1.89 107 1.90 23 3.09 31 3.09 39 3.09 47 3.09
27 3.09 59 3.09 46 3.09 18 3.09 34 3.09 41 3.09 25 3.09 37 3.09
44 0.500 0.500 0.502- 89 1.89 105 1.89 101 1.89 108 1.90 24 3.09 32 3.09 40 3.09 48 3.09
28 3.09 60 3.09 37 3.09 25 3.09 41 3.09 34 3.09 18 3.09 46 3.09
45 0.500 0.833 0.252- 95 1.89 111 1.89 99 1.89 109 1.90 25 3.09 41 3.09 33 3.09 17 3.09
29 3.09 61 3.09 36 3.09 48 3.09 32 3.09 31 3.09 47 3.09 35 3.09
46 0.500 0.667 0.752- 96 1.89 112 1.89 108 1.89 110 1.90 18 3.09 26 3.09 34 3.09 42 3.09
30 3.09 62 3.09 43 3.09 47 3.09 31 3.09 48 3.09 32 3.09 44 3.09
47 0.625 0.750 0.002- 110 1.89 126 1.89 106 1.89 111 1.90 35 3.09 51 3.09 43 3.09 59 3.09
31 3.09 63 3.09 42 3.09 62 3.09 46 3.09 45 3.09 61 3.09 41 3.09
48 0.625 0.750 0.502- 109 1.89 125 1.89 105 1.89 112 1.90 44 3.09 60 3.09 52 3.09 36 3.09
32 3.09 64 3.09 41 3.09 61 3.09 45 3.09 62 3.09 46 3.09 42 3.09
49 0.875 0.083 0.252- 119 1.89 115 1.89 67 1.89 113 1.90 53 3.09 5 3.09 61 3.09 13 3.09
1 3.09 33 3.09 56 3.09 52 3.09 4 3.09 51 3.09 3 3.09 55 3.09
50 0.875 0.417 0.752- 124 1.89 76 1.89 120 1.89 114 1.90 54 3.09 62 3.09 6 3.09 14 3.09
2 3.09 34 3.09 55 3.09 59 3.09 11 3.09 60 3.09 12 3.09 56 3.09
51 0.750 0.000 0.002- 106 1.89 122 1.89 118 1.89 115 1.90 47 3.09 63 3.09 35 3.09 3 3.09
55 3.09 39 3.09 58 3.09 42 3.09 54 3.09 33 3.09 49 3.09 61 3.09
52 0.750 1.000 0.502- 97 1.89 113 1.89 125 1.89 116 1.90 40 3.09 56 3.09 48 3.09 64 3.09
36 3.09 4 3.09 61 3.09 49 3.09 33 3.09 42 3.09 58 3.09 54 3.09
53 0.750 0.333 0.252- 103 1.89 119 1.89 123 1.89 117 1.90 33 3.09 49 3.09 41 3.09 57 3.09
37 3.09 5 3.09 60 3.09 40 3.09 56 3.09 55 3.09 39 3.09 59 3.09
54 0.750 0.167 0.752- 104 1.89 120 1.89 116 1.89 118 1.90 34 3.09 42 3.09 50 3.09 58 3.09
38 3.09 6 3.09 51 3.09 55 3.09 39 3.09 56 3.09 40 3.09 52 3.09
55 0.875 0.250 0.002- 118 1.89 70 1.89 114 1.89 119 1.90 59 3.09 11 3.09 39 3.09 7 3.09
51 3.09 3 3.09 50 3.09 54 3.09 6 3.09 53 3.09 5 3.09 49 3.09
56 0.875 0.250 0.502- 113 1.89 117 1.89 69 1.89 120 1.90 52 3.09 4 3.09 60 3.09 12 3.09
8 3.09 40 3.09 49 3.09 53 3.09 5 3.09 54 3.09 6 3.09 50 3.09
57 0.875 0.583 0.252- 123 1.89 75 1.89 127 1.89 121 1.90 53 3.09 61 3.09 5 3.09 13 3.09
9 3.09 41 3.09 64 3.09 60 3.09 12 3.09 59 3.09 11 3.09 63 3.09
58 0.875 0.917 0.752- 116 1.89 68 1.89 128 1.89 122 1.90 54 3.09 62 3.09 6 3.09 14 3.09
10 3.09 42 3.09 63 3.09 51 3.09 3 3.09 52 3.09 4 3.09 64 3.09
59 0.750 0.500 0.002- 98 1.89 114 1.89 126 1.89 123 1.90 39 3.09 47 3.09 55 3.09 63 3.09
43 3.09 11 3.09 62 3.09 50 3.09 34 3.09 41 3.09 57 3.09 53 3.09
60 0.750 0.500 0.502- 105 1.89 121 1.89 117 1.89 124 1.90 40 3.09 48 3.09 56 3.09 64 3.09
44 3.09 12 3.09 53 3.09 57 3.09 41 3.09 34 3.09 50 3.09 62 3.09
61 0.750 0.833 0.252- 111 1.89 127 1.89 115 1.89 125 1.90 41 3.09 57 3.09 49 3.09 33 3.09
45 3.09 13 3.09 52 3.09 48 3.09 64 3.09 63 3.09 47 3.09 51 3.09
62 0.750 0.667 0.752- 112 1.89 128 1.89 124 1.89 126 1.90 34 3.09 42 3.09 50 3.09 58 3.09
46 3.09 14 3.09 59 3.09 47 3.09 63 3.09 48 3.09 64 3.09 60 3.09
63 0.875 0.750 0.002- 126 1.89 78 1.89 122 1.89 127 1.90 51 3.09 3 3.09 59 3.09 11 3.09
15 3.09 47 3.09 58 3.09 62 3.09 14 3.09 61 3.09 13 3.09 57 3.09
64 0.875 0.750 0.502- 125 1.89 77 1.89 121 1.89 128 1.90 60 3.09 12 3.09 52 3.09 4 3.09
16 3.09 48 3.09 57 3.09 61 3.09 13 3.09 62 3.09 14 3.09 58 3.09
65 0.125 0.083 0.440- 8 1.89 4 1.89 20 1.89 1 1.90
66 0.125 0.417 0.940- 11 1.89 27 1.89 7 1.89 2 1.90
67 0.000 0.000 0.189- 1 1.89 49 1.89 13 1.89 3 1.90
68 0.000 1.000 0.689- 10 1.89 58 1.89 6 1.89 4 1.90
69 0.000 0.333 0.440- 8 1.89 56 1.89 12 1.89 5 1.90
70 0.000 0.167 0.940- 7 1.89 55 1.89 3 1.89 6 1.90
71 0.125 0.250 0.189- 1 1.89 5 1.89 21 1.89 7 1.90
72 0.125 0.250 0.689- 6 1.89 22 1.89 2 1.89 8 1.90
73 0.125 0.583 0.440- 12 1.89 28 1.89 16 1.89 9 1.90
74 0.125 0.917 0.940- 3 1.89 19 1.89 15 1.89 10 1.90
75 0.000 0.500 0.189- 9 1.89 57 1.89 5 1.89 11 1.90
76 0.000 0.500 0.689- 2 1.89 50 1.89 14 1.89 12 1.90
77 0.000 0.833 0.440- 16 1.89 64 1.89 4 1.89 13 1.90
78 0.000 0.667 0.940- 15 1.89 63 1.89 11 1.89 14 1.90
79 0.125 0.750 0.189- 13 1.89 29 1.89 9 1.89 15 1.90
80 0.125 0.750 0.689- 14 1.89 30 1.89 10 1.89 16 1.90
81 0.375 0.083 0.440- 24 1.89 20 1.89 36 1.89 17 1.90
82 0.375 0.417 0.940- 27 1.89 43 1.89 23 1.89 18 1.90
83 0.250 0.000 0.189- 1 1.89 17 1.89 29 1.89 19 1.90
84 0.250 1.000 0.689- 10 1.89 26 1.89 22 1.89 20 1.90
85 0.250 0.333 0.440- 8 1.89 24 1.89 28 1.89 21 1.90
86 0.250 0.167 0.940- 7 1.89 23 1.89 19 1.89 22 1.90
87 0.375 0.250 0.189- 17 1.89 21 1.89 37 1.89 23 1.90
88 0.375 0.250 0.689- 22 1.89 38 1.89 18 1.89 24 1.90
89 0.375 0.583 0.440- 28 1.89 44 1.89 32 1.89 25 1.90
90 0.375 0.917 0.940- 19 1.89 35 1.89 31 1.89 26 1.90
91 0.250 0.500 0.189- 9 1.89 25 1.89 21 1.89 27 1.90
92 0.250 0.500 0.689- 2 1.89 18 1.89 30 1.89 28 1.90
93 0.250 0.833 0.440- 16 1.89 32 1.89 20 1.89 29 1.90
94 0.250 0.667 0.940- 15 1.89 31 1.89 27 1.89 30 1.90
95 0.375 0.750 0.189- 29 1.89 45 1.89 25 1.89 31 1.90
96 0.375 0.750 0.689- 30 1.89 46 1.89 26 1.89 32 1.90
97 0.625 0.083 0.440- 40 1.89 36 1.89 52 1.89 33 1.90
98 0.625 0.417 0.940- 43 1.89 59 1.89 39 1.89 34 1.90
99 0.500 0.000 0.189- 17 1.89 33 1.89 45 1.89 35 1.90
100 0.500 1.000 0.689- 26 1.89 42 1.89 38 1.89 36 1.90
101 0.500 0.333 0.440- 24 1.89 40 1.89 44 1.89 37 1.90
102 0.500 0.167 0.940- 23 1.89 39 1.89 35 1.89 38 1.90
103 0.625 0.250 0.189- 33 1.89 37 1.89 53 1.89 39 1.90
104 0.625 0.250 0.689- 38 1.89 54 1.89 34 1.89 40 1.90
105 0.625 0.583 0.440- 44 1.89 60 1.89 48 1.89 41 1.90
106 0.625 0.917 0.940- 35 1.89 51 1.89 47 1.89 42 1.90
107 0.500 0.500 0.189- 25 1.89 41 1.89 37 1.89 43 1.90
108 0.500 0.500 0.689- 18 1.89 34 1.89 46 1.89 44 1.90
109 0.500 0.833 0.440- 32 1.89 48 1.89 36 1.89 45 1.90
110 0.500 0.667 0.940- 31 1.89 47 1.89 43 1.89 46 1.90
111 0.625 0.750 0.189- 45 1.89 61 1.89 41 1.89 47 1.90
112 0.625 0.750 0.689- 46 1.89 62 1.89 42 1.89 48 1.90
113 0.875 0.083 0.440- 56 1.89 52 1.89 4 1.89 49 1.90
114 0.875 0.417 0.940- 59 1.89 11 1.89 55 1.89 50 1.90
115 0.750 0.000 0.189- 33 1.89 49 1.89 61 1.89 51 1.90
116 0.750 1.000 0.689- 42 1.89 58 1.89 54 1.89 52 1.90
117 0.750 0.333 0.440- 40 1.89 56 1.89 60 1.89 53 1.90
118 0.750 0.167 0.940- 39 1.89 55 1.89 51 1.89 54 1.90
119 0.875 0.250 0.189- 49 1.89 53 1.89 5 1.89 55 1.90
120 0.875 0.250 0.689- 54 1.89 6 1.89 50 1.89 56 1.90
121 0.875 0.583 0.440- 60 1.89 12 1.89 64 1.89 57 1.90
122 0.875 0.917 0.940- 51 1.89 3 1.89 63 1.89 58 1.90
123 0.750 0.500 0.189- 41 1.89 57 1.89 53 1.89 59 1.90
124 0.750 0.500 0.689- 34 1.89 50 1.89 62 1.89 60 1.90
125 0.750 0.833 0.440- 48 1.89 64 1.89 52 1.89 61 1.90
126 0.750 0.667 0.940- 47 1.89 63 1.89 59 1.89 62 1.90
127 0.875 0.750 0.189- 61 1.89 13 1.89 57 1.89 63 1.90
128 0.875 0.750 0.689- 62 1.89 14 1.89 58 1.89 64 1.90
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1335.8603
direct lattice vectors reciprocal lattice vectors
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
length of vectors
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
position of ions in fractional coordinates (direct lattice)
0.125000000 0.083333400 0.251884000
0.125000000 0.416667000 0.751884000
0.000000000 0.000000000 0.001830000
0.000000000 0.999999216 0.501826000
0.000000000 0.333333000 0.251884000
0.000000000 0.166667000 0.751884000
0.125000000 0.250001000 0.001830000
0.125000000 0.249999000 0.501826000
0.125000000 0.583333000 0.251884000
0.125000000 0.916667000 0.751884000
0.000000000 0.500001000 0.001830000
0.000000000 0.499999000 0.501826000
0.000000000 0.833333000 0.251884000
0.000000000 0.666667000 0.751884000
0.125000000 0.750001000 0.001830000
0.125000000 0.749999000 0.501826000
0.375000000 0.083333400 0.251884000
0.375000000 0.416667000 0.751884000
0.250000000 0.000000000 0.001830000
0.250000000 0.999999216 0.501826000
0.250000000 0.333333000 0.251884000
0.250000000 0.166667000 0.751884000
0.375000000 0.250001000 0.001830000
0.375000000 0.249999000 0.501826000
0.375000000 0.583333000 0.251884000
0.375000000 0.916667000 0.751884000
0.250000000 0.500001000 0.001830000
0.250000000 0.499999000 0.501826000
0.250000000 0.833333000 0.251884000
0.250000000 0.666667000 0.751884000
0.375000000 0.750001000 0.001830000
0.375000000 0.749999000 0.501826000
0.625000000 0.083333400 0.251884000
0.625000000 0.416667000 0.751884000
0.500000000 0.000000000 0.001830000
0.500000000 0.999999216 0.501826000
0.500000000 0.333333000 0.251884000
0.500000000 0.166667000 0.751884000
0.625000000 0.250001000 0.001830000
0.625000000 0.249999000 0.501826000
0.625000000 0.583333000 0.251884000
0.625000000 0.916667000 0.751884000
0.500000000 0.500001000 0.001830000
0.500000000 0.499999000 0.501826000
0.500000000 0.833333000 0.251884000
0.500000000 0.666667000 0.751884000
0.625000000 0.750001000 0.001830000
0.625000000 0.749999000 0.501826000
0.875000000 0.083333400 0.251884000
0.875000000 0.416667000 0.751884000
0.750000000 0.000000000 0.001830000
0.750000000 0.999999216 0.501826000
0.750000000 0.333333000 0.251884000
0.750000000 0.166667000 0.751884000
0.875000000 0.250001000 0.001830000
0.875000000 0.249999000 0.501826000
0.875000000 0.583333000 0.251884000
0.875000000 0.916667000 0.751884000
0.750000000 0.500001000 0.001830000
0.750000000 0.499999000 0.501826000
0.750000000 0.833333000 0.251884000
0.750000000 0.666667000 0.751884000
0.875000000 0.750001000 0.001830000
0.875000000 0.749999000 0.501826000
0.125000000 0.083332400 0.439919000
0.125000000 0.416668000 0.939919000
0.000000000 0.000000000 0.189274000
0.000000000 0.999999953 0.689274000
0.000000000 0.333332000 0.439919000
0.000000000 0.166668000 0.939919000
0.125000000 0.250000000 0.189274000
0.125000000 0.250000000 0.689274000
0.125000000 0.583332000 0.439919000
0.125000000 0.916668000 0.939919000
0.000000000 0.500000000 0.189274000
0.000000000 0.500000000 0.689274000
0.000000000 0.833332000 0.439919000
0.000000000 0.666668000 0.939919000
0.125000000 0.750000000 0.189274000
0.125000000 0.750000000 0.689274000
0.375000000 0.083332400 0.439919000
0.375000000 0.416668000 0.939919000
0.250000000 0.000000000 0.189274000
0.250000000 0.999999953 0.689274000
0.250000000 0.333332000 0.439919000
0.250000000 0.166668000 0.939919000
0.375000000 0.250000000 0.189274000
0.375000000 0.250000000 0.689274000
0.375000000 0.583332000 0.439919000
0.375000000 0.916668000 0.939919000
0.250000000 0.500000000 0.189274000
0.250000000 0.500000000 0.689274000
0.250000000 0.833332000 0.439919000
0.250000000 0.666668000 0.939919000
0.375000000 0.750000000 0.189274000
0.375000000 0.750000000 0.689274000
0.625000000 0.083332400 0.439919000
0.625000000 0.416668000 0.939919000
0.500000000 0.000000000 0.189274000
0.500000000 0.999999953 0.689274000
0.500000000 0.333332000 0.439919000
0.500000000 0.166668000 0.939919000
0.625000000 0.250000000 0.189274000
0.625000000 0.250000000 0.689274000
0.625000000 0.583332000 0.439919000
0.625000000 0.916668000 0.939919000
0.500000000 0.500000000 0.189274000
0.500000000 0.500000000 0.689274000
0.500000000 0.833332000 0.439919000
0.500000000 0.666668000 0.939919000
0.625000000 0.750000000 0.189274000
0.625000000 0.750000000 0.689274000
0.875000000 0.083332400 0.439919000
0.875000000 0.416668000 0.939919000
0.750000000 0.000000000 0.189274000
0.750000000 0.999999953 0.689274000
0.750000000 0.333332000 0.439919000
0.750000000 0.166668000 0.939919000
0.875000000 0.250000000 0.189274000
0.875000000 0.250000000 0.689274000
0.875000000 0.583332000 0.439919000
0.875000000 0.916668000 0.939919000
0.750000000 0.500000000 0.189274000
0.750000000 0.500000000 0.689274000
0.750000000 0.833332000 0.439919000
0.750000000 0.666668000 0.939919000
0.875000000 0.750000000 0.189274000
0.875000000 0.750000000 0.689274000
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
----------------------------------------------------------------------------------------
KPOINTS: some comment make VASP happy
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.026985746 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.031160511 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.032971308 0.000000000 0.000000000 0.333333333
Length of vectors
0.026985746 0.031160511 0.032971308
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 14 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
0.000000 0.000000 0.333333 2.000000
0.333333 0.000000 0.333333 2.000000
-0.333333 0.000000 0.333333 2.000000
0.000000 0.333333 0.333333 2.000000
0.000000 -0.333333 0.333333 2.000000
0.333333 0.333333 0.333333 2.000000
-0.333333 -0.333333 0.333333 2.000000
-0.333333 0.333333 -0.333333 2.000000
0.333333 -0.333333 -0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.026986 0.000000 0.000000 2.000000
0.000000 0.031161 0.000000 2.000000
0.026986 0.031161 0.000000 2.000000
-0.026986 0.031161 0.000000 2.000000
0.000000 0.000000 0.032971 2.000000
0.026986 0.000000 0.032971 2.000000
-0.026986 0.000000 0.032971 2.000000
0.000000 0.031161 0.032971 2.000000
0.000000 -0.031161 0.032971 2.000000
0.026986 0.031161 0.032971 2.000000
-0.026986 -0.031161 0.032971 2.000000
-0.026986 0.031161 -0.032971 2.000000
0.026986 -0.031161 -0.032971 2.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 27 k-points in 1st BZ
the following 27 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.03703704 1 t-inv F
0.333333 0.000000 0.000000 0.03703704 2 t-inv F
0.000000 0.333333 0.000000 0.03703704 3 t-inv F
0.333333 0.333333 0.000000 0.03703704 4 t-inv F
-0.333333 0.333333 0.000000 0.03703704 5 t-inv F
0.000000 0.000000 0.333333 0.03703704 6 t-inv F
0.333333 0.000000 0.333333 0.03703704 7 t-inv F
-0.333333 0.000000 0.333333 0.03703704 8 t-inv F
0.000000 0.333333 0.333333 0.03703704 9 t-inv F
0.000000 -0.333333 0.333333 0.03703704 10 t-inv F
0.333333 0.333333 0.333333 0.03703704 11 t-inv F
-0.333333 -0.333333 0.333333 0.03703704 12 t-inv F
-0.333333 0.333333 -0.333333 0.03703704 13 t-inv F
0.333333 -0.333333 -0.333333 0.03703704 14 t-inv F
-0.333333 -0.000000 -0.000000 0.03703704 2 t-inv T
-0.000000 -0.333333 -0.000000 0.03703704 3 t-inv T
-0.333333 -0.333333 -0.000000 0.03703704 4 t-inv T
0.333333 -0.333333 -0.000000 0.03703704 5 t-inv T
-0.000000 -0.000000 -0.333333 0.03703704 6 t-inv T
-0.333333 -0.000000 -0.333333 0.03703704 7 t-inv T
0.333333 -0.000000 -0.333333 0.03703704 8 t-inv T
-0.000000 -0.333333 -0.333333 0.03703704 9 t-inv T
-0.000000 0.333333 -0.333333 0.03703704 10 t-inv T
-0.333333 -0.333333 -0.333333 0.03703704 11 t-inv T
0.333333 0.333333 -0.333333 0.03703704 12 t-inv T
0.333333 -0.333333 0.333333 0.03703704 13 t-inv T
-0.333333 0.333333 0.333333 0.03703704 14 t-inv T
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 321
number of dos NEDOS = 301 number of ions NIONS = 128
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 411600
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 10500
dimension x,y,z NGX = 84 NGY = 70 NGZ = 70
dimension x,y,z NGXF= 168 NGYF= 140 NGZF= 140
support grid NGXF= 168 NGYF= 140 NGZF= 140
ions per type = 64 64
NGX,Y,Z is equivalent to a cutoff of 11.31, 10.88, 11.51 a.u.
NGXF,Y,Z is equivalent to a cutoff of 22.61, 21.76, 23.02 a.u.
SYSTEM = unknown system
POSCAR = some random comment to make VASP happy
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 0 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 20.14 17.44 16.49*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-08 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000
Ionic relaxation
EDIFFG = 0.1E-07 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.349E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 12.01
Ionic Valenz
ZVAL = 4.00 4.00
Atomic Wigner-Seitz radii
RWIGS = -1.00 -1.00
virtual crystal weights
VCA = 1.00 1.00
NELECT = 512.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 0; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.78E-12 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 10.44 70.43
Fermi-wavevector in a.u.,A,eV,Ry = 1.189171 2.247208 19.240389 1.414129
Thomas-Fermi vector in A = 2.325285
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= T determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 65
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1335.86
direct lattice vectors reciprocal lattice vectors
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
length of vectors
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
old parameters found on file WAVECAR:
energy-cutoff : 400.00
volume of cell : 1325.19
direct lattice vectors reciprocal lattice vectors
12.319600105 0.000000000 0.000000000 0.081171466 0.000000000 0.000000000
0.000000000 10.669086456 0.000000000 0.000000000 0.093728737 0.000000000
0.000000000 0.000000000 10.082200050 0.000000000 0.000000000 0.099184701
length of vectors
k-points in units of 2pi/SCALE and weight: some comment make VASP happy
0.00000000 0.00000000 0.00000000 0.037
0.02698575 0.00000000 0.00000000 0.074
0.00000000 0.03116051 0.00000000 0.074
0.02698575 0.03116051 0.00000000 0.074
-0.02698575 0.03116051 0.00000000 0.074
0.00000000 0.00000000 0.03297131 0.074
0.02698575 0.00000000 0.03297131 0.074
-0.02698575 0.00000000 0.03297131 0.074
0.00000000 0.03116051 0.03297131 0.074
0.00000000 -0.03116051 0.03297131 0.074
0.02698575 0.03116051 0.03297131 0.074
-0.02698575 -0.03116051 0.03297131 0.074
-0.02698575 0.03116051 -0.03297131 0.074
0.02698575 -0.03116051 -0.03297131 0.074
k-points in reciprocal lattice and weights: some comment make VASP happy
0.00000000 0.00000000 0.00000000 0.037
0.33333333 0.00000000 0.00000000 0.074
0.00000000 0.33333333 0.00000000 0.074
0.33333333 0.33333333 0.00000000 0.074
-0.33333333 0.33333333 0.00000000 0.074
0.00000000 0.00000000 0.33333333 0.074
0.33333333 0.00000000 0.33333333 0.074
-0.33333333 0.00000000 0.33333333 0.074
0.00000000 0.33333333 0.33333333 0.074
0.00000000 -0.33333333 0.33333333 0.074
0.33333333 0.33333333 0.33333333 0.074
-0.33333333 -0.33333333 0.33333333 0.074
-0.33333333 0.33333333 -0.33333333 0.074
0.33333333 -0.33333333 -0.33333333 0.074
position of ions in fractional coordinates (direct lattice)
0.12500000 0.08333340 0.25188400
0.12500000 0.41666700 0.75188400
0.00000000 0.00000000 0.00183000
0.00000000 0.99999922 0.50182600
0.00000000 0.33333300 0.25188400
0.00000000 0.16666700 0.75188400
0.12500000 0.25000100 0.00183000
0.12500000 0.24999900 0.50182600
0.12500000 0.58333300 0.25188400
0.12500000 0.91666700 0.75188400
0.00000000 0.50000100 0.00183000
0.00000000 0.49999900 0.50182600
0.00000000 0.83333300 0.25188400
0.00000000 0.66666700 0.75188400
0.12500000 0.75000100 0.00183000
0.12500000 0.74999900 0.50182600
0.37500000 0.08333340 0.25188400
0.37500000 0.41666700 0.75188400
0.25000000 0.00000000 0.00183000
0.25000000 0.99999922 0.50182600
0.25000000 0.33333300 0.25188400
0.25000000 0.16666700 0.75188400
0.37500000 0.25000100 0.00183000
0.37500000 0.24999900 0.50182600
0.37500000 0.58333300 0.25188400
0.37500000 0.91666700 0.75188400
0.25000000 0.50000100 0.00183000
0.25000000 0.49999900 0.50182600
0.25000000 0.83333300 0.25188400
0.25000000 0.66666700 0.75188400
0.37500000 0.75000100 0.00183000
0.37500000 0.74999900 0.50182600
0.62500000 0.08333340 0.25188400
0.62500000 0.41666700 0.75188400
0.50000000 0.00000000 0.00183000
0.50000000 0.99999922 0.50182600
0.50000000 0.33333300 0.25188400
0.50000000 0.16666700 0.75188400
0.62500000 0.25000100 0.00183000
0.62500000 0.24999900 0.50182600
0.62500000 0.58333300 0.25188400
0.62500000 0.91666700 0.75188400
0.50000000 0.50000100 0.00183000
0.50000000 0.49999900 0.50182600
0.50000000 0.83333300 0.25188400
0.50000000 0.66666700 0.75188400
0.62500000 0.75000100 0.00183000
0.62500000 0.74999900 0.50182600
0.87500000 0.08333340 0.25188400
0.87500000 0.41666700 0.75188400
0.75000000 0.00000000 0.00183000
0.75000000 0.99999922 0.50182600
0.75000000 0.33333300 0.25188400
0.75000000 0.16666700 0.75188400
0.87500000 0.25000100 0.00183000
0.87500000 0.24999900 0.50182600
0.87500000 0.58333300 0.25188400
0.87500000 0.91666700 0.75188400
0.75000000 0.50000100 0.00183000
0.75000000 0.49999900 0.50182600
0.75000000 0.83333300 0.25188400
0.75000000 0.66666700 0.75188400
0.87500000 0.75000100 0.00183000
0.87500000 0.74999900 0.50182600
0.12500000 0.08333240 0.43991900
0.12500000 0.41666800 0.93991900
0.00000000 0.00000000 0.18927400
0.00000000 0.99999995 0.68927400
0.00000000 0.33333200 0.43991900
0.00000000 0.16666800 0.93991900
0.12500000 0.25000000 0.18927400
0.12500000 0.25000000 0.68927400
0.12500000 0.58333200 0.43991900
0.12500000 0.91666800 0.93991900
0.00000000 0.50000000 0.18927400
0.00000000 0.50000000 0.68927400
0.00000000 0.83333200 0.43991900
0.00000000 0.66666800 0.93991900
0.12500000 0.75000000 0.18927400
0.12500000 0.75000000 0.68927400
0.37500000 0.08333240 0.43991900
0.37500000 0.41666800 0.93991900
0.25000000 0.00000000 0.18927400
0.25000000 0.99999995 0.68927400
0.25000000 0.33333200 0.43991900
0.25000000 0.16666800 0.93991900
0.37500000 0.25000000 0.18927400
0.37500000 0.25000000 0.68927400
0.37500000 0.58333200 0.43991900
0.37500000 0.91666800 0.93991900
0.25000000 0.50000000 0.18927400
0.25000000 0.50000000 0.68927400
0.25000000 0.83333200 0.43991900
0.25000000 0.66666800 0.93991900
0.37500000 0.75000000 0.18927400
0.37500000 0.75000000 0.68927400
0.62500000 0.08333240 0.43991900
0.62500000 0.41666800 0.93991900
0.50000000 0.00000000 0.18927400
0.50000000 0.99999995 0.68927400
0.50000000 0.33333200 0.43991900
0.50000000 0.16666800 0.93991900
0.62500000 0.25000000 0.18927400
0.62500000 0.25000000 0.68927400
0.62500000 0.58333200 0.43991900
0.62500000 0.91666800 0.93991900
0.50000000 0.50000000 0.18927400
0.50000000 0.50000000 0.68927400
0.50000000 0.83333200 0.43991900
0.50000000 0.66666800 0.93991900
0.62500000 0.75000000 0.18927400
0.62500000 0.75000000 0.68927400
0.87500000 0.08333240 0.43991900
0.87500000 0.41666800 0.93991900
0.75000000 0.00000000 0.18927400
0.75000000 0.99999995 0.68927400
0.75000000 0.33333200 0.43991900
0.75000000 0.16666800 0.93991900
0.87500000 0.25000000 0.18927400
0.87500000 0.25000000 0.68927400
0.87500000 0.58333200 0.43991900
0.87500000 0.91666800 0.93991900
0.75000000 0.50000000 0.18927400
0.75000000 0.50000000 0.68927400
0.75000000 0.83333200 0.43991900
0.75000000 0.66666800 0.93991900
0.87500000 0.75000000 0.18927400
0.87500000 0.75000000 0.68927400
position of ions in cartesian coordinates (Angst):
1.54402500 0.89144238 2.54649686
1.54402500 4.45721190 7.60139686
0.00000000 0.00000000 0.01850093
0.00000000 10.69729162 5.07336049
0.00000000 3.56576310 2.54649686
0.00000000 1.78288690 7.60139686
1.54402500 2.67433570 0.01850093
1.54402500 2.67431430 5.07336049
1.54402500 6.24008810 2.54649686
1.54402500 9.80586190 7.60139686
0.00000000 5.34866070 0.01850093
0.00000000 5.34863930 5.07336049
0.00000000 8.91441310 2.54649686
0.00000000 7.13153690 7.60139686
1.54402500 8.02298570 0.01850093
1.54402500 8.02296430 5.07336049
4.63207500 0.89144238 2.54649686
4.63207500 4.45721190 7.60139686
3.08805000 0.00000000 0.01850093
3.08805000 10.69729162 5.07336049
3.08805000 3.56576310 2.54649686
3.08805000 1.78288690 7.60139686
4.63207500 2.67433570 0.01850093
4.63207500 2.67431430 5.07336049
4.63207500 6.24008810 2.54649686
4.63207500 9.80586190 7.60139686
3.08805000 5.34866070 0.01850093
3.08805000 5.34863930 5.07336049
3.08805000 8.91441310 2.54649686
3.08805000 7.13153690 7.60139686
4.63207500 8.02298570 0.01850093
4.63207500 8.02296430 5.07336049
7.72012500 0.89144238 2.54649686
7.72012500 4.45721190 7.60139686
6.17610000 0.00000000 0.01850093
6.17610000 10.69729162 5.07336049
6.17610000 3.56576310 2.54649686
6.17610000 1.78288690 7.60139686
7.72012500 2.67433570 0.01850093
7.72012500 2.67431430 5.07336049
7.72012500 6.24008810 2.54649686
7.72012500 9.80586190 7.60139686
6.17610000 5.34866070 0.01850093
6.17610000 5.34863930 5.07336049
6.17610000 8.91441310 2.54649686
6.17610000 7.13153690 7.60139686
7.72012500 8.02298570 0.01850093
7.72012500 8.02296430 5.07336049
10.80817500 0.89144238 2.54649686
10.80817500 4.45721190 7.60139686
9.26415000 0.00000000 0.01850093
9.26415000 10.69729162 5.07336049
9.26415000 3.56576310 2.54649686
9.26415000 1.78288690 7.60139686
10.80817500 2.67433570 0.01850093
10.80817500 2.67431430 5.07336049
10.80817500 6.24008810 2.54649686
10.80817500 9.80586190 7.60139686
9.26415000 5.34866070 0.01850093
9.26415000 5.34863930 5.07336049
9.26415000 8.91441310 2.54649686
9.26415000 7.13153690 7.60139686
10.80817500 8.02298570 0.01850093
10.80817500 8.02296430 5.07336049
1.54402500 0.89143168 4.44749311
1.54402500 4.45722260 9.50239311
0.00000000 0.00000000 1.91352229
0.00000000 10.69729950 6.96842229
0.00000000 3.56575240 4.44749311
0.00000000 1.78289760 9.50239311
1.54402500 2.67432500 1.91352229
1.54402500 2.67432500 6.96842229
1.54402500 6.24007740 4.44749311
1.54402500 9.80587260 9.50239311
0.00000000 5.34865000 1.91352229
0.00000000 5.34865000 6.96842229
0.00000000 8.91440240 4.44749311
0.00000000 7.13154760 9.50239311
1.54402500 8.02297500 1.91352229
1.54402500 8.02297500 6.96842229
4.63207500 0.89143168 4.44749311
4.63207500 4.45722260 9.50239311
3.08805000 0.00000000 1.91352229
3.08805000 10.69729950 6.96842229
3.08805000 3.56575240 4.44749311
3.08805000 1.78289760 9.50239311
4.63207500 2.67432500 1.91352229
4.63207500 2.67432500 6.96842229
4.63207500 6.24007740 4.44749311
4.63207500 9.80587260 9.50239311
3.08805000 5.34865000 1.91352229
3.08805000 5.34865000 6.96842229
3.08805000 8.91440240 4.44749311
3.08805000 7.13154760 9.50239311
4.63207500 8.02297500 1.91352229
4.63207500 8.02297500 6.96842229
7.72012500 0.89143168 4.44749311
7.72012500 4.45722260 9.50239311
6.17610000 0.00000000 1.91352229
6.17610000 10.69729950 6.96842229
6.17610000 3.56575240 4.44749311
6.17610000 1.78289760 9.50239311
7.72012500 2.67432500 1.91352229
7.72012500 2.67432500 6.96842229
7.72012500 6.24007740 4.44749311
7.72012500 9.80587260 9.50239311
6.17610000 5.34865000 1.91352229
6.17610000 5.34865000 6.96842229
6.17610000 8.91440240 4.44749311
6.17610000 7.13154760 9.50239311
7.72012500 8.02297500 1.91352229
7.72012500 8.02297500 6.96842229
10.80817500 0.89143168 4.44749311
10.80817500 4.45722260 9.50239311
9.26415000 0.00000000 1.91352229
9.26415000 10.69729950 6.96842229
9.26415000 3.56575240 4.44749311
9.26415000 1.78289760 9.50239311
10.80817500 2.67432500 1.91352229
10.80817500 2.67432500 6.96842229
10.80817500 6.24007740 4.44749311
10.80817500 9.80587260 9.50239311
9.26415000 5.34865000 1.91352229
9.26415000 5.34865000 6.96842229
9.26415000 8.91440240 4.44749311
9.26415000 7.13154760 9.50239311
10.80817500 8.02297500 1.91352229
10.80817500 8.02297500 6.96842229
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 24247
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 24248
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 24261
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 24297
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 24297
k-point 6 : 0.0000 0.0000 0.3333 plane waves: 24299
k-point 7 : 0.3333 0.0000 0.3333 plane waves: 24272
k-point 8 : -0.3333 0.0000 0.3333 plane waves: 24272
k-point 9 : 0.0000 0.3333 0.3333 plane waves: 24251
k-point 10 : 0.0000-0.3333 0.3333 plane waves: 24251
k-point 11 : 0.3333 0.3333 0.3333 plane waves: 24258
k-point 12 : -0.3333-0.3333 0.3333 plane waves: 24258
k-point 13 : -0.3333 0.3333-0.3333 plane waves: 24258
k-point 14 : 0.3333-0.3333-0.3333 plane waves: 24258
maximum and minimum number of plane-waves per node : 24299 24247
maximum number of plane-waves: 24299
maximum index in each direction:
IXMAX= 20 IYMAX= 17 IZMAX= 16
IXMIN= -20 IYMIN= -17 IZMIN= -16
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 2261005. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 93308. kBytes
fftplans : 113644. kBytes
grid : 202836. kBytes
one-center: 393. kBytes
wavefun : 1820824. kBytes
INWAV: cpu time 1.0326: real time 3.6672
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 9986 (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 0.0756: real time 0.0756
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0735: real time 0.0787
SETDIJ: cpu time 0.0783: real time 0.0785
EDDAV: cpu time 18.2433: real time 18.3152
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.8377: real time 0.8391
MIXING: cpu time 0.0473: real time 0.0474
--------------------------------------------
LOOP: cpu time 19.2855: real time 19.3643
eigenvalue-minimisations : 10446
total energy-change (2. order) :-0.9536033E+03 (-0.1193410E+03)
number of electron 512.0000056 magnetization
augmentation part -8.0703635 magnetization
Broyden mixing:
rms(total) = 0.23163E+01 rms(broyden)= 0.23161E+01
rms(prec ) = 0.23558E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35599502
-Hartree energ DENC = -2058.24286055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.01385571
PAW double counting = 86399.29651080 -85320.59943539
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1104.74486134
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.60326558 eV
energy without entropy = -953.60326558 energy(sigma->0) = -953.60326558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
POTLOK: cpu time 0.0599: real time 0.0599
SETDIJ: cpu time 0.0802: real time 0.0804
EDDAV: cpu time 18.0816: real time 18.1350
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.7729: real time 0.7774
MIXING: cpu time 0.0452: real time 0.0451
--------------------------------------------
LOOP: cpu time 19.0449: real time 19.1030
eigenvalue-minimisations : 10646
total energy-change (2. order) :-0.1095744E+02 (-0.1225177E+02)
number of electron 512.0000059 magnetization
augmentation part -7.8017516 magnetization
Broyden mixing:
rms(total) = 0.17338E+01 rms(broyden)= 0.17337E+01
rms(prec ) = 0.17524E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8778
1.8778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35599502
-Hartree energ DENC = -2039.02824524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.68201855
PAW double counting = 81128.59520974 -80049.76924737
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1075.77575801
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.56070379 eV
energy without entropy = -964.56070379 energy(sigma->0) = -964.56070379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
POTLOK: cpu time 0.0442: real time 0.0443
SETDIJ: cpu time 0.0794: real time 0.0795
EDDAV: cpu time 17.8608: real time 17.9031
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7921: real time 0.7927
MIXING: cpu time 0.0456: real time 0.0457
--------------------------------------------
LOOP: cpu time 18.8274: real time 18.8706
eigenvalue-minimisations : 10542
total energy-change (2. order) : 0.3295990E+00 (-0.3581715E+00)
number of electron 512.0000058 magnetization
augmentation part -7.9112693 magnetization
Broyden mixing:
rms(total) = 0.49484E+00 rms(broyden)= 0.49484E+00
rms(prec ) = 0.49656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7318
0.9800 2.4835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35599502
-Hartree energ DENC = -2062.98315308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.45638209
PAW double counting = 70112.15963932 -69033.80683570
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1098.75906006
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.23110479 eV
energy without entropy = -964.23110479 energy(sigma->0) = -964.23110479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
POTLOK: cpu time 0.0574: real time 0.0573
SETDIJ: cpu time 0.0817: real time 0.0818
EDDAV: cpu time 18.3655: real time 18.4093
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7892: real time 0.7899
MIXING: cpu time 0.0522: real time 0.0523
--------------------------------------------
LOOP: cpu time 19.3515: real time 19.3960
eigenvalue-minimisations : 10920
total energy-change (2. order) :-0.4645445E-01 (-0.4627793E-01)
number of electron 512.0000058 magnetization
augmentation part -7.9130549 magnetization
Broyden mixing:
rms(total) = 0.92041E-01 rms(broyden)= 0.92036E-01
rms(prec ) = 0.10565E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6416
2.4588 0.9694 1.4966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35599502
-Hartree energ DENC = -2062.03650918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.38518093
PAW double counting = 66088.37941880 -65010.18086886
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1097.99141655
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.27755924 eV
energy without entropy = -964.27755924 energy(sigma->0) = -964.27755924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
POTLOK: cpu time 0.0552: real time 0.0553
SETDIJ: cpu time 0.0819: real time 0.0819
EDDAV: cpu time 17.8747: real time 17.9190
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7785: real time 0.7793
MIXING: cpu time 0.0348: real time 0.0349
--------------------------------------------
LOOP: cpu time 18.8304: real time 18.8758
eigenvalue-minimisations : 10487
total energy-change (2. order) : 0.1916782E-01 (-0.7804506E-02)
number of electron 512.0000059 magnetization
augmentation part -7.8745141 magnetization
Broyden mixing:
rms(total) = 0.29228E-01 rms(broyden)= 0.29220E-01
rms(prec ) = 0.31344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5955
2.5475 0.9761 1.4291 1.4291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35599502
-Hartree energ DENC = -2057.11899058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.01106924
PAW double counting = 65942.71338781 -64864.49132766
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1093.44366726
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25839142 eV
energy without entropy = -964.25839142 energy(sigma->0) = -964.25839142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0515: real time 0.0516
SETDIJ: cpu time 0.0833: real time 0.0833
EDDAV: cpu time 17.8675: real time 17.9237
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7888: real time 0.7895
MIXING: cpu time 0.0471: real time 0.0472
--------------------------------------------
LOOP: cpu time 18.8436: real time 18.9005
eigenvalue-minimisations : 10405
total energy-change (2. order) :-0.1715288E-03 (-0.1067533E-02)
number of electron 512.0000059 magnetization
augmentation part -7.8810275 magnetization
Broyden mixing:
rms(total) = 0.90402E-02 rms(broyden)= 0.90387E-02
rms(prec ) = 0.98717E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5410
2.5401 1.6149 1.0073 1.2713 1.2713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35599502
-Hartree energ DENC = -2058.38583475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10711552
PAW double counting = 65829.19140954 -64750.97233050
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.61727472
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25856295 eV
energy without entropy = -964.25856295 energy(sigma->0) = -964.25856295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0547: real time 0.0549
SETDIJ: cpu time 0.0791: real time 0.0792
EDDAV: cpu time 18.1568: real time 18.2011
DOS: cpu time 0.0053: real time 0.0054
CHARGE: cpu time 0.7815: real time 0.7821
MIXING: cpu time 0.0523: real time 0.0525
--------------------------------------------
LOOP: cpu time 19.1298: real time 19.1751
eigenvalue-minimisations : 10776
total energy-change (2. order) : 0.2255994E-04 (-0.1054986E-03)
number of electron 512.0000059 magnetization
augmentation part -7.8817520 magnetization
Broyden mixing:
rms(total) = 0.24293E-02 rms(broyden)= 0.24284E-02
rms(prec ) = 0.27580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4768
2.5567 1.5712 1.5712 0.9485 1.1066 1.1066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35599502
-Hartree energ DENC = -2058.29004279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10159252
PAW double counting = 65851.00356583 -64772.78006425
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.52260579
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25854039 eV
energy without entropy = -964.25854039 energy(sigma->0) = -964.25854039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0466: real time 0.0467
SETDIJ: cpu time 0.0804: real time 0.0805
EDDAV: cpu time 18.0329: real time 18.0777
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.8221: real time 0.8231
MIXING: cpu time 0.0602: real time 0.0602
--------------------------------------------
LOOP: cpu time 19.0476: real time 19.0935
eigenvalue-minimisations : 10664
total energy-change (2. order) : 0.5130260E-06 (-0.8761047E-05)
number of electron 512.0000059 magnetization
augmentation part -7.8815907 magnetization
Broyden mixing:
rms(total) = 0.13991E-02 rms(broyden)= 0.13990E-02
rms(prec ) = 0.15089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4465
2.5490 1.6824 1.6824 1.0077 1.0077 1.0981 1.0981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35599502
-Hartree energ DENC = -2058.28405508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10144186
PAW double counting = 65850.45515298 -64772.23082768
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.51594553
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25853988 eV
energy without entropy = -964.25853988 energy(sigma->0) = -964.25853988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0630: real time 0.0631
SETDIJ: cpu time 0.0814: real time 0.0814
EDDAV: cpu time 17.5767: real time 17.6260
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7373: real time 0.7382
MIXING: cpu time 0.0473: real time 0.0474
--------------------------------------------
LOOP: cpu time 18.5110: real time 18.5614
eigenvalue-minimisations : 10496
total energy-change (2. order) :-0.3042378E-06 (-0.1935365E-05)
number of electron 512.0000059 magnetization
augmentation part -7.8813986 magnetization
Broyden mixing:
rms(total) = 0.60789E-03 rms(broyden)= 0.60776E-03
rms(prec ) = 0.64844E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4517
2.5497 1.9883 1.7876 0.9598 1.1035 1.1035 1.0607 1.0607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35599502
-Hartree energ DENC = -2058.26726789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10057014
PAW double counting = 65857.76160181 -64779.53625141
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.49900465
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25854018 eV
energy without entropy = -964.25854018 energy(sigma->0) = -964.25854018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0465: real time 0.0465
SETDIJ: cpu time 0.0788: real time 0.0788
EDDAV: cpu time 18.0796: real time 18.1228
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7708: real time 0.7716
MIXING: cpu time 0.0625: real time 0.0625
--------------------------------------------
LOOP: cpu time 19.0434: real time 19.0875
eigenvalue-minimisations : 10991
total energy-change (2. order) : 0.1920034E-06 (-0.1298713E-06)
number of electron 512.0000059 magnetization
augmentation part -7.8813629 magnetization
Broyden mixing:
rms(total) = 0.22626E-03 rms(broyden)= 0.22624E-03
rms(prec ) = 0.23609E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4705
2.5553 2.5553 1.5967 1.4883 1.0466 1.0466 1.0072 1.0072 0.9316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35599502
-Hartree energ DENC = -2058.26057348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10033683
PAW double counting = 65861.02634051 -64782.80044291
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.49199654
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25853999 eV
energy without entropy = -964.25853999 energy(sigma->0) = -964.25853999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0567: real time 0.0567
SETDIJ: cpu time 0.0826: real time 0.0828
EDDAV: cpu time 17.1739: real time 17.2178
DOS: cpu time 0.0067: real time 0.0067
CHARGE: cpu time 0.7801: real time 0.7813
MIXING: cpu time 0.0691: real time 0.0692
--------------------------------------------
LOOP: cpu time 18.1692: real time 18.2145
eigenvalue-minimisations : 10208
total energy-change (2. order) : 0.2738352E-07 (-0.3314766E-07)
number of electron 512.0000059 magnetization
augmentation part -7.8813061 magnetization
Broyden mixing:
rms(total) = 0.64689E-04 rms(broyden)= 0.64669E-04
rms(prec ) = 0.72035E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4976
2.7433 2.5162 1.8592 1.3801 1.3801 0.9931 0.9931 1.0760 1.0174 1.0174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35599502
-Hartree energ DENC = -2058.25369956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09997726
PAW double counting = 65863.04839077 -64784.82219713
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.48518619
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25853996 eV
energy without entropy = -964.25853996 energy(sigma->0) = -964.25853996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0571: real time 0.0572
SETDIJ: cpu time 0.0850: real time 0.0851
EDDAV: cpu time 17.3250: real time 17.3608
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.7587: real time 0.7597
MIXING: cpu time 0.0491: real time 0.0492
--------------------------------------------
LOOP: cpu time 18.2805: real time 18.3175
eigenvalue-minimisations : 10239
total energy-change (2. order) : 0.8064512E-07 (-0.3650852E-08)
number of electron 512.0000059 magnetization
augmentation part -7.8813319 magnetization
Broyden mixing:
rms(total) = 0.24928E-04 rms(broyden)= 0.24927E-04
rms(prec ) = 0.28520E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4931
2.7170 2.4799 2.2218 1.7123 1.0328 1.0328 1.2317 1.0774 1.0774 0.9205
0.9205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35599502
-Hartree energ DENC = -2058.25883391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10039863
PAW double counting = 65862.86218901 -64784.63601854
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.48992240
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25853988 eV
energy without entropy = -964.25853988 energy(sigma->0) = -964.25853988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0393: real time 0.0394
SETDIJ: cpu time 0.0811: real time 0.0810
EDDAV: cpu time 17.0174: real time 17.0528
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7452: real time 0.7461
MIXING: cpu time 0.0537: real time 0.0537
--------------------------------------------
LOOP: cpu time 17.9420: real time 17.9784
eigenvalue-minimisations : 10132
total energy-change (2. order) :-0.2181764E-07 (-0.8377233E-09)
number of electron 512.0000059 magnetization
augmentation part -7.8813285 magnetization
Broyden mixing:
rms(total) = 0.87156E-05 rms(broyden)= 0.87129E-05
rms(prec ) = 0.10150E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4868
2.6005 2.6005 1.9709 1.9709 1.3905 1.3905 1.0280 1.0280 1.0349 1.0349
0.9642 0.8276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35599502
-Hartree energ DENC = -2058.25826320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10035872
PAW double counting = 65862.77931437 -64784.55316330
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.48941099
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25853990 eV
energy without entropy = -964.25853990 energy(sigma->0) = -964.25853990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.0472: real time 0.0471
SETDIJ: cpu time 0.0798: real time 0.0800
EDDAV: cpu time 11.9049: real time 11.9328
DOS: cpu time 0.0055: real time 0.0054
CHARGE: cpu time 0.8353: real time 0.8358
MIXING: cpu time 0.0782: real time 0.0783
--------------------------------------------
LOOP: cpu time 12.9510: real time 12.9793
eigenvalue-minimisations : 6012
total energy-change (2. order) :-0.1260355E-07 (-0.2127030E-09)
number of electron 512.0000059 magnetization
augmentation part -7.8813244 magnetization
Broyden mixing:
rms(total) = 0.78043E-05 rms(broyden)= 0.78033E-05
rms(prec ) = 0.87862E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5057
2.7241 2.6918 2.4759 1.6898 1.6898 1.0362 1.0362 1.2105 1.1264 1.1264
0.9691 0.9691 0.8283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35599502
-Hartree energ DENC = -2058.25746580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10029893
PAW double counting = 65862.79546666 -64784.56931367
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.48867144
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25853992 eV
energy without entropy = -964.25853992 energy(sigma->0) = -964.25853992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.0654: real time 0.0654
SETDIJ: cpu time 0.0820: real time 0.0820
EDDAV: cpu time 11.7032: real time 11.7267
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.7815: real time 0.7819
MIXING: cpu time 0.0376: real time 0.0377
--------------------------------------------
LOOP: cpu time 12.6752: real time 12.6992
eigenvalue-minimisations : 5781
total energy-change (2. order) : 0.2306479E-08 (-0.5280482E-10)
number of electron 512.0000059 magnetization
augmentation part -7.8813236 magnetization
Broyden mixing:
rms(total) = 0.27649E-05 rms(broyden)= 0.27647E-05
rms(prec ) = 0.32002E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.8665 2.5117 2.5117 1.6195 1.6195 1.3053 1.3053 1.0406 1.0406 1.0386
1.0386 0.9543 0.8600 0.8600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35599502
-Hartree energ DENC = -2058.25775782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10032380
PAW double counting = 65862.76860964 -64784.54245930
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.48894125
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25853991 eV
energy without entropy = -964.25853991 energy(sigma->0) = -964.25853991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.0583: real time 0.0584
SETDIJ: cpu time 0.0800: real time 0.0800
EDDAV: cpu time 11.6494: real time 11.6768
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7465: real time 0.7470
MIXING: cpu time 0.0586: real time 0.0587
--------------------------------------------
LOOP: cpu time 12.5983: real time 12.6264
eigenvalue-minimisations : 5703
total energy-change (2. order) : 0.6906475E-08 (-0.2086269E-10)
number of electron 512.0000059 magnetization
augmentation part -7.8813247 magnetization
Broyden mixing:
rms(total) = 0.12062E-05 rms(broyden)= 0.12057E-05
rms(prec ) = 0.12719E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4343
2.8979 2.4891 2.4891 1.6057 1.6057 1.4079 1.4079 1.0419 1.0419 1.0220
1.0220 0.9599 0.9026 0.9026 0.7187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35599502
-Hartree energ DENC = -2058.25798587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10034123
PAW double counting = 65862.77383361 -64784.54768299
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.48915160
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25853991 eV
energy without entropy = -964.25853991 energy(sigma->0) = -964.25853991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.0473: real time 0.0475
SETDIJ: cpu time 0.0802: real time 0.0803
EDDAV: cpu time 11.5956: real time 11.6249
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7401: real time 0.7409
MIXING: cpu time 0.0562: real time 0.0563
--------------------------------------------
LOOP: cpu time 12.5247: real time 12.5551
eigenvalue-minimisations : 5704
total energy-change (2. order) : 0.1969511E-08 (-0.6982608E-11)
number of electron 512.0000059 magnetization
augmentation part -7.8813251 magnetization
Broyden mixing:
rms(total) = 0.99015E-06 rms(broyden)= 0.98995E-06
rms(prec ) = 0.10989E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4575
2.8624 2.5118 2.3902 1.9766 1.6591 1.6591 1.3091 1.0366 1.0366 1.1389
1.1389 1.0145 1.0145 0.9815 0.7950 0.7950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35599502
-Hartree energ DENC = -2058.25802413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10034434
PAW double counting = 65862.77731785 -64784.55116713
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.48918665
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25853990 eV
energy without entropy = -964.25853990 energy(sigma->0) = -964.25853990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.0495: real time 0.0496
SETDIJ: cpu time 0.0774: real time 0.0775
EDDAV: cpu time 11.3393: real time 11.3639
DOS: cpu time 0.0055: real time 0.0054
--------------------------------------------
LOOP: cpu time 11.4717: real time 11.4964
eigenvalue-minimisations : 5575
total energy-change (2. order) : 0.5154561E-09 (-0.4194249E-11)
number of electron 512.0000059 magnetization
augmentation part -7.8813251 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18160.35599502
-Hartree energ DENC = -2058.25797776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10034080
PAW double counting = 65862.78037700 -64784.55422603
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.48914358
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.25853990 eV
energy without entropy = -964.25853990 energy(sigma->0) = -964.25853990
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991
(the norm of the test charge is 1.0000)
1 -80.5170 2 -80.5167 3 -80.4745 4 -80.4746 5 -80.5170
6 -80.5167 7 -80.4745 8 -80.4746 9 -80.5170 10 -80.5168
11 -80.4745 12 -80.4746 13 -80.5170 14 -80.5167 15 -80.4745
16 -80.4746 17 -80.5170 18 -80.5167 19 -80.4745 20 -80.4746
21 -80.5170 22 -80.5167 23 -80.4745 24 -80.4746 25 -80.5170
26 -80.5168 27 -80.4745 28 -80.4746 29 -80.5170 30 -80.5167
31 -80.4745 32 -80.4746 33 -80.5170 34 -80.5167 35 -80.4745
36 -80.4746 37 -80.5170 38 -80.5167 39 -80.4745 40 -80.4746
41 -80.5170 42 -80.5168 43 -80.4745 44 -80.4746 45 -80.5170
46 -80.5167 47 -80.4745 48 -80.4746 49 -80.5170 50 -80.5167
51 -80.4745 52 -80.4746 53 -80.5170 54 -80.5167 55 -80.4745
56 -80.4746 57 -80.5170 58 -80.5168 59 -80.4745 60 -80.4746
61 -80.5170 62 -80.5167 63 -80.4745 64 -80.4746 65 -44.9022
66 -44.9020 67 -44.9634 68 -44.9632 69 -44.9022 70 -44.9020
71 -44.9634 72 -44.9632 73 -44.9022 74 -44.9020 75 -44.9634
76 -44.9632 77 -44.9022 78 -44.9020 79 -44.9634 80 -44.9632
81 -44.9022 82 -44.9020 83 -44.9634 84 -44.9632 85 -44.9022
86 -44.9020 87 -44.9634 88 -44.9632 89 -44.9022 90 -44.9020
91 -44.9634 92 -44.9632 93 -44.9022 94 -44.9020 95 -44.9634
96 -44.9632 97 -44.9022 98 -44.9020 99 -44.9634 100 -44.9632
101 -44.9022 102 -44.9020 103 -44.9634 104 -44.9632 105 -44.9022
106 -44.9020 107 -44.9634 108 -44.9632 109 -44.9022 110 -44.9020
111 -44.9634 112 -44.9632 113 -44.9022 114 -44.9020 115 -44.9634
116 -44.9632 117 -44.9022 118 -44.9020 119 -44.9634 120 -44.9632
121 -44.9022 122 -44.9020 123 -44.9634 124 -44.9632 125 -44.9022
126 -44.9020 127 -44.9634 128 -44.9632
E-fermi : 8.9829 XC(G=0): -11.3152 alpha+bet :-16.2924
Fermi energy: 8.9829313498
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -7.3376 2.00000
2 -6.5393 2.00000
3 -6.5393 2.00000
4 -6.2796 2.00000
5 -6.2796 2.00000
6 -6.1692 2.00000
7 -6.1331 2.00000
8 -5.5214 2.00000
9 -5.5214 2.00000
10 -5.5213 2.00000
11 -5.5213 2.00000
12 -5.4021 2.00000
13 -5.4021 2.00000
14 -5.3614 2.00000
15 -5.3614 2.00000
16 -5.1559 2.00000
17 -5.1559 2.00000
18 -5.1131 2.00000
19 -5.1130 2.00000
20 -4.4496 2.00000
21 -4.4496 2.00000
22 -4.4496 2.00000
23 -4.4496 2.00000
24 -4.3991 2.00000
25 -4.3991 2.00000
26 -4.3991 2.00000
27 -4.3991 2.00000
28 -4.3552 2.00000
29 -4.3552 2.00000
30 -3.9521 2.00000
31 -3.9521 2.00000
32 -3.9521 2.00000
33 -3.8058 2.00000
34 -3.4412 2.00000
35 -3.4412 2.00000
36 -3.4186 2.00000
37 -3.4186 2.00000
38 -3.4186 2.00000
39 -3.3771 2.00000
40 -3.3770 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 1.2803: real time 1.2815
FORLOC: cpu time 0.0130: real time 0.0130
FORNL : cpu time 6.1212: real time 6.1200
STRESS: cpu time 14.9290: real time 14.9366
FORCOR: cpu time 0.0385: real time 0.0386
FORHAR: cpu time 0.0124: real time 0.0124
MIXING: cpu time 0.0505: real time 0.0506
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 -6078.40714 -6078.45330 -6003.66387 0.00000 0.00209 0.00000
Hartree 671.79438 671.78862 714.67492 -0.00000 0.00019 0.00000
E(xc) -1819.53123 -1819.53144 -1817.89632 -0.00000 -0.00001 0.00000
Local -1292.02721 -1291.97860 -1400.81712 0.00000 -0.00217 -0.00000
n-local 2163.14561 2163.13506 2149.50728 0.00000 0.00033 -0.00000
augment -367.27189 -367.27386 -366.61639 0.00000 -0.00002 -0.00000
Kinetic 6012.69391 6012.68501 6015.06266 0.00000 -0.00022 -0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.58615 0.56120 0.44086 0.00000 0.00018 -0.00000
in kB 0.70300 0.67308 0.52875 0.00000 0.00022 -0.00000
external pressure = 0.63 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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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.349E-06 -.632E-03 -.129E+02 -.788E-14 -.113E-12 0.222E-13 0.350E-06 0.632E-03 0.129E+02 -.435E-07 -.665E-08 -.154E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.54402 0.89144 2.54650 -0.000000 0.000004 0.000127
1.54402 4.45721 7.60140 -0.000000 -0.000106 0.000146
0.00000 0.00000 0.01850 0.000000 0.000346 -0.000691
0.00000 10.69729 5.07336 -0.000000 -0.000080 0.000589
0.00000 3.56576 2.54650 -0.000000 0.000108 0.000157
0.00000 1.78289 7.60140 -0.000000 -0.000091 0.000171
1.54402 2.67434 0.01850 0.000000 0.000014 -0.000732
1.54402 2.67431 5.07336 -0.000000 0.000001 0.000626
1.54402 6.24009 2.54650 0.000000 0.000096 0.000153
1.54402 9.80586 7.60140 0.000000 -0.000109 0.000117
0.00000 5.34866 0.01850 0.000000 0.000044 -0.000714
0.00000 5.34864 5.07336 -0.000000 -0.000054 0.000606
0.00000 8.91441 2.54650 -0.000000 0.000113 0.000171
0.00000 7.13154 7.60140 -0.000000 -0.000104 0.000140
1.54402 8.02299 0.01850 0.000000 0.000013 -0.000711
1.54402 8.02296 5.07336 0.000000 -0.000045 0.000606
4.63208 0.89144 2.54650 -0.000000 0.000004 0.000127
4.63208 4.45721 7.60140 -0.000000 -0.000106 0.000146
3.08805 0.00000 0.01850 0.000000 0.000346 -0.000691
3.08805 10.69729 5.07336 -0.000000 -0.000080 0.000589
3.08805 3.56576 2.54650 -0.000000 0.000108 0.000157
3.08805 1.78289 7.60140 -0.000000 -0.000091 0.000171
4.63208 2.67434 0.01850 0.000000 0.000014 -0.000732
4.63208 2.67431 5.07336 0.000000 0.000001 0.000626
4.63208 6.24009 2.54650 -0.000000 0.000096 0.000153
4.63208 9.80586 7.60140 -0.000000 -0.000109 0.000117
3.08805 5.34866 0.01850 0.000000 0.000044 -0.000714
3.08805 5.34864 5.07336 0.000000 -0.000054 0.000606
3.08805 8.91441 2.54650 0.000000 0.000113 0.000171
3.08805 7.13154 7.60140 -0.000000 -0.000104 0.000140
4.63208 8.02299 0.01850 0.000000 0.000013 -0.000711
4.63208 8.02296 5.07336 -0.000000 -0.000045 0.000606
7.72012 0.89144 2.54650 0.000000 0.000004 0.000127
7.72012 4.45721 7.60140 -0.000000 -0.000106 0.000146
6.17610 0.00000 0.01850 0.000000 0.000346 -0.000691
6.17610 10.69729 5.07336 -0.000000 -0.000080 0.000589
6.17610 3.56576 2.54650 -0.000000 0.000108 0.000157
6.17610 1.78289 7.60140 -0.000000 -0.000091 0.000171
7.72012 2.67434 0.01850 0.000000 0.000014 -0.000732
7.72012 2.67431 5.07336 -0.000000 0.000001 0.000626
7.72012 6.24009 2.54650 0.000000 0.000096 0.000153
7.72012 9.80586 7.60140 -0.000000 -0.000109 0.000117
6.17610 5.34866 0.01850 0.000000 0.000044 -0.000714
6.17610 5.34864 5.07336 -0.000000 -0.000054 0.000606
6.17610 8.91441 2.54650 -0.000000 0.000113 0.000171
6.17610 7.13154 7.60140 -0.000000 -0.000104 0.000140
7.72012 8.02299 0.01850 0.000000 0.000013 -0.000711
7.72012 8.02296 5.07336 0.000000 -0.000045 0.000606
10.80818 0.89144 2.54650 -0.000000 0.000004 0.000127
10.80818 4.45721 7.60140 -0.000000 -0.000106 0.000146
9.26415 0.00000 0.01850 0.000000 0.000346 -0.000691
9.26415 10.69729 5.07336 -0.000000 -0.000080 0.000589
9.26415 3.56576 2.54650 -0.000000 0.000108 0.000157
9.26415 1.78289 7.60140 -0.000000 -0.000091 0.000171
10.80818 2.67434 0.01850 0.000000 0.000014 -0.000732
10.80818 2.67431 5.07336 -0.000000 0.000001 0.000626
10.80818 6.24009 2.54650 -0.000000 0.000096 0.000153
10.80818 9.80586 7.60140 -0.000000 -0.000109 0.000117
9.26415 5.34866 0.01850 -0.000000 0.000044 -0.000714
9.26415 5.34864 5.07336 -0.000000 -0.000054 0.000606
9.26415 8.91441 2.54650 -0.000000 0.000113 0.000171
9.26415 7.13154 7.60140 -0.000000 -0.000104 0.000140
10.80818 8.02299 0.01850 0.000000 0.000013 -0.000711
10.80818 8.02296 5.07336 -0.000000 -0.000045 0.000606
1.54402 0.89143 4.44749 0.000000 -0.000020 -0.001164
1.54402 4.45722 9.50239 -0.000000 -0.000046 -0.000590
0.00000 0.00000 1.91352 0.000000 -0.000062 0.001046
0.00000 10.69730 6.96842 0.000000 0.000077 0.000536
0.00000 3.56575 4.44749 0.000000 0.000064 -0.001162
0.00000 1.78290 9.50239 -0.000000 -0.000157 -0.000566
1.54402 2.67433 1.91352 0.000000 -0.000023 0.001025
1.54402 2.67433 6.96842 0.000000 0.000064 0.000520
1.54402 6.24008 4.44749 0.000000 0.000060 -0.001160
1.54402 9.80587 9.50239 -0.000000 -0.000151 -0.000623
0.00000 5.34865 1.91352 0.000000 -0.000064 0.001031
0.00000 5.34865 6.96842 -0.000000 0.000068 0.000531
0.00000 8.91440 4.44749 0.000000 0.000083 -0.001154
0.00000 7.13155 9.50239 -0.000000 -0.000048 -0.000592
1.54402 8.02298 1.91352 0.000000 -0.000063 0.001024
1.54402 8.02298 6.96842 0.000000 0.000067 0.000537
4.63208 0.89143 4.44749 0.000000 -0.000020 -0.001164
4.63208 4.45722 9.50239 -0.000000 -0.000046 -0.000590
3.08805 0.00000 1.91352 0.000000 -0.000062 0.001046
3.08805 10.69730 6.96842 0.000000 0.000077 0.000536
3.08805 3.56575 4.44749 0.000000 0.000064 -0.001162
3.08805 1.78290 9.50239 -0.000000 -0.000157 -0.000566
4.63208 2.67433 1.91352 0.000000 -0.000023 0.001025
4.63208 2.67433 6.96842 0.000000 0.000064 0.000520
4.63208 6.24008 4.44749 0.000000 0.000060 -0.001160
4.63208 9.80587 9.50239 -0.000000 -0.000151 -0.000623
3.08805 5.34865 1.91352 0.000000 -0.000064 0.001031
3.08805 5.34865 6.96842 -0.000000 0.000068 0.000531
3.08805 8.91440 4.44749 0.000000 0.000083 -0.001154
3.08805 7.13155 9.50239 -0.000000 -0.000048 -0.000592
4.63208 8.02298 1.91352 0.000000 -0.000063 0.001024
4.63208 8.02298 6.96842 0.000000 0.000067 0.000537
7.72012 0.89143 4.44749 0.000000 -0.000020 -0.001164
7.72012 4.45722 9.50239 -0.000000 -0.000046 -0.000590
6.17610 0.00000 1.91352 0.000000 -0.000062 0.001046
6.17610 10.69730 6.96842 0.000000 0.000077 0.000536
6.17610 3.56575 4.44749 0.000000 0.000064 -0.001162
6.17610 1.78290 9.50239 -0.000000 -0.000157 -0.000566
7.72012 2.67433 1.91352 0.000000 -0.000023 0.001025
7.72012 2.67433 6.96842 0.000000 0.000064 0.000520
7.72012 6.24008 4.44749 0.000000 0.000060 -0.001160
7.72012 9.80587 9.50239 -0.000000 -0.000151 -0.000623
6.17610 5.34865 1.91352 0.000000 -0.000064 0.001031
6.17610 5.34865 6.96842 -0.000000 0.000068 0.000531
6.17610 8.91440 4.44749 0.000000 0.000083 -0.001154
6.17610 7.13155 9.50239 -0.000000 -0.000048 -0.000592
7.72012 8.02298 1.91352 0.000000 -0.000063 0.001024
7.72012 8.02298 6.96842 0.000000 0.000067 0.000537
10.80818 0.89143 4.44749 0.000000 -0.000020 -0.001164
10.80818 4.45722 9.50239 -0.000000 -0.000046 -0.000590
9.26415 0.00000 1.91352 0.000000 -0.000062 0.001046
9.26415 10.69730 6.96842 0.000000 0.000077 0.000536
9.26415 3.56575 4.44749 0.000000 0.000064 -0.001162
9.26415 1.78290 9.50239 -0.000000 -0.000157 -0.000566
10.80818 2.67433 1.91352 0.000000 -0.000023 0.001025
10.80818 2.67433 6.96842 0.000000 0.000064 0.000520
10.80818 6.24008 4.44749 0.000000 0.000060 -0.001160
10.80818 9.80587 9.50239 -0.000000 -0.000151 -0.000623
9.26415 5.34865 1.91352 0.000000 -0.000064 0.001031
9.26415 5.34865 6.96842 -0.000000 0.000068 0.000531
9.26415 8.91440 4.44749 0.000000 0.000083 -0.001154
9.26415 7.13155 9.50239 -0.000000 -0.000048 -0.000592
10.80818 8.02298 1.91352 0.000000 -0.000063 0.001024
10.80818 8.02298 6.96842 -0.000000 0.000067 0.000537
-----------------------------------------------------------------------------------
total drift: -0.000000 0.000000 -0.002892
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -964.25853990 eV
energy without entropy= -964.25853990 energy(sigma->0) = -964.25853990
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.1718: real time 0.1721
--------------------------------------------------------------------------------------------------------
stress matrix after NEB project (eV)
0.58615 0.00000 -0.00000
0.00000 0.56120 0.00018
-0.00000 0.00018 0.44086
FORCES: max atom, RMS 0.001164 0.000711
FORCE total and by dimension 0.008040 0.001164
Stress total and by dimension 0.923513 0.586149
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
HAMIL1: cpu time 551.2684: real time 552.0343
LRDIAG: cpu time 4.7016: real time 4.7045
LRDIIS: cpu time 21.8880: real time 21.9161
--------------------------------------------
LOOP: cpu time 577.8581: real time 578.6550
free energy TOTEN = -2843.60474195 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
HAMIL1: cpu time 545.2222: real time 545.9032
LRDIAG: cpu time 5.2160: real time 5.2192
LRDIIS: cpu time 14.0930: real time 14.1099
--------------------------------------------
LOOP: cpu time 564.5312: real time 565.2324
free energy TOTEN = -1861.66398161 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
HAMIL1: cpu time 547.8460: real time 548.6275
LRDIAG: cpu time 3.1160: real time 3.1182
LRDIIS: cpu time 13.8319: real time 13.8521
--------------------------------------------
LOOP: cpu time 564.7940: real time 565.5979
free energy TOTEN = -1865.81544735 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
LRDIAG: cpu time 2.5254: real time 2.5264
LRDIIS: cpu time 14.7678: real time 14.7856
--------------------------------------------
LOOP: cpu time 17.2931: real time 17.3118
free energy TOTEN = -1866.01942885 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
LRDIAG: cpu time 3.1750: real time 3.1764
LRDIIS: cpu time 14.9412: real time 14.9600
--------------------------------------------
LOOP: cpu time 18.1162: real time 18.1364
free energy TOTEN = -1866.03037333 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
LRDIAG: cpu time 3.1220: real time 3.1235
LRDIIS: cpu time 15.6882: real time 15.7085
--------------------------------------------
LOOP: cpu time 18.8102: real time 18.8320
free energy TOTEN = -1866.03098310 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
LRDIAG: cpu time 3.1175: real time 3.1199
LRDIIS: cpu time 16.4622: real time 16.4827
--------------------------------------------
LOOP: cpu time 19.5796: real time 19.6026
free energy TOTEN = -1866.03114318 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
LRDIAG: cpu time 3.1667: real time 3.1685
LRDIIS: cpu time 17.0767: real time 17.1006
--------------------------------------------
LOOP: cpu time 20.2434: real time 20.2690
free energy TOTEN = -1866.03106456 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
LRDIAG: cpu time 3.0855: real time 3.0871
LRDIIS: cpu time 18.0408: real time 18.0650
--------------------------------------------
LOOP: cpu time 21.1264: real time 21.1522
free energy TOTEN = -1866.03110083 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
HAMIL1: cpu time 804.9498: real time 809.1987
LRDIAG: cpu time 5.0939: real time 5.1265
LRDIIS: cpu time 24.2802: real time 24.3616
--------------------------------------------
LOOP: cpu time 834.3241: real time 838.6870
free energy TOTEN = -2757.36383064 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
HAMIL1: cpu time 554.0612: real time 554.9711
LRDIAG: cpu time 5.2394: real time 5.2472
LRDIIS: cpu time 21.8084: real time 21.9120
--------------------------------------------
LOOP: cpu time 581.1089: real time 582.1301
free energy TOTEN = -1860.81091964 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
HAMIL1: cpu time 555.1697: real time 556.0444
LRDIAG: cpu time 3.4962: real time 3.4995
LRDIIS: cpu time 14.7597: real time 14.7849
--------------------------------------------
LOOP: cpu time 573.4257: real time 574.3290
free energy TOTEN = -1864.87822634 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
LRDIAG: cpu time 3.5019: real time 3.5084
LRDIIS: cpu time 15.4953: real time 15.5286
--------------------------------------------
LOOP: cpu time 18.9970: real time 19.0368
free energy TOTEN = -1865.06398193 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
LRDIAG: cpu time 3.7553: real time 3.7665
LRDIIS: cpu time 21.0677: real time 21.1686
--------------------------------------------
LOOP: cpu time 24.8237: real time 24.9357
free energy TOTEN = -1865.06927310 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
LRDIAG: cpu time 3.5940: real time 3.6079
LRDIIS: cpu time 21.6446: real time 21.7469
--------------------------------------------
LOOP: cpu time 25.2386: real time 25.3548
free energy TOTEN = -1865.07010820 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
LRDIAG: cpu time 3.5952: real time 3.6090
LRDIIS: cpu time 22.6534: real time 22.7625
--------------------------------------------
LOOP: cpu time 26.2480: real time 26.3709
free energy TOTEN = -1865.07029621 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
LRDIAG: cpu time 3.5803: real time 3.5942
LRDIIS: cpu time 23.9839: real time 24.0980
--------------------------------------------
LOOP: cpu time 27.5644: real time 27.6923
free energy TOTEN = -1865.07044057 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
LRDIAG: cpu time 3.7392: real time 3.7531
LRDIIS: cpu time 22.8819: real time 22.9675
--------------------------------------------
LOOP: cpu time 26.6210: real time 26.7204
free energy TOTEN = -1865.07051892 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
HAMIL1: cpu time 547.6195: real time 548.4709
LRDIAG: cpu time 5.0546: real time 5.0576
LRDIIS: cpu time 22.6688: real time 22.7049
--------------------------------------------
LOOP: cpu time 575.3432: real time 576.2336
free energy TOTEN = -2789.78354369 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
HAMIL1: cpu time 551.1927: real time 552.3078
LRDIAG: cpu time 5.1020: real time 5.1056
LRDIIS: cpu time 14.2525: real time 14.2712
--------------------------------------------
LOOP: cpu time 570.5474: real time 571.6847
free energy TOTEN = -1874.44965470 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
HAMIL1: cpu time 554.4349: real time 555.2977
LRDIAG: cpu time 3.4849: real time 3.4873
LRDIIS: cpu time 14.7381: real time 14.7577
--------------------------------------------
LOOP: cpu time 572.6577: real time 573.5426
free energy TOTEN = -1878.47258541 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
LRDIAG: cpu time 3.5065: real time 3.5083
LRDIIS: cpu time 14.8596: real time 14.8897
--------------------------------------------
LOOP: cpu time 18.3660: real time 18.3980
free energy TOTEN = -1878.44710821 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
LRDIAG: cpu time 3.4869: real time 3.4886
LRDIIS: cpu time 15.8113: real time 15.8332
--------------------------------------------
LOOP: cpu time 19.2982: real time 19.3218
free energy TOTEN = -1878.51530781 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
LRDIAG: cpu time 3.3786: real time 3.3797
LRDIIS: cpu time 16.5790: real time 16.6027
--------------------------------------------
LOOP: cpu time 19.9577: real time 19.9825
free energy TOTEN = -1878.45109403 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
LRDIAG: cpu time 4.1670: real time 4.1681
LRDIIS: cpu time 16.9827: real time 17.0068
--------------------------------------------
LOOP: cpu time 21.1497: real time 21.1750
free energy TOTEN = -1878.40911062 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
LRDIAG: cpu time 3.4894: real time 3.4923
LRDIIS: cpu time 17.8538: real time 17.8800
--------------------------------------------
LOOP: cpu time 21.3432: real time 21.3723
free energy TOTEN = -1878.39806390 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
LRDIAG: cpu time 3.4490: real time 3.4511
LRDIIS: cpu time 18.7396: real time 18.7696
--------------------------------------------
LOOP: cpu time 22.1886: real time 22.2207
free energy TOTEN = -1878.45688649 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 3.9587: real time 3.9641
HAMIL1: cpu time 6.9666: real time 6.9804
LRDIAG: cpu time 3.8487: real time 3.8537
LRDIIS: cpu time 16.2231: real time 16.2576
LRDIAG: cpu time 5.1698: real time 5.1757
--------------------------------------------
LOOP: cpu time 36.1671: real time 36.2317
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 = -22.47866822
---------------------------------------------------
free energy TOTEN = -22.47866822 eV
energy without entropy = -22.47866822
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 4.4120: real time 4.4215
HAMIL1: cpu time 7.0039: real time 7.0152
LRDIAG: cpu time 3.8809: real time 3.8852
LRDIIS: cpu time 14.6122: real time 14.6414
LRDIAG: cpu time 5.0816: real time 5.0869
--------------------------------------------
LOOP: cpu time 34.9909: real time 35.0503
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.00000000
-V(xc)+E(xc) XCENC = -0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.06675517
---------------------------------------------------
free energy TOTEN = -23.06675517 eV
energy without entropy = -23.06675517
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 4.4426: real time 4.4499
HAMIL1: cpu time 6.9468: real time 6.9601
LRDIAG: cpu time 3.8228: real time 3.8340
LRDIIS: cpu time 14.7498: real time 14.7812
LRDIAG: cpu time 3.5149: real time 3.5197
--------------------------------------------
LOOP: cpu time 33.4771: real time 33.5451
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 = -23.07590616
---------------------------------------------------
free energy TOTEN = -23.07590616 eV
energy without entropy = -23.07590616
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 4.4132: real time 4.4210
HAMIL1: cpu time 7.0068: real time 7.0306
LRDIAG: cpu time 3.9835: real time 3.9972
LRDIIS: cpu time 15.0777: real time 15.1015
LRDIAG: cpu time 3.5401: real time 3.5415
--------------------------------------------
LOOP: cpu time 34.0216: real time 34.0920
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 = -23.07630406
---------------------------------------------------
free energy TOTEN = -23.07630406 eV
energy without entropy = -23.07630406
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 4.4010: real time 4.4062
HAMIL1: cpu time 6.9235: real time 6.9489
LRDIAG: cpu time 3.9859: real time 3.9890
LRDIIS: cpu time 14.1162: real time 14.1375
LRDIAG: cpu time 3.2674: real time 3.2700
--------------------------------------------
LOOP: cpu time 32.6942: real time 32.7519
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 = -23.07633362
---------------------------------------------------
free energy TOTEN = -23.07633362 eV
energy without entropy = -23.07633362
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 4.0111: real time 4.0168
HAMIL1: cpu time 6.7131: real time 6.7398
LRDIAG: cpu time 3.7601: real time 3.7625
LRDIIS: cpu time 15.7493: real time 15.7716
LRDIAG: cpu time 3.1712: real time 3.1730
--------------------------------------------
LOOP: cpu time 33.4051: real time 33.4640
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 = -23.07633536
---------------------------------------------------
free energy TOTEN = -23.07633536 eV
energy without entropy = -23.07633536
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 4.1297: real time 4.1346
HAMIL1: cpu time 6.4733: real time 6.5021
LRDIAG: cpu time 3.6614: real time 3.6649
LRDIIS: cpu time 16.2868: real time 16.3133
LRDIAG: cpu time 3.2448: real time 3.2479
--------------------------------------------
LOOP: cpu time 33.7961: real time 33.8628
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 = -23.07633701
---------------------------------------------------
free energy TOTEN = -23.07633701 eV
energy without entropy = -23.07633701
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 4.0742: real time 4.0792
HAMIL1: cpu time 6.5359: real time 6.5494
LRDIAG: cpu time 4.4439: real time 4.4483
LRDIIS: cpu time 15.6764: real time 15.7015
LRDIAG: cpu time 3.1598: real time 3.1628
--------------------------------------------
LOOP: cpu time 33.8903: real time 33.9415
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 = -23.07633813
---------------------------------------------------
free energy TOTEN = -23.07633813 eV
energy without entropy = -23.07633813
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 46.152 -0.000 -0.000
dielectric tensor component 1 : 7.252 -0.000 -0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 4.0126: real time 4.0201
HAMIL1: cpu time 6.9320: real time 6.9448
LRDIAG: cpu time 3.8563: real time 3.8615
LRDIIS: cpu time 16.4356: real time 16.4646
LRDIAG: cpu time 4.6157: real time 4.6384
--------------------------------------------
LOOP: cpu time 35.8524: real time 35.9295
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 = -22.47147322
---------------------------------------------------
free energy TOTEN = -22.47147322 eV
energy without entropy = -22.47147322
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 3.9931: real time 4.0001
HAMIL1: cpu time 6.5569: real time 6.5690
LRDIAG: cpu time 3.8201: real time 3.8245
LRDIIS: cpu time 14.8040: real time 14.8316
LRDIAG: cpu time 4.6194: real time 4.6255
--------------------------------------------
LOOP: cpu time 33.7937: real time 33.8509
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 = -23.05301577
---------------------------------------------------
free energy TOTEN = -23.05301577 eV
energy without entropy = -23.05301577
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 3.9881: real time 3.9967
HAMIL1: cpu time 6.6603: real time 6.6738
LRDIAG: cpu time 3.3439: real time 3.3455
LRDIIS: cpu time 14.2381: real time 14.2603
LRDIAG: cpu time 3.4747: real time 3.4768
--------------------------------------------
LOOP: cpu time 31.7054: real time 31.7533
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 = -23.06204534
---------------------------------------------------
free energy TOTEN = -23.06204534 eV
energy without entropy = -23.06204534
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 4.5237: real time 4.5307
HAMIL1: cpu time 6.5556: real time 6.5692
LRDIAG: cpu time 3.4863: real time 3.4900
LRDIIS: cpu time 14.5121: real time 14.5401
LRDIAG: cpu time 3.2153: real time 3.2183
--------------------------------------------
LOOP: cpu time 32.2931: real time 32.3486
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 = -23.06244093
---------------------------------------------------
free energy TOTEN = -23.06244093 eV
energy without entropy = -23.06244093
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 4.0774: real time 4.0835
HAMIL1: cpu time 7.2323: real time 7.2442
LRDIAG: cpu time 3.9248: real time 3.9288
LRDIIS: cpu time 15.7283: real time 15.7598
LRDIAG: cpu time 3.9276: real time 3.9304
--------------------------------------------
LOOP: cpu time 34.8906: real time 34.9467
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 = -23.06246971
---------------------------------------------------
free energy TOTEN = -23.06246971 eV
energy without entropy = -23.06246971
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 5.2866: real time 5.2936
HAMIL1: cpu time 7.3071: real time 7.3172
LRDIAG: cpu time 3.8387: real time 3.8416
LRDIIS: cpu time 15.8352: real time 15.8594
LRDIAG: cpu time 3.5620: real time 3.5649
--------------------------------------------
LOOP: cpu time 35.8299: real time 35.8771
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 = -23.06247159
---------------------------------------------------
free energy TOTEN = -23.06247159 eV
energy without entropy = -23.06247159
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 4.4240: real time 4.4289
HAMIL1: cpu time 7.1061: real time 7.1195
LRDIAG: cpu time 3.8781: real time 3.8817
LRDIIS: cpu time 16.3565: real time 16.3893
LRDIAG: cpu time 3.4862: real time 3.4878
--------------------------------------------
LOOP: cpu time 35.2510: real time 35.3074
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 = -23.06247180
---------------------------------------------------
free energy TOTEN = -23.06247180 eV
energy without entropy = -23.06247180
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 4.3965: real time 4.4032
HAMIL1: cpu time 6.9987: real time 7.0145
LRDIAG: cpu time 3.6419: real time 3.6441
LRDIIS: cpu time 15.5945: real time 15.6284
LRDIAG: cpu time 3.5699: real time 3.5726
--------------------------------------------
LOOP: cpu time 34.2017: real time 34.2630
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 = -23.06247240
---------------------------------------------------
free energy TOTEN = -23.06247240 eV
energy without entropy = -23.06247240
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : -0.000 46.124 -0.000
dielectric tensor component 2 : -0.000 7.248 -0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 3.9810: real time 3.9885
HAMIL1: cpu time 6.9666: real time 6.9813
LRDIAG: cpu time 3.8098: real time 3.8142
LRDIIS: cpu time 16.4845: real time 16.5214
LRDIAG: cpu time 4.2492: real time 4.2547
--------------------------------------------
LOOP: cpu time 35.4913: real time 35.5603
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 = -23.41708824
---------------------------------------------------
free energy TOTEN = -23.41708824 eV
energy without entropy = -23.41708824
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 4.4498: real time 4.4572
HAMIL1: cpu time 7.0527: real time 7.0678
LRDIAG: cpu time 3.8742: real time 3.8794
LRDIIS: cpu time 14.7261: real time 14.7620
LRDIAG: cpu time 4.1985: real time 4.2037
--------------------------------------------
LOOP: cpu time 34.3016: real time 34.3704
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 = -24.13092417
---------------------------------------------------
free energy TOTEN = -24.13092417 eV
energy without entropy = -24.13092417
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 4.3703: real time 4.3804
HAMIL1: cpu time 7.0223: real time 7.0358
LRDIAG: cpu time 3.8075: real time 3.8124
LRDIIS: cpu time 14.6453: real time 14.6758
LRDIAG: cpu time 3.4459: real time 3.4492
--------------------------------------------
LOOP: cpu time 33.2915: real time 33.3538
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 = -24.14172923
---------------------------------------------------
free energy TOTEN = -24.14172923 eV
energy without entropy = -24.14172923
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 4.5540: real time 4.5613
HAMIL1: cpu time 7.0719: real time 7.0876
LRDIAG: cpu time 3.8328: real time 3.8377
LRDIIS: cpu time 15.1181: real time 15.1502
LRDIAG: cpu time 3.4960: real time 3.4986
--------------------------------------------
LOOP: cpu time 34.0730: real time 34.1356
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 = -24.14214295
---------------------------------------------------
free energy TOTEN = -24.14214295 eV
energy without entropy = -24.14214295
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 4.3752: real time 4.3835
HAMIL1: cpu time 6.9899: real time 7.0038
LRDIAG: cpu time 3.8251: real time 3.8295
LRDIIS: cpu time 15.4031: real time 15.4386
LRDIAG: cpu time 3.5327: real time 3.5367
--------------------------------------------
LOOP: cpu time 34.1263: real time 34.1923
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 = -24.14217050
---------------------------------------------------
free energy TOTEN = -24.14217050 eV
energy without entropy = -24.14217050
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 4.4113: real time 4.4202
HAMIL1: cpu time 7.0328: real time 7.0468
LRDIAG: cpu time 3.8309: real time 3.8337
LRDIIS: cpu time 15.9136: real time 15.9534
LRDIAG: cpu time 3.4837: real time 3.4855
--------------------------------------------
LOOP: cpu time 34.6723: real time 34.7397
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.00000000
-V(xc)+E(xc) XCENC = -0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -24.14217251
---------------------------------------------------
free energy TOTEN = -24.14217251 eV
energy without entropy = -24.14217251
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 4.3369: real time 4.3439
HAMIL1: cpu time 6.9904: real time 7.0039
LRDIAG: cpu time 3.4976: real time 3.5012
LRDIIS: cpu time 16.3678: real time 16.4030
LRDIAG: cpu time 3.5368: real time 3.5394
--------------------------------------------
LOOP: cpu time 34.7296: real time 34.7915
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 = -24.14217353
---------------------------------------------------
free energy TOTEN = -24.14217353 eV
energy without entropy = -24.14217353
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 4.4822: real time 4.4876
HAMIL1: cpu time 6.9458: real time 6.9592
LRDIAG: cpu time 3.8307: real time 3.8323
LRDIIS: cpu time 16.5799: real time 16.6104
LRDIAG: cpu time 3.1881: real time 3.1911
--------------------------------------------
LOOP: cpu time 35.0269: real time 35.0807
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 = -24.14217499
---------------------------------------------------
free energy TOTEN = -24.14217499 eV
energy without entropy = -24.14217499
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.001 48.282
dielectric tensor component 3 : -0.000 -0.000 7.540
--------------------------------------------------------------------------------------------------------
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
------------------------------------------------------
7.251643 -0.000009 -0.000041
-0.000017 7.247880 -0.000070
-0.000040 -0.000047 7.540135
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
POT+DIJ: cpu time 4.8683: real time 4.8762
HAMIL1: cpu time 7.0277: real time 7.0421
LRDIAG: cpu time 3.8905: real time 3.8995
LRDIIS: cpu time 15.6150: real time 15.6438
LRDIAG: cpu time 5.1458: real time 5.1503
--------------------------------------------
LOOP: cpu time 36.5475: real time 36.6122
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 = -22.47866822
---------------------------------------------------
free energy TOTEN = -22.47866822 eV
energy without entropy = -22.47866822
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 4.1336: real time 4.1377
HAMIL1: cpu time 6.2679: real time 6.2779
LRDIAG: cpu time 3.8969: real time 3.9004
LRDIIS: cpu time 14.6225: real time 14.6470
LRDIAG: cpu time 5.1213: real time 5.1264
MIXING: cpu time 0.0569: real time 0.0569
--------------------------------------------
LOOP: cpu time 37.1867: real time 37.2364
Broyden mixing:
rms(total) = 0.69584E+00 rms(broyden)= 0.69573E+00
rms(prec ) = 0.82026E+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 = -23.06675517
---------------------------------------------------
free energy TOTEN = -23.06675517 eV
energy without entropy = -23.06675517
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 4.3372: real time 4.3431
HAMIL1: cpu time 6.9327: real time 6.9453
LRDIAG: cpu time 3.0559: real time 3.0589
LRDIIS: cpu time 14.8207: real time 14.8501
LRDIAG: cpu time 3.9248: real time 3.9278
MIXING: cpu time 0.0488: real time 0.0489
--------------------------------------------
LOOP: cpu time 35.6369: real time 35.6945
Broyden mixing:
rms(total) = 0.41092E+00 rms(broyden)= 0.41091E+00
rms(prec ) = 0.47813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3590
2.3590
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43830920
-V(xc)+E(xc) XCENC = 0.25232337
PAW double counting = 1.95118022 -1.94902093
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.23290788
---------------------------------------------------
free energy TOTEN = -22.41673442 eV
energy without entropy = -22.41673442
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 4.2768: real time 4.2822
HAMIL1: cpu time 7.0451: real time 7.0559
LRDIAG: cpu time 3.8282: real time 3.8321
LRDIIS: cpu time 14.9023: real time 14.9220
LRDIAG: cpu time 3.5504: real time 3.5543
MIXING: cpu time 0.0565: real time 0.0567
--------------------------------------------
LOOP: cpu time 36.7903: real time 36.8373
Broyden mixing:
rms(total) = 0.64077E-01 rms(broyden)= 0.64074E-01
rms(prec ) = 0.72799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2196
2.0633 2.3759
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33008622
-V(xc)+E(xc) XCENC = 1.41703767
PAW double counting = 10.44276027 -10.42943595
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.42590019
---------------------------------------------------
free energy TOTEN = -22.32562441 eV
energy without entropy = -22.32562441
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 4.2394: real time 4.2466
HAMIL1: cpu time 7.0019: real time 7.0148
LRDIAG: cpu time 3.8773: real time 3.8809
LRDIIS: cpu time 14.7471: real time 14.7706
LRDIAG: cpu time 3.3180: real time 3.3199
MIXING: cpu time 0.0682: real time 0.0682
--------------------------------------------
LOOP: cpu time 35.8352: real time 35.8843
Broyden mixing:
rms(total) = 0.76502E-02 rms(broyden)= 0.76492E-02
rms(prec ) = 0.83592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0221
1.5022 2.4730 2.0912
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40519596
-V(xc)+E(xc) XCENC = 1.54778268
PAW double counting = 10.34899060 -10.33350852
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51959542
---------------------------------------------------
free energy TOTEN = -22.36152661 eV
energy without entropy = -22.36152661
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 4.0333: real time 4.0372
HAMIL1: cpu time 6.6225: real time 6.6328
LRDIAG: cpu time 3.5495: real time 3.5512
LRDIIS: cpu time 14.8814: real time 14.9023
LRDIAG: cpu time 3.1921: real time 3.1941
MIXING: cpu time 0.0800: real time 0.0803
--------------------------------------------
LOOP: cpu time 35.1238: real time 35.1649
Broyden mixing:
rms(total) = 0.37130E-02 rms(broyden)= 0.37127E-02
rms(prec ) = 0.39842E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1202
1.0580 3.0520 1.8671 2.5038
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41838916
-V(xc)+E(xc) XCENC = 1.56182110
PAW double counting = 10.14635154 -10.13090941
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52549621
---------------------------------------------------
free energy TOTEN = -22.36662214 eV
energy without entropy = -22.36662214
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 3.9952: real time 4.0020
HAMIL1: cpu time 7.1036: real time 7.1182
LRDIAG: cpu time 3.8787: real time 3.8834
LRDIIS: cpu time 14.7682: real time 14.7927
LRDIAG: cpu time 3.5606: real time 3.5637
MIXING: cpu time 0.0659: real time 0.0660
--------------------------------------------
LOOP: cpu time 36.5253: real time 36.5834
Broyden mixing:
rms(total) = 0.76541E-03 rms(broyden)= 0.76529E-03
rms(prec ) = 0.89934E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8671
2.8479 2.4399 1.9708 1.1584 0.9186
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42167560
-V(xc)+E(xc) XCENC = 1.56821570
PAW double counting = 9.94364793 -9.92830017
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53195219
---------------------------------------------------
free energy TOTEN = -22.37006433 eV
energy without entropy = -22.37006433
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 4.3729: real time 4.3807
HAMIL1: cpu time 6.7944: real time 6.8065
LRDIAG: cpu time 3.5298: real time 3.5335
LRDIIS: cpu time 15.7408: real time 15.7680
LRDIAG: cpu time 3.5299: real time 3.5329
MIXING: cpu time 0.0486: real time 0.0487
--------------------------------------------
LOOP: cpu time 37.1496: real time 37.2063
Broyden mixing:
rms(total) = 0.20067E-03 rms(broyden)= 0.20063E-03
rms(prec ) = 0.23451E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8895
2.9075 2.4533 2.0117 2.0117 0.9763 0.9763
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42430798
-V(xc)+E(xc) XCENC = 1.56890463
PAW double counting = 9.96923040 -9.95387385
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52985667
---------------------------------------------------
free energy TOTEN = -22.36990348 eV
energy without entropy = -22.36990348
----------------------------------------- Iteration 1( 9) ---------------------------------------
POT+DIJ: cpu time 4.3906: real time 4.3980
HAMIL1: cpu time 5.9961: real time 6.0052
LRDIAG: cpu time 3.9820: real time 3.9851
LRDIIS: cpu time 16.2296: real time 16.2600
LRDIAG: cpu time 3.5590: real time 3.5628
MIXING: cpu time 0.0491: real time 0.0491
--------------------------------------------
LOOP: cpu time 36.6570: real time 36.7141
Broyden mixing:
rms(total) = 0.42413E-04 rms(broyden)= 0.42402E-04
rms(prec ) = 0.48142E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8242
2.8879 2.5039 2.3214 1.9133 1.1970 1.0177 0.9281
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42389316
-V(xc)+E(xc) XCENC = 1.56887453
PAW double counting = 9.97163556 -9.95626886
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53031197
---------------------------------------------------
free energy TOTEN = -22.36996391 eV
energy without entropy = -22.36996391
----------------------------------------- Iteration 1( 10) ---------------------------------------
POT+DIJ: cpu time 4.4136: real time 4.4215
HAMIL1: cpu time 7.0358: real time 7.0471
LRDIAG: cpu time 3.8605: real time 3.8641
LRDIIS: cpu time 16.7920: real time 16.8244
LRDIAG: cpu time 3.5842: real time 3.5881
MIXING: cpu time 0.0797: real time 0.0798
--------------------------------------------
LOOP: cpu time 38.9134: real time 38.9768
Broyden mixing:
rms(total) = 0.19565E-04 rms(broyden)= 0.19563E-04
rms(prec ) = 0.21098E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8799
2.9320 2.7086 2.4583 2.1549 1.8712 1.0072 0.9535 0.9535
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42389778
-V(xc)+E(xc) XCENC = 1.56885221
PAW double counting = 9.97160378 -9.95623792
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53028878
---------------------------------------------------
free energy TOTEN = -22.36996848 eV
energy without entropy = -22.36996848
----------------------------------------- Iteration 1( 11) ---------------------------------------
POT+DIJ: cpu time 4.4176: real time 4.4240
HAMIL1: cpu time 7.0843: real time 7.0967
LRDIAG: cpu time 4.3245: real time 4.3299
LRDIIS: cpu time 17.6924: real time 17.7253
LRDIAG: cpu time 4.0664: real time 4.0702
MIXING: cpu time 0.0697: real time 0.0699
--------------------------------------------
LOOP: cpu time 41.4290: real time 41.4951
Broyden mixing:
rms(total) = 0.62728E-05 rms(broyden)= 0.62723E-05
rms(prec ) = 0.75685E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7866
2.9245 2.7459 2.4489 2.1509 1.9124 1.0414 1.0414 0.9480 0.8665
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42388212
-V(xc)+E(xc) XCENC = 1.56885817
PAW double counting = 9.97271055 -9.95734351
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53031426
---------------------------------------------------
free energy TOTEN = -22.36997115 eV
energy without entropy = -22.36997115
----------------------------------------- Iteration 1( 12) ---------------------------------------
POT+DIJ: cpu time 4.9332: real time 4.9405
HAMIL1: cpu time 7.0246: real time 7.0374
LRDIAG: cpu time 2.7996: real time 2.8019
LRDIIS: cpu time 18.2464: real time 18.2802
LRDIAG: cpu time 3.5689: real time 3.5709
MIXING: cpu time 0.0768: real time 0.0770
--------------------------------------------
LOOP: cpu time 39.7696: real time 39.8319
Broyden mixing:
rms(total) = 0.13674E-05 rms(broyden)= 0.13670E-05
rms(prec ) = 0.15295E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7243
2.9333 2.7277 2.4464 2.1580 1.8965 1.1545 1.1545 0.9303 0.9303 0.9117
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42388990
-V(xc)+E(xc) XCENC = 1.56885836
PAW double counting = 9.97265471 -9.95728788
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53030642
---------------------------------------------------
free energy TOTEN = -22.36997113 eV
energy without entropy = -22.36997113
----------------------------------------- Iteration 1( 13) ---------------------------------------
POT+DIJ: cpu time 4.2750: real time 4.2813
HAMIL1: cpu time 7.0134: real time 7.0248
LRDIAG: cpu time 3.8367: real time 3.8398
LRDIIS: cpu time 18.7615: real time 18.7968
LRDIAG: cpu time 3.5515: real time 3.5537
MIXING: cpu time 0.0471: real time 0.0471
--------------------------------------------
LOOP: cpu time 40.6437: real time 40.7055
Broyden mixing:
rms(total) = 0.10862E-05 rms(broyden)= 0.10861E-05
rms(prec ) = 0.12634E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6824
2.9426 2.7378 2.4450 2.1809 1.8861 1.6795 1.0783 0.9584 0.9584 0.9188
0.7208
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42389094
-V(xc)+E(xc) XCENC = 1.56885886
PAW double counting = 9.97264559 -9.95727878
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53030593
---------------------------------------------------
free energy TOTEN = -22.36997119 eV
energy without entropy = -22.36997119
----------------------------------------- Iteration 1( 14) ---------------------------------------
POT+DIJ: cpu time 4.3439: real time 4.3510
HAMIL1: cpu time 7.1155: real time 7.1307
LRDIAG: cpu time 3.8988: real time 3.9032
LRDIIS: cpu time 19.2305: real time 19.2646
LRDIAG: cpu time 3.5446: real time 3.5479
MIXING: cpu time 0.0635: real time 0.0636
--------------------------------------------
LOOP: cpu time 41.3328: real time 41.4013
Broyden mixing:
rms(total) = 0.47039E-06 rms(broyden)= 0.47031E-06
rms(prec ) = 0.51978E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6375
2.9401 2.7570 2.4388 2.2495 1.8983 1.8983 1.0537 0.9758 0.9758 0.9177
0.8737 0.6717
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42389214
-V(xc)+E(xc) XCENC = 1.56885906
PAW double counting = 9.97264279 -9.95727599
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53030492
---------------------------------------------------
free energy TOTEN = -22.36997120 eV
energy without entropy = -22.36997120
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 44.342 -0.000 -0.000
dielectric tensor component 1 : 7.006 -0.000 -0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0201: real time 0.0201
FORNL : cpu time 5.7936: real time 5.7948
STRESS: cpu time 13.7645: real time 13.7807
FORCOR: cpu time 0.0368: real time 0.0369
OFIELD: cpu time 0.0115: real time 0.0115
FORLOC: cpu time 0.0158: real time 0.0159
FORNL : cpu time 5.8228: real time 5.8247
STRESS: cpu time 13.6658: real time 13.6862
FORCOR: cpu time 0.0414: real time 0.0415
OFIELD: cpu time 0.0043: real time 0.0043
FORNLD: cpu time 809.6992: real time 810.7799
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
-0.00067 -0.00031 48.56169 ( -0.00002 -0.00001 1.91305)
-0.00032 0.00080 -0.00064 ( -0.00001 -0.00002 0.00000)
48.56174 -0.00061 -0.00006 ( 1.91305 0.00000 -0.00001)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.00001 -0.00000 0.58243
-0.00000 0.00001 -0.00001
0.58243 -0.00001 -0.00000
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.89144 2.54650 2.66984 0.00002 0.00004 ( 0.21283 4.00000)
1.54402 4.45721 7.60140 2.66984 0.00001 -0.00000 ( 0.21283 4.00000)
0.00000 0.00000 0.01850 2.67757 0.00004 -0.00003 ( 0.21277 4.00000)
0.00000 10.69729 5.07336 2.67753 0.00000 -0.00005 ( 0.21277 4.00000)
0.00000 3.56576 2.54650 2.66984 -0.00000 0.00004 ( 0.21283 4.00000)
0.00000 1.78289 7.60140 2.66982 -0.00003 0.00008 ( 0.21283 4.00000)
1.54402 2.67434 0.01850 2.67750 -0.00001 0.00001 ( 0.21277 4.00000)
1.54402 2.67431 5.07336 2.67761 -0.00002 -0.00000 ( 0.21277 4.00000)
1.54402 6.24009 2.54650 2.66988 0.00006 -0.00002 ( 0.21283 4.00000)
1.54402 9.80586 7.60140 2.66988 0.00001 0.00001 ( 0.21283 4.00000)
0.00000 5.34866 0.01850 2.67754 -0.00002 -0.00000 ( 0.21277 4.00000)
0.00000 5.34864 5.07336 2.67756 0.00001 0.00003 ( 0.21277 4.00000)
0.00000 8.91441 2.54650 2.66989 -0.00002 0.00005 ( 0.21283 4.00000)
0.00000 7.13154 7.60140 2.66989 -0.00002 0.00001 ( 0.21283 4.00000)
1.54402 8.02299 0.01850 2.67749 -0.00002 0.00005 ( 0.21277 4.00000)
1.54402 8.02296 5.07336 2.67754 -0.00001 0.00003 ( 0.21277 4.00000)
4.63208 0.89144 2.54650 2.66988 -0.00002 0.00004 ( 0.21283 4.00000)
4.63208 4.45721 7.60140 2.66982 -0.00002 0.00004 ( 0.21283 4.00000)
3.08805 0.00000 0.01850 2.67757 0.00004 -0.00001 ( 0.21277 4.00000)
3.08805 10.69729 5.07336 2.67755 -0.00000 -0.00006 ( 0.21277 4.00000)
3.08805 3.56576 2.54650 2.66987 -0.00001 0.00005 ( 0.21283 4.00000)
3.08805 1.78289 7.60140 2.66991 0.00003 0.00002 ( 0.21283 4.00000)
4.63208 2.67434 0.01850 2.67757 0.00001 -0.00001 ( 0.21277 4.00000)
4.63208 2.67431 5.07336 2.67758 0.00006 0.00001 ( 0.21277 4.00000)
4.63208 6.24009 2.54650 2.66988 -0.00003 -0.00003 ( 0.21283 4.00000)
4.63208 9.80586 7.60140 2.66984 0.00004 0.00002 ( 0.21283 4.00000)
3.08805 5.34866 0.01850 2.67752 -0.00001 0.00003 ( 0.21277 4.00000)
3.08805 5.34864 5.07336 2.67759 0.00002 -0.00002 ( 0.21277 4.00000)
3.08805 8.91441 2.54650 2.66988 0.00006 -0.00002 ( 0.21283 4.00000)
3.08805 7.13154 7.60140 2.66992 -0.00000 -0.00006 ( 0.21283 4.00000)
4.63208 8.02299 0.01850 2.67753 0.00002 0.00003 ( 0.21277 4.00000)
4.63208 8.02296 5.07336 2.67761 0.00008 -0.00004 ( 0.21277 4.00000)
7.72012 0.89144 2.54650 2.66990 0.00007 0.00000 ( 0.21283 4.00000)
7.72012 4.45721 7.60140 2.66987 0.00003 -0.00002 ( 0.21283 4.00000)
6.17610 0.00000 0.01850 2.67754 0.00001 0.00002 ( 0.21277 4.00000)
6.17610 10.69729 5.07336 2.67754 -0.00003 -0.00001 ( 0.21277 4.00000)
6.17610 3.56576 2.54650 2.66986 -0.00007 0.00003 ( 0.21283 4.00000)
6.17610 1.78289 7.60140 2.66987 -0.00005 0.00008 ( 0.21283 4.00000)
7.72012 2.67434 0.01850 2.67752 0.00002 -0.00001 ( 0.21277 4.00000)
7.72012 2.67431 5.07336 2.67758 -0.00004 -0.00004 ( 0.21277 4.00000)
7.72012 6.24009 2.54650 2.66987 0.00000 0.00003 ( 0.21283 4.00000)
7.72012 9.80586 7.60140 2.66993 0.00001 -0.00002 ( 0.21283 4.00000)
6.17610 5.34866 0.01850 2.67757 -0.00002 -0.00003 ( 0.21277 4.00000)
6.17610 5.34864 5.07336 2.67758 -0.00001 0.00004 ( 0.21277 4.00000)
6.17610 8.91441 2.54650 2.66986 0.00000 0.00001 ( 0.21283 4.00000)
6.17610 7.13154 7.60140 2.66986 -0.00004 0.00000 ( 0.21283 4.00000)
7.72012 8.02299 0.01850 2.67754 -0.00001 0.00001 ( 0.21277 4.00000)
7.72012 8.02296 5.07336 2.67756 0.00002 -0.00000 ( 0.21277 4.00000)
10.80818 0.89144 2.54650 2.66985 -0.00001 0.00005 ( 0.21283 4.00000)
10.80818 4.45721 7.60140 2.66983 -0.00001 0.00005 ( 0.21283 4.00000)
9.26415 0.00000 0.01850 2.67761 0.00012 0.00007 ( 0.21277 4.00000)
9.26415 10.69729 5.07336 2.67756 0.00001 -0.00007 ( 0.21277 4.00000)
9.26415 3.56576 2.54650 2.66990 0.00000 0.00002 ( 0.21283 4.00000)
9.26415 1.78289 7.60140 2.66989 0.00005 0.00001 ( 0.21283 4.00000)
10.80818 2.67434 0.01850 2.67753 -0.00002 0.00000 ( 0.21277 4.00000)
10.80818 2.67431 5.07336 2.67756 0.00000 -0.00004 ( 0.21277 4.00000)
10.80818 6.24009 2.54650 2.66987 -0.00002 -0.00002 ( 0.21283 4.00000)
10.80818 9.80586 7.60140 2.66986 0.00001 0.00002 ( 0.21283 4.00000)
9.26415 5.34866 0.01850 2.67752 -0.00002 0.00005 ( 0.21277 4.00000)
9.26415 5.34864 5.07336 2.67756 0.00001 0.00004 ( 0.21277 4.00000)
9.26415 8.91441 2.54650 2.66991 0.00003 -0.00002 ( 0.21283 4.00000)
9.26415 7.13154 7.60140 2.66991 -0.00000 0.00002 ( 0.21283 4.00000)
10.80818 8.02299 0.01850 2.67750 0.00004 0.00003 ( 0.21277 4.00000)
10.80818 8.02296 5.07336 2.67760 0.00008 0.00003 ( 0.21277 4.00000)
1.54402 0.89143 4.44749 -2.69464 0.00015 -0.00005 ( -0.08974 4.00000)
1.54402 4.45722 9.50239 -2.69483 0.00001 0.00000 ( -0.08974 4.00000)
0.00000 0.00000 1.91352 -2.64992 -0.00004 0.00008 ( -0.08957 4.00000)
0.00000 10.69730 6.96842 -2.64990 0.00010 0.00015 ( -0.08957 4.00000)
0.00000 3.56575 4.44749 -2.69465 0.00001 0.00003 ( -0.08974 4.00000)
0.00000 1.78290 9.50239 -2.69471 0.00005 0.00017 ( -0.08974 4.00000)
1.54402 2.67433 1.91352 -2.64985 0.00005 0.00001 ( -0.08958 4.00000)
1.54402 2.67433 6.96842 -2.64968 0.00002 -0.00011 ( -0.08957 4.00000)
1.54402 6.24008 4.44749 -2.69469 0.00010 -0.00004 ( -0.08974 4.00000)
1.54402 9.80587 9.50239 -2.69481 0.00005 -0.00002 ( -0.08974 4.00000)
0.00000 5.34865 1.91352 -2.64995 -0.00000 -0.00008 ( -0.08957 4.00000)
0.00000 5.34865 6.96842 -2.64965 0.00009 0.00004 ( -0.08957 4.00000)
0.00000 8.91440 4.44749 -2.69468 0.00009 0.00002 ( -0.08974 4.00000)
0.00000 7.13155 9.50239 -2.69482 0.00001 0.00002 ( -0.08974 4.00000)
1.54402 8.02298 1.91352 -2.64985 -0.00006 0.00004 ( -0.08957 4.00000)
1.54402 8.02298 6.96842 -2.64980 0.00003 -0.00005 ( -0.08957 4.00000)
4.63208 0.89143 4.44749 -2.69466 0.00002 -0.00002 ( -0.08974 4.00000)
4.63208 4.45722 9.50239 -2.69481 0.00002 0.00003 ( -0.08974 4.00000)
3.08805 0.00000 1.91352 -2.64985 -0.00018 -0.00001 ( -0.08957 4.00000)
3.08805 10.69730 6.96842 -2.64988 -0.00001 0.00007 ( -0.08957 4.00000)
3.08805 3.56575 4.44749 -2.69468 -0.00007 0.00013 ( -0.08974 4.00000)
3.08805 1.78290 9.50239 -2.69471 -0.00008 -0.00001 ( -0.08974 4.00000)
4.63208 2.67433 1.91352 -2.64980 0.00004 0.00005 ( -0.08958 4.00000)
4.63208 2.67433 6.96842 -2.64978 0.00004 0.00021 ( -0.08957 4.00000)
4.63208 6.24008 4.44749 -2.69467 0.00001 0.00012 ( -0.08974 4.00000)
4.63208 9.80587 9.50239 -2.69479 -0.00006 -0.00001 ( -0.08974 4.00000)
3.08805 5.34865 1.91352 -2.64986 0.00011 0.00008 ( -0.08957 4.00000)
3.08805 5.34865 6.96842 -2.64968 0.00010 0.00007 ( -0.08957 4.00000)
3.08805 8.91440 4.44749 -2.69471 0.00011 0.00001 ( -0.08974 4.00000)
3.08805 7.13155 9.50239 -2.69485 -0.00006 0.00006 ( -0.08974 4.00000)
4.63208 8.02298 1.91352 -2.64985 -0.00003 0.00010 ( -0.08957 4.00000)
4.63208 8.02298 6.96842 -2.64979 0.00001 -0.00002 ( -0.08957 4.00000)
7.72012 0.89143 4.44749 -2.69465 0.00006 -0.00009 ( -0.08974 4.00000)
7.72012 4.45722 9.50239 -2.69480 0.00004 0.00005 ( -0.08974 4.00000)
6.17610 0.00000 1.91352 -2.64991 -0.00007 -0.00004 ( -0.08957 4.00000)
6.17610 10.69730 6.96842 -2.64989 0.00010 0.00000 ( -0.08957 4.00000)
6.17610 3.56575 4.44749 -2.69466 0.00001 0.00006 ( -0.08974 4.00000)
6.17610 1.78290 9.50239 -2.69472 0.00007 0.00007 ( -0.08974 4.00000)
7.72012 2.67433 1.91352 -2.64989 -0.00008 0.00004 ( -0.08958 4.00000)
7.72012 2.67433 6.96842 -2.64969 -0.00004 0.00005 ( -0.08957 4.00000)
7.72012 6.24008 4.44749 -2.69462 0.00012 -0.00002 ( -0.08974 4.00000)
7.72012 9.80587 9.50239 -2.69483 -0.00004 -0.00004 ( -0.08974 4.00000)
6.17610 5.34865 1.91352 -2.64990 0.00001 0.00001 ( -0.08957 4.00000)
6.17610 5.34865 6.96842 -2.64962 0.00008 -0.00002 ( -0.08957 4.00000)
6.17610 8.91440 4.44749 -2.69475 0.00006 -0.00007 ( -0.08974 4.00000)
6.17610 7.13155 9.50239 -2.69490 -0.00004 -0.00002 ( -0.08974 4.00000)
7.72012 8.02298 1.91352 -2.64985 0.00004 0.00004 ( -0.08957 4.00000)
7.72012 8.02298 6.96842 -2.64980 0.00009 -0.00002 ( -0.08957 4.00000)
10.80818 0.89143 4.44749 -2.69465 0.00000 0.00007 ( -0.08974 4.00000)
10.80818 4.45722 9.50239 -2.69484 0.00006 0.00002 ( -0.08974 4.00000)
9.26415 0.00000 1.91352 -2.64982 0.00005 0.00004 ( -0.08957 4.00000)
9.26415 10.69730 6.96842 -2.64990 -0.00000 0.00006 ( -0.08957 4.00000)
9.26415 3.56575 4.44749 -2.69464 -0.00005 0.00012 ( -0.08974 4.00000)
9.26415 1.78290 9.50239 -2.69470 -0.00003 0.00000 ( -0.08974 4.00000)
10.80818 2.67433 1.91352 -2.64990 0.00007 0.00004 ( -0.08958 4.00000)
10.80818 2.67433 6.96842 -2.64978 0.00005 0.00014 ( -0.08957 4.00000)
10.80818 6.24008 4.44749 -2.69457 0.00007 0.00001 ( -0.08974 4.00000)
10.80818 9.80587 9.50239 -2.69484 -0.00007 0.00003 ( -0.08974 4.00000)
9.26415 5.34865 1.91352 -2.64982 -0.00011 0.00005 ( -0.08957 4.00000)
9.26415 5.34865 6.96842 -2.64970 0.00004 -0.00003 ( -0.08957 4.00000)
9.26415 8.91440 4.44749 -2.69473 0.00010 -0.00008 ( -0.08974 4.00000)
9.26415 7.13155 9.50239 -2.69486 -0.00002 0.00002 ( -0.08974 4.00000)
10.80818 8.02298 1.91352 -2.64981 -0.00002 0.00004 ( -0.08957 4.00000)
10.80818 8.02298 6.96842 -2.64982 0.00013 0.00003 ( -0.08957 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.09200 0.00172 0.00223
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 3.8408: real time 3.8423
HAMIL1: cpu time 6.5777: real time 6.5837
LRDIAG: cpu time 3.4710: real time 3.4717
LRDIIS: cpu time 16.0492: real time 16.0606
LRDIAG: cpu time 5.9477: real time 5.9481
--------------------------------------------
LOOP: cpu time 35.8868: real time 35.9069
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 = -22.47147322
---------------------------------------------------
free energy TOTEN = -22.47147322 eV
energy without entropy = -22.47147322
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 4.2676: real time 4.2706
HAMIL1: cpu time 6.4767: real time 6.4818
LRDIAG: cpu time 3.4039: real time 3.4060
LRDIIS: cpu time 13.7010: real time 13.7122
LRDIAG: cpu time 4.6055: real time 4.6062
MIXING: cpu time 0.0517: real time 0.0517
--------------------------------------------
LOOP: cpu time 35.3344: real time 35.3557
Broyden mixing:
rms(total) = 0.69577E+00 rms(broyden)= 0.69547E+00
rms(prec ) = 0.82000E+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 = -23.05301577
---------------------------------------------------
free energy TOTEN = -23.05301577 eV
energy without entropy = -23.05301577
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 4.4966: real time 4.4987
HAMIL1: cpu time 6.5615: real time 6.5677
LRDIAG: cpu time 3.4620: real time 3.4616
LRDIIS: cpu time 14.1907: real time 14.2003
LRDIAG: cpu time 3.2391: real time 3.2382
MIXING: cpu time 0.0540: real time 0.0541
--------------------------------------------
LOOP: cpu time 35.6675: real time 35.6835
Broyden mixing:
rms(total) = 0.41074E+00 rms(broyden)= 0.41072E+00
rms(prec ) = 0.47794E+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 = -0.43827530
-V(xc)+E(xc) XCENC = 0.25256920
PAW double counting = 1.95099507 -1.94883518
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.21895891
---------------------------------------------------
free energy TOTEN = -22.40250512 eV
energy without entropy = -22.40250512
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 4.4512: real time 4.4524
HAMIL1: cpu time 6.8662: real time 6.8709
LRDIAG: cpu time 3.4400: real time 3.4403
LRDIIS: cpu time 14.1803: real time 14.1893
LRDIAG: cpu time 3.1732: real time 3.1727
MIXING: cpu time 0.0480: real time 0.0481
--------------------------------------------
LOOP: cpu time 34.8879: real time 34.9024
Broyden mixing:
rms(total) = 0.64017E-01 rms(broyden)= 0.64011E-01
rms(prec ) = 0.72718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2192
2.0580 2.3803
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.32912027
-V(xc)+E(xc) XCENC = 1.41649996
PAW double counting = 10.44449709 -10.43116902
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.41268254
---------------------------------------------------
free energy TOTEN = -22.31197478 eV
energy without entropy = -22.31197478
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 4.5521: real time 4.5540
HAMIL1: cpu time 6.9206: real time 6.9241
LRDIAG: cpu time 3.7981: real time 3.7989
LRDIIS: cpu time 14.4168: real time 14.4283
LRDIAG: cpu time 3.1610: real time 3.1591
MIXING: cpu time 0.0541: real time 0.0543
--------------------------------------------
LOOP: cpu time 35.5970: real time 35.6136
Broyden mixing:
rms(total) = 0.76632E-02 rms(broyden)= 0.76614E-02
rms(prec ) = 0.83686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0148
1.4794 2.4671 2.0977
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40544576
-V(xc)+E(xc) XCENC = 1.54781736
PAW double counting = 10.35072442 -10.33523714
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.50557838
---------------------------------------------------
free energy TOTEN = -22.34771949 eV
energy without entropy = -22.34771949
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 3.9459: real time 3.9496
HAMIL1: cpu time 6.9913: real time 6.9951
LRDIAG: cpu time 3.1232: real time 3.1237
LRDIIS: cpu time 15.5929: real time 15.6010
LRDIAG: cpu time 3.1901: real time 3.1897
MIXING: cpu time 0.0397: real time 0.0397
--------------------------------------------
LOOP: cpu time 35.6203: real time 35.6355
Broyden mixing:
rms(total) = 0.37220E-02 rms(broyden)= 0.37214E-02
rms(prec ) = 0.39988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1053
1.0497 3.0004 1.8639 2.5072
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41767482
-V(xc)+E(xc) XCENC = 1.56132026
PAW double counting = 10.14539028 -10.12994915
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51183673
---------------------------------------------------
free energy TOTEN = -22.35275016 eV
energy without entropy = -22.35275016
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 3.9395: real time 3.9419
HAMIL1: cpu time 6.7976: real time 6.8015
LRDIAG: cpu time 3.4224: real time 3.4211
LRDIIS: cpu time 14.9474: real time 14.9601
LRDIAG: cpu time 3.5294: real time 3.5296
MIXING: cpu time 0.0584: real time 0.0585
--------------------------------------------
LOOP: cpu time 35.7780: real time 35.7962
Broyden mixing:
rms(total) = 0.73943E-03 rms(broyden)= 0.73919E-03
rms(prec ) = 0.87741E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8679
2.8249 2.4319 1.9787 0.9408 1.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42113747
-V(xc)+E(xc) XCENC = 1.56776456
PAW double counting = 9.94429445 -9.92894998
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51814626
---------------------------------------------------
free energy TOTEN = -22.35617470 eV
energy without entropy = -22.35617470
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 4.2192: real time 4.2212
HAMIL1: cpu time 6.2030: real time 6.2097
LRDIAG: cpu time 4.3626: real time 4.3657
LRDIIS: cpu time 16.2115: real time 16.2178
LRDIAG: cpu time 3.9272: real time 3.9247
MIXING: cpu time 0.0706: real time 0.0706
--------------------------------------------
LOOP: cpu time 38.1520: real time 38.1653
Broyden mixing:
rms(total) = 0.21190E-03 rms(broyden)= 0.21178E-03
rms(prec ) = 0.24775E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8576
2.9035 2.4560 1.9142 1.9142 0.9788 0.9788
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42389950
-V(xc)+E(xc) XCENC = 1.56858074
PAW double counting = 9.96801876 -9.95266577
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51609313
---------------------------------------------------
free energy TOTEN = -22.35605889 eV
energy without entropy = -22.35605889
----------------------------------------- Iteration 2( 9) ---------------------------------------
POT+DIJ: cpu time 4.7775: real time 4.7789
HAMIL1: cpu time 6.7357: real time 6.7406
LRDIAG: cpu time 3.9513: real time 3.9511
LRDIIS: cpu time 15.6453: real time 15.6532
LRDIAG: cpu time 2.9329: real time 2.9319
MIXING: cpu time 0.0799: real time 0.0800
--------------------------------------------
LOOP: cpu time 37.0528: real time 37.0652
Broyden mixing:
rms(total) = 0.55213E-04 rms(broyden)= 0.55192E-04
rms(prec ) = 0.60153E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8206
2.8855 2.4978 2.3118 1.9109 1.1858 1.0250 0.9276
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42345533
-V(xc)+E(xc) XCENC = 1.56854984
PAW double counting = 9.96817890 -9.95281790
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51658417
---------------------------------------------------
free energy TOTEN = -22.35612865 eV
energy without entropy = -22.35612865
----------------------------------------- Iteration 2( 10) ---------------------------------------
POT+DIJ: cpu time 4.7489: real time 4.7500
HAMIL1: cpu time 7.2596: real time 7.2643
LRDIAG: cpu time 3.5972: real time 3.5953
LRDIIS: cpu time 16.4903: real time 16.4963
LRDIAG: cpu time 3.1547: real time 3.1535
MIXING: cpu time 0.0627: real time 0.0629
--------------------------------------------
LOOP: cpu time 38.0899: real time 38.0976
Broyden mixing:
rms(total) = 0.19910E-04 rms(broyden)= 0.19906E-04
rms(prec ) = 0.21685E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8209
2.9070 2.5213 2.4853 2.0178 1.6424 1.0691 0.9622 0.9622
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42346447
-V(xc)+E(xc) XCENC = 1.56853152
PAW double counting = 9.96943635 -9.95407436
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51656173
---------------------------------------------------
free energy TOTEN = -22.35613269 eV
energy without entropy = -22.35613269
----------------------------------------- Iteration 2( 11) ---------------------------------------
POT+DIJ: cpu time 4.0685: real time 4.0717
HAMIL1: cpu time 6.4955: real time 6.5018
LRDIAG: cpu time 3.4685: real time 3.4692
LRDIIS: cpu time 17.2601: real time 17.2720
LRDIAG: cpu time 3.2708: real time 3.2707
MIXING: cpu time 0.0630: real time 0.0630
--------------------------------------------
LOOP: cpu time 37.5263: real time 37.5482
Broyden mixing:
rms(total) = 0.82288E-05 rms(broyden)= 0.82278E-05
rms(prec ) = 0.98097E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7918
2.9204 2.7279 2.4501 2.1020 1.8985 1.1501 1.0356 0.9634 0.8784
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42344937
-V(xc)+E(xc) XCENC = 1.56853946
PAW double counting = 9.97042363 -9.95506042
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51658869
---------------------------------------------------
free energy TOTEN = -22.35613540 eV
energy without entropy = -22.35613540
----------------------------------------- Iteration 2( 12) ---------------------------------------
POT+DIJ: cpu time 4.7568: real time 4.7594
HAMIL1: cpu time 6.9298: real time 6.9355
LRDIAG: cpu time 3.5415: real time 3.5411
LRDIIS: cpu time 16.9400: real time 16.9524
LRDIAG: cpu time 3.1617: real time 3.1606
MIXING: cpu time 0.0967: real time 0.0969
--------------------------------------------
LOOP: cpu time 38.9962: real time 39.0148
Broyden mixing:
rms(total) = 0.15449E-05 rms(broyden)= 0.15438E-05
rms(prec ) = 0.17241E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7271
2.9256 2.6990 2.4369 2.1631 1.8887 1.1716 1.1716 0.9338 0.9338 0.9473
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42345513
-V(xc)+E(xc) XCENC = 1.56853795
PAW double counting = 9.97046179 -9.95509883
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51658168
---------------------------------------------------
free energy TOTEN = -22.35613591 eV
energy without entropy = -22.35613591
----------------------------------------- Iteration 2( 13) ---------------------------------------
POT+DIJ: cpu time 4.5077: real time 4.5127
HAMIL1: cpu time 6.5394: real time 6.5449
LRDIAG: cpu time 3.5984: real time 3.5976
LRDIIS: cpu time 18.6500: real time 18.6589
LRDIAG: cpu time 3.0584: real time 3.0591
MIXING: cpu time 0.0325: real time 0.0325
--------------------------------------------
LOOP: cpu time 38.6625: real time 38.6818
Broyden mixing:
rms(total) = 0.11485E-05 rms(broyden)= 0.11484E-05
rms(prec ) = 0.13292E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6784
2.9292 2.7150 2.4329 2.2265 1.8879 1.4086 1.2134 0.9813 0.9813 0.9473
0.7392
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42345572
-V(xc)+E(xc) XCENC = 1.56853825
PAW double counting = 9.97046085 -9.95509794
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51658148
---------------------------------------------------
free energy TOTEN = -22.35613605 eV
energy without entropy = -22.35613605
----------------------------------------- Iteration 2( 14) ---------------------------------------
POT+DIJ: cpu time 4.0049: real time 4.0091
HAMIL1: cpu time 6.6416: real time 6.6508
LRDIAG: cpu time 3.3432: real time 3.3448
LRDIIS: cpu time 18.9458: real time 18.9630
LRDIAG: cpu time 3.2711: real time 3.2694
MIXING: cpu time 0.0722: real time 0.0722
--------------------------------------------
LOOP: cpu time 39.4972: real time 39.5262
Broyden mixing:
rms(total) = 0.55196E-06 rms(broyden)= 0.55187E-06
rms(prec ) = 0.62003E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6340
2.9363 2.7411 2.4408 2.2582 1.8739 1.6202 1.2266 1.0232 1.0232 0.9509
0.7567 0.7567
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42345682
-V(xc)+E(xc) XCENC = 1.56853842
PAW double counting = 9.97046679 -9.95510389
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51658051
---------------------------------------------------
free energy TOTEN = -22.35613601 eV
energy without entropy = -22.35613601
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : -0.000 44.314 -0.000
dielectric tensor component 2 : -0.000 7.003 -0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0158: real time 0.0158
FORNL : cpu time 5.8055: real time 5.8013
STRESS: cpu time 13.2269: real time 13.2320
FORCOR: cpu time 0.0376: real time 0.0376
OFIELD: cpu time 0.0079: real time 0.0079
FORLOC: cpu time 0.0247: real time 0.0246
FORNL : cpu time 5.8274: real time 5.8249
STRESS: cpu time 13.4047: real time 13.4080
FORCOR: cpu time 0.0430: real time 0.0431
OFIELD: cpu time 0.0077: real time 0.0077
FORNLD: cpu time 796.9795: real time 797.5042
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
-0.00149 0.00023 0.00007 ( -0.00002 0.00000 0.00000)
0.00023 0.00104 48.55738 ( 0.00000 0.00000 1.91309)
0.00006 48.55739 0.00050 ( 0.00000 1.91309 -0.00001)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
-0.00002 0.00000 0.00000
0.00000 0.00001 0.58238
0.00000 0.58238 0.00001
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.89144 2.54650 -0.00001 2.67015 -0.00005 ( 0.21283 4.00000)
1.54402 4.45721 7.60140 0.00001 2.67005 0.00009 ( 0.21283 4.00000)
0.00000 0.00000 0.01850 0.00001 2.67761 -0.00000 ( 0.21277 4.00000)
0.00000 10.69729 5.07336 -0.00004 2.67774 0.00004 ( 0.21277 4.00000)
0.00000 3.56576 2.54650 0.00003 2.67008 -0.00001 ( 0.21283 4.00000)
0.00000 1.78289 7.60140 -0.00001 2.67001 -0.00001 ( 0.21283 4.00000)
1.54402 2.67434 0.01850 -0.00000 2.67776 -0.00001 ( 0.21277 4.00000)
1.54402 2.67431 5.07336 -0.00001 2.67774 0.00000 ( 0.21277 4.00000)
1.54402 6.24009 2.54650 -0.00005 2.67008 -0.00003 ( 0.21283 4.00000)
1.54402 9.80586 7.60140 -0.00001 2.67005 0.00002 ( 0.21283 4.00000)
0.00000 5.34866 0.01850 0.00007 2.67774 -0.00002 ( 0.21277 4.00000)
0.00000 5.34864 5.07336 -0.00005 2.67772 -0.00004 ( 0.21277 4.00000)
0.00000 8.91441 2.54650 -0.00003 2.67004 0.00002 ( 0.21283 4.00000)
0.00000 7.13154 7.60140 -0.00001 2.67008 0.00012 ( 0.21283 4.00000)
1.54402 8.02299 0.01850 -0.00006 2.67764 0.00000 ( 0.21277 4.00000)
1.54402 8.02296 5.07336 0.00001 2.67773 0.00005 ( 0.21277 4.00000)
4.63208 0.89144 2.54650 0.00002 2.67002 -0.00009 ( 0.21283 4.00000)
4.63208 4.45721 7.60140 -0.00001 2.67007 0.00003 ( 0.21283 4.00000)
3.08805 0.00000 0.01850 -0.00006 2.67764 -0.00001 ( 0.21277 4.00000)
3.08805 10.69729 5.07336 0.00000 2.67771 0.00004 ( 0.21277 4.00000)
3.08805 3.56576 2.54650 0.00001 2.67010 -0.00002 ( 0.21283 4.00000)
3.08805 1.78289 7.60140 0.00000 2.67006 -0.00009 ( 0.21283 4.00000)
4.63208 2.67434 0.01850 0.00002 2.67773 -0.00001 ( 0.21277 4.00000)
4.63208 2.67431 5.07336 -0.00002 2.67778 -0.00002 ( 0.21277 4.00000)
4.63208 6.24009 2.54650 0.00006 2.67004 -0.00001 ( 0.21283 4.00000)
4.63208 9.80586 7.60140 0.00001 2.67008 0.00001 ( 0.21283 4.00000)
3.08805 5.34866 0.01850 -0.00002 2.67774 -0.00000 ( 0.21277 4.00000)
3.08805 5.34864 5.07336 0.00004 2.67770 -0.00005 ( 0.21277 4.00000)
3.08805 8.91441 2.54650 0.00001 2.67004 0.00002 ( 0.21283 4.00000)
3.08805 7.13154 7.60140 0.00001 2.67007 -0.00000 ( 0.21283 4.00000)
4.63208 8.02299 0.01850 0.00005 2.67767 -0.00002 ( 0.21277 4.00000)
4.63208 8.02296 5.07336 0.00002 2.67774 0.00005 ( 0.21277 4.00000)
7.72012 0.89144 2.54650 -0.00001 2.67014 -0.00002 ( 0.21283 4.00000)
7.72012 4.45721 7.60140 0.00001 2.67004 0.00006 ( 0.21283 4.00000)
6.17610 0.00000 0.01850 0.00001 2.67767 0.00003 ( 0.21277 4.00000)
6.17610 10.69729 5.07336 -0.00003 2.67769 0.00004 ( 0.21277 4.00000)
6.17610 3.56576 2.54650 -0.00001 2.67008 0.00002 ( 0.21283 4.00000)
6.17610 1.78289 7.60140 0.00002 2.67002 0.00001 ( 0.21283 4.00000)
7.72012 2.67434 0.01850 -0.00002 2.67772 -0.00002 ( 0.21277 4.00000)
7.72012 2.67431 5.07336 -0.00001 2.67771 -0.00004 ( 0.21277 4.00000)
7.72012 6.24009 2.54650 -0.00004 2.67011 -0.00001 ( 0.21283 4.00000)
7.72012 9.80586 7.60140 0.00003 2.67009 0.00002 ( 0.21283 4.00000)
6.17610 5.34866 0.01850 0.00002 2.67773 -0.00000 ( 0.21277 4.00000)
6.17610 5.34864 5.07336 0.00001 2.67777 -0.00004 ( 0.21277 4.00000)
6.17610 8.91441 2.54650 -0.00003 2.67005 0.00003 ( 0.21283 4.00000)
6.17610 7.13154 7.60140 -0.00005 2.67012 0.00008 ( 0.21283 4.00000)
7.72012 8.02299 0.01850 -0.00006 2.67765 -0.00000 ( 0.21277 4.00000)
7.72012 8.02296 5.07336 -0.00005 2.67770 0.00003 ( 0.21277 4.00000)
10.80818 0.89144 2.54650 -0.00000 2.67008 -0.00005 ( 0.21283 4.00000)
10.80818 4.45721 7.60140 0.00001 2.67004 0.00003 ( 0.21283 4.00000)
9.26415 0.00000 0.01850 -0.00004 2.67762 0.00002 ( 0.21277 4.00000)
9.26415 10.69729 5.07336 -0.00003 2.67775 0.00004 ( 0.21277 4.00000)
9.26415 3.56576 2.54650 0.00003 2.67007 -0.00005 ( 0.21283 4.00000)
9.26415 1.78289 7.60140 -0.00003 2.67008 -0.00004 ( 0.21283 4.00000)
10.80818 2.67434 0.01850 0.00003 2.67777 0.00000 ( 0.21277 4.00000)
10.80818 2.67431 5.07336 0.00004 2.67777 0.00003 ( 0.21277 4.00000)
10.80818 6.24009 2.54650 0.00004 2.67005 0.00002 ( 0.21283 4.00000)
10.80818 9.80586 7.60140 0.00003 2.67010 -0.00002 ( 0.21283 4.00000)
9.26415 5.34866 0.01850 0.00006 2.67778 -0.00001 ( 0.21277 4.00000)
9.26415 5.34864 5.07336 0.00000 2.67774 -0.00006 ( 0.21277 4.00000)
9.26415 8.91441 2.54650 0.00001 2.67001 0.00001 ( 0.21283 4.00000)
9.26415 7.13154 7.60140 0.00001 2.67007 0.00008 ( 0.21283 4.00000)
10.80818 8.02299 0.01850 0.00004 2.67766 -0.00005 ( 0.21277 4.00000)
10.80818 8.02296 5.07336 0.00003 2.67768 0.00004 ( 0.21277 4.00000)
1.54402 0.89143 4.44749 0.00006 -2.69420 0.00004 ( -0.08974 4.00000)
1.54402 4.45722 9.50239 -0.00014 -2.69407 0.00011 ( -0.08974 4.00000)
0.00000 0.00000 1.91352 -0.00001 -2.64921 0.00000 ( -0.08957 4.00000)
0.00000 10.69730 6.96842 -0.00003 -2.64928 0.00017 ( -0.08957 4.00000)
0.00000 3.56575 4.44749 0.00004 -2.69423 0.00002 ( -0.08974 4.00000)
0.00000 1.78290 9.50239 0.00005 -2.69428 -0.00002 ( -0.08974 4.00000)
1.54402 2.67433 1.91352 -0.00015 -2.64928 -0.00000 ( -0.08958 4.00000)
1.54402 2.67433 6.96842 0.00011 -2.64941 0.00001 ( -0.08957 4.00000)
1.54402 6.24008 4.44749 -0.00000 -2.69421 -0.00003 ( -0.08974 4.00000)
1.54402 9.80587 9.50239 0.00010 -2.69422 -0.00005 ( -0.08974 4.00000)
0.00000 5.34865 1.91352 0.00003 -2.64930 0.00000 ( -0.08957 4.00000)
0.00000 5.34865 6.96842 0.00002 -2.64938 0.00012 ( -0.08957 4.00000)
0.00000 8.91440 4.44749 -0.00001 -2.69413 0.00014 ( -0.08974 4.00000)
0.00000 7.13155 9.50239 -0.00002 -2.69415 0.00009 ( -0.08974 4.00000)
1.54402 8.02298 1.91352 0.00000 -2.64928 -0.00000 ( -0.08957 4.00000)
1.54402 8.02298 6.96842 0.00004 -2.64927 0.00004 ( -0.08957 4.00000)
4.63208 0.89143 4.44749 0.00004 -2.69423 0.00015 ( -0.08974 4.00000)
4.63208 4.45722 9.50239 -0.00001 -2.69420 0.00008 ( -0.08974 4.00000)
3.08805 0.00000 1.91352 -0.00004 -2.64914 -0.00004 ( -0.08957 4.00000)
3.08805 10.69730 6.96842 0.00002 -2.64932 0.00009 ( -0.08957 4.00000)
3.08805 3.56575 4.44749 0.00006 -2.69422 0.00003 ( -0.08974 4.00000)
3.08805 1.78290 9.50239 -0.00007 -2.69417 0.00009 ( -0.08974 4.00000)
4.63208 2.67433 1.91352 -0.00002 -2.64924 0.00004 ( -0.08958 4.00000)
4.63208 2.67433 6.96842 0.00006 -2.64940 0.00003 ( -0.08957 4.00000)
4.63208 6.24008 4.44749 0.00007 -2.69426 0.00002 ( -0.08974 4.00000)
4.63208 9.80587 9.50239 0.00006 -2.69414 0.00001 ( -0.08974 4.00000)
3.08805 5.34865 1.91352 0.00001 -2.64926 -0.00005 ( -0.08957 4.00000)
3.08805 5.34865 6.96842 0.00000 -2.64930 0.00003 ( -0.08957 4.00000)
3.08805 8.91440 4.44749 0.00007 -2.69432 0.00008 ( -0.08974 4.00000)
3.08805 7.13155 9.50239 0.00007 -2.69428 0.00012 ( -0.08974 4.00000)
4.63208 8.02298 1.91352 0.00006 -2.64917 0.00017 ( -0.08957 4.00000)
4.63208 8.02298 6.96842 0.00008 -2.64934 0.00001 ( -0.08957 4.00000)
7.72012 0.89143 4.44749 0.00010 -2.69419 0.00003 ( -0.08974 4.00000)
7.72012 4.45722 9.50239 -0.00011 -2.69412 0.00003 ( -0.08974 4.00000)
6.17610 0.00000 1.91352 -0.00004 -2.64919 0.00003 ( -0.08957 4.00000)
6.17610 10.69730 6.96842 0.00002 -2.64921 0.00009 ( -0.08957 4.00000)
6.17610 3.56575 4.44749 0.00008 -2.69424 -0.00007 ( -0.08974 4.00000)
6.17610 1.78290 9.50239 0.00007 -2.69418 0.00000 ( -0.08974 4.00000)
7.72012 2.67433 1.91352 -0.00007 -2.64924 -0.00007 ( -0.08958 4.00000)
7.72012 2.67433 6.96842 0.00007 -2.64936 0.00010 ( -0.08957 4.00000)
7.72012 6.24008 4.44749 -0.00000 -2.69416 0.00005 ( -0.08974 4.00000)
7.72012 9.80587 9.50239 0.00010 -2.69425 0.00002 ( -0.08974 4.00000)
6.17610 5.34865 1.91352 -0.00002 -2.64925 0.00009 ( -0.08957 4.00000)
6.17610 5.34865 6.96842 0.00002 -2.64933 -0.00004 ( -0.08957 4.00000)
6.17610 8.91440 4.44749 0.00001 -2.69412 0.00016 ( -0.08974 4.00000)
6.17610 7.13155 9.50239 -0.00006 -2.69406 0.00002 ( -0.08974 4.00000)
7.72012 8.02298 1.91352 -0.00013 -2.64920 0.00002 ( -0.08957 4.00000)
7.72012 8.02298 6.96842 0.00006 -2.64929 0.00009 ( -0.08957 4.00000)
10.80818 0.89143 4.44749 0.00007 -2.69422 0.00011 ( -0.08974 4.00000)
10.80818 4.45722 9.50239 -0.00004 -2.69426 0.00007 ( -0.08974 4.00000)
9.26415 0.00000 1.91352 -0.00002 -2.64917 0.00004 ( -0.08957 4.00000)
9.26415 10.69730 6.96842 0.00005 -2.64935 0.00007 ( -0.08957 4.00000)
9.26415 3.56575 4.44749 0.00004 -2.69415 0.00008 ( -0.08974 4.00000)
9.26415 1.78290 9.50239 -0.00008 -2.69415 0.00009 ( -0.08974 4.00000)
10.80818 2.67433 1.91352 -0.00006 -2.64914 0.00005 ( -0.08958 4.00000)
10.80818 2.67433 6.96842 0.00009 -2.64941 0.00006 ( -0.08957 4.00000)
10.80818 6.24008 4.44749 0.00010 -2.69425 0.00001 ( -0.08974 4.00000)
10.80818 9.80587 9.50239 0.00008 -2.69419 -0.00002 ( -0.08974 4.00000)
9.26415 5.34865 1.91352 -0.00002 -2.64926 0.00002 ( -0.08957 4.00000)
9.26415 5.34865 6.96842 0.00005 -2.64939 0.00001 ( -0.08957 4.00000)
9.26415 8.91440 4.44749 0.00007 -2.69430 0.00001 ( -0.08974 4.00000)
9.26415 7.13155 9.50239 0.00009 -2.69427 0.00017 ( -0.08974 4.00000)
10.80818 8.02298 1.91352 0.00002 -2.64922 0.00013 ( -0.08957 4.00000)
10.80818 8.02298 6.96842 0.00004 -2.64933 0.00002 ( -0.08957 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00114 0.13762 0.00316
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 3.9241: real time 3.9297
HAMIL1: cpu time 6.5101: real time 6.5177
LRDIAG: cpu time 3.4413: real time 3.4429
LRDIIS: cpu time 16.0075: real time 16.0224
LRDIAG: cpu time 4.7911: real time 4.7930
--------------------------------------------
LOOP: cpu time 34.6745: real time 34.7058
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 = -23.41708824
---------------------------------------------------
free energy TOTEN = -23.41708824 eV
energy without entropy = -23.41708824
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 4.1811: real time 4.1842
HAMIL1: cpu time 7.8775: real time 7.8844
LRDIAG: cpu time 3.6082: real time 3.6094
LRDIIS: cpu time 14.0887: real time 14.0993
LRDIAG: cpu time 4.6209: real time 4.6216
MIXING: cpu time 0.0330: real time 0.0331
--------------------------------------------
LOOP: cpu time 37.1489: real time 37.1731
Broyden mixing:
rms(total) = 0.70072E+00 rms(broyden)= 0.70032E+00
rms(prec ) = 0.82256E+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 = -24.13092417
---------------------------------------------------
free energy TOTEN = -24.13092417 eV
energy without entropy = -24.13092417
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 4.6447: real time 4.6470
HAMIL1: cpu time 6.7773: real time 6.7834
LRDIAG: cpu time 3.2282: real time 3.2292
LRDIIS: cpu time 14.4565: real time 14.4686
LRDIAG: cpu time 4.1355: real time 4.1347
MIXING: cpu time 0.0503: real time 0.0504
--------------------------------------------
LOOP: cpu time 36.0710: real time 36.0918
Broyden mixing:
rms(total) = 0.41480E+00 rms(broyden)= 0.41478E+00
rms(prec ) = 0.48104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3721
2.3721
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43513336
-V(xc)+E(xc) XCENC = 0.25506955
PAW double counting = 1.95314745 -1.95077206
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.33042740
---------------------------------------------------
free energy TOTEN = -23.50811582 eV
energy without entropy = -23.50811582
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 3.9778: real time 3.9818
HAMIL1: cpu time 6.5448: real time 6.5500
LRDIAG: cpu time 3.4504: real time 3.4514
LRDIIS: cpu time 14.6128: real time 14.6266
LRDIAG: cpu time 3.7308: real time 3.7317
MIXING: cpu time 0.0855: real time 0.0855
--------------------------------------------
LOOP: cpu time 35.8371: real time 35.8639
Broyden mixing:
rms(total) = 0.62752E-01 rms(broyden)= 0.62747E-01
rms(prec ) = 0.71402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1973
1.9980 2.3967
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33616364
-V(xc)+E(xc) XCENC = 1.44139353
PAW double counting = 10.67355080 -10.65891400
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.54634363
---------------------------------------------------
free energy TOTEN = -23.42647694 eV
energy without entropy = -23.42647694
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 3.5783: real time 3.5802
HAMIL1: cpu time 6.8021: real time 6.8069
LRDIAG: cpu time 4.2736: real time 4.2732
LRDIIS: cpu time 14.3377: real time 14.3419
LRDIAG: cpu time 2.7037: real time 2.7032
MIXING: cpu time 0.0559: real time 0.0558
--------------------------------------------
LOOP: cpu time 34.4648: real time 34.4740
Broyden mixing:
rms(total) = 0.91941E-02 rms(broyden)= 0.91920E-02
rms(prec ) = 0.10189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0014
1.4515 2.4395 2.1133
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41176324
-V(xc)+E(xc) XCENC = 1.56729756
PAW double counting = 10.74520802 -10.72844306
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.63151568
---------------------------------------------------
free energy TOTEN = -23.45921641 eV
energy without entropy = -23.45921641
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 3.8893: real time 3.8919
HAMIL1: cpu time 6.7119: real time 6.7168
LRDIAG: cpu time 3.8717: real time 3.8723
LRDIIS: cpu time 15.3496: real time 15.3622
LRDIAG: cpu time 3.2688: real time 3.2680
MIXING: cpu time 0.0872: real time 0.0872
--------------------------------------------
LOOP: cpu time 36.5516: real time 36.5710
Broyden mixing:
rms(total) = 0.37729E-02 rms(broyden)= 0.37721E-02
rms(prec ) = 0.41002E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8910
0.9822 2.4469 2.4469 1.6882
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42179906
-V(xc)+E(xc) XCENC = 1.58120812
PAW double counting = 10.53696426 -10.52021632
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64079405
---------------------------------------------------
free energy TOTEN = -23.46463705 eV
energy without entropy = -23.46463705
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 4.3202: real time 4.3217
HAMIL1: cpu time 7.5559: real time 7.5606
LRDIAG: cpu time 3.5380: real time 3.5381
LRDIIS: cpu time 14.9286: real time 14.9395
LRDIAG: cpu time 3.1524: real time 3.1520
MIXING: cpu time 0.0787: real time 0.0787
--------------------------------------------
LOOP: cpu time 36.4483: real time 36.4660
Broyden mixing:
rms(total) = 0.13328E-02 rms(broyden)= 0.13326E-02
rms(prec ) = 0.15323E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8903
2.7843 2.4176 1.9794 0.9683 1.3021
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42489972
-V(xc)+E(xc) XCENC = 1.58582993
PAW double counting = 10.41520199 -10.39851337
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64449776
---------------------------------------------------
free energy TOTEN = -23.46687893 eV
energy without entropy = -23.46687893
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 4.4728: real time 4.4755
HAMIL1: cpu time 7.2492: real time 7.2545
LRDIAG: cpu time 3.7503: real time 3.7499
LRDIIS: cpu time 15.7727: real time 15.7774
LRDIAG: cpu time 3.9234: real time 3.9225
MIXING: cpu time 0.0975: real time 0.0975
--------------------------------------------
LOOP: cpu time 38.0588: real time 38.0686
Broyden mixing:
rms(total) = 0.18926E-03 rms(broyden)= 0.18908E-03
rms(prec ) = 0.21661E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7854
2.8703 2.4547 1.9272 1.3869 1.0366 1.0366
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42932864
-V(xc)+E(xc) XCENC = 1.58923948
PAW double counting = 10.36648282 -10.34982169
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64458833
---------------------------------------------------
free energy TOTEN = -23.46801636 eV
energy without entropy = -23.46801636
----------------------------------------- Iteration 3( 9) ---------------------------------------
POT+DIJ: cpu time 4.1328: real time 4.1352
HAMIL1: cpu time 6.5631: real time 6.5674
LRDIAG: cpu time 3.4697: real time 3.4703
LRDIIS: cpu time 15.9067: real time 15.9267
LRDIAG: cpu time 3.9745: real time 3.9820
MIXING: cpu time 0.0677: real time 0.0677
--------------------------------------------
LOOP: cpu time 37.5100: real time 37.5545
Broyden mixing:
rms(total) = 0.96030E-04 rms(broyden)= 0.96012E-04
rms(prec ) = 0.10410E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8009
2.8509 2.4002 2.2134 1.8462 1.2714 1.0798 0.9448
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42898739
-V(xc)+E(xc) XCENC = 1.58922448
PAW double counting = 10.36245924 -10.34579632
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64499636
---------------------------------------------------
free energy TOTEN = -23.46809636 eV
energy without entropy = -23.46809636
----------------------------------------- Iteration 3( 10) ---------------------------------------
POT+DIJ: cpu time 5.2994: real time 5.3082
HAMIL1: cpu time 6.7627: real time 6.7669
LRDIAG: cpu time 3.4374: real time 3.4376
LRDIIS: cpu time 15.9589: real time 15.9682
LRDIAG: cpu time 3.1847: real time 3.1836
MIXING: cpu time 0.0558: real time 0.0557
--------------------------------------------
LOOP: cpu time 37.4383: real time 37.4602
Broyden mixing:
rms(total) = 0.27312E-04 rms(broyden)= 0.27304E-04
rms(prec ) = 0.31962E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8045
2.9557 2.5494 2.3550 2.0222 1.2870 1.2870 0.9898 0.9898
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42913222
-V(xc)+E(xc) XCENC = 1.58928289
PAW double counting = 10.36544837 -10.34878185
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64492081
---------------------------------------------------
free energy TOTEN = -23.46810361 eV
energy without entropy = -23.46810361
----------------------------------------- Iteration 3( 11) ---------------------------------------
POT+DIJ: cpu time 3.9967: real time 3.9991
HAMIL1: cpu time 6.7904: real time 6.7963
LRDIAG: cpu time 3.1620: real time 3.1625
LRDIIS: cpu time 16.9851: real time 16.9957
LRDIAG: cpu time 2.9546: real time 2.9552
MIXING: cpu time 0.0680: real time 0.0682
--------------------------------------------
LOOP: cpu time 37.4522: real time 37.4725
Broyden mixing:
rms(total) = 0.15109E-04 rms(broyden)= 0.15108E-04
rms(prec ) = 0.18348E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7185
2.9413 2.6543 2.4241 1.9755 1.3969 1.2585 1.0631 0.9767 0.7758
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42905808
-V(xc)+E(xc) XCENC = 1.58927017
PAW double counting = 10.36585277 -10.34918517
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64499183
---------------------------------------------------
free energy TOTEN = -23.46811215 eV
energy without entropy = -23.46811215
----------------------------------------- Iteration 3( 12) ---------------------------------------
POT+DIJ: cpu time 4.0230: real time 4.0247
HAMIL1: cpu time 6.8841: real time 6.8860
LRDIAG: cpu time 3.7854: real time 3.7850
LRDIIS: cpu time 18.2110: real time 18.2233
LRDIAG: cpu time 2.9482: real time 2.9476
MIXING: cpu time 0.0627: real time 0.0628
--------------------------------------------
LOOP: cpu time 37.7343: real time 37.7487
Broyden mixing:
rms(total) = 0.44789E-05 rms(broyden)= 0.44782E-05
rms(prec ) = 0.51718E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7348
2.9798 2.6724 2.4378 2.1250 1.8552 1.3239 0.9868 0.9868 0.9903 0.9903
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42908031
-V(xc)+E(xc) XCENC = 1.58927335
PAW double counting = 10.36609057 -10.34942308
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64497131
---------------------------------------------------
free energy TOTEN = -23.46811077 eV
energy without entropy = -23.46811077
----------------------------------------- Iteration 3( 13) ---------------------------------------
POT+DIJ: cpu time 4.2980: real time 4.3007
HAMIL1: cpu time 7.6432: real time 7.6489
LRDIAG: cpu time 4.4383: real time 4.4382
LRDIIS: cpu time 18.9954: real time 19.0063
LRDIAG: cpu time 3.8133: real time 3.8119
MIXING: cpu time 0.0622: real time 0.0623
--------------------------------------------
LOOP: cpu time 41.6683: real time 41.6871
Broyden mixing:
rms(total) = 0.25023E-05 rms(broyden)= 0.25021E-05
rms(prec ) = 0.31096E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7026
3.0281 2.7454 2.4252 2.2656 1.9359 1.2869 1.2869 1.0179 1.0179 0.9452
0.7731
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42908673
-V(xc)+E(xc) XCENC = 1.58927577
PAW double counting = 10.36623107 -10.34956364
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64496746
---------------------------------------------------
free energy TOTEN = -23.46811099 eV
energy without entropy = -23.46811099
----------------------------------------- Iteration 3( 14) ---------------------------------------
POT+DIJ: cpu time 4.3084: real time 4.3157
HAMIL1: cpu time 6.6049: real time 6.6095
LRDIAG: cpu time 3.5934: real time 3.5956
LRDIIS: cpu time 19.3999: real time 19.4127
LRDIAG: cpu time 3.7121: real time 3.7113
MIXING: cpu time 0.0590: real time 0.0592
--------------------------------------------
LOOP: cpu time 39.6863: real time 39.7137
Broyden mixing:
rms(total) = 0.56034E-06 rms(broyden)= 0.55909E-06
rms(prec ) = 0.63788E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6487
3.0212 2.7638 2.4078 2.3185 1.9533 1.2951 1.2951 1.0729 1.0729 0.9435
0.8829 0.7572
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42908833
-V(xc)+E(xc) XCENC = 1.58927561
PAW double counting = 10.36623330 -10.34956594
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64496562
---------------------------------------------------
free energy TOTEN = -23.46811097 eV
energy without entropy = -23.46811097
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.000 46.535
dielectric tensor component 3 : -0.000 -0.000 7.303
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0169: real time 0.0169
FORNL : cpu time 5.8229: real time 5.8193
STRESS: cpu time 13.5691: real time 13.5759
FORCOR: cpu time 0.0468: real time 0.0469
OFIELD: cpu time 0.0079: real time 0.0079
FORLOC: cpu time 0.0206: real time 0.0207
FORNL : cpu time 5.7934: real time 5.7919
STRESS: cpu time 13.6431: real time 13.6541
FORCOR: cpu time 0.0410: real time 0.0411
OFIELD: cpu time 0.0137: real time 0.0137
FORNLD: cpu time 795.0827: real time 795.8207
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
43.46208 0.00057 -0.00068 ( 1.94665 0.00001 -0.00000)
0.00055 43.45998 -0.00183 ( 0.00001 1.94661 -0.00001)
-0.00070 -0.00187-81.60529 ( -0.00000 -0.00001 -3.82878)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.52127 0.00001 -0.00001
0.00001 0.52124 -0.00002
-0.00001 -0.00002 -0.97874
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.89144 2.54650 -0.00002 -0.00002 2.62965 ( 0.21283 4.00000)
1.54402 4.45721 7.60140 -0.00003 0.00006 2.62962 ( 0.21283 4.00000)
0.00000 0.00000 0.01850 -0.00003 0.00005 2.90856 ( 0.21277 4.00000)
0.00000 10.69729 5.07336 0.00001 0.00000 2.90858 ( 0.21277 4.00000)
0.00000 3.56576 2.54650 0.00002 0.00002 2.62968 ( 0.21283 4.00000)
0.00000 1.78289 7.60140 -0.00003 -0.00001 2.62963 ( 0.21283 4.00000)
1.54402 2.67434 0.01850 -0.00010 -0.00007 2.90852 ( 0.21277 4.00000)
1.54402 2.67431 5.07336 -0.00001 0.00005 2.90864 ( 0.21277 4.00000)
1.54402 6.24009 2.54650 0.00000 0.00002 2.62962 ( 0.21283 4.00000)
1.54402 9.80586 7.60140 -0.00003 0.00004 2.62960 ( 0.21283 4.00000)
0.00000 5.34866 0.01850 -0.00003 -0.00007 2.90855 ( 0.21277 4.00000)
0.00000 5.34864 5.07336 -0.00007 0.00001 2.90871 ( 0.21277 4.00000)
0.00000 8.91441 2.54650 0.00006 0.00008 2.62965 ( 0.21283 4.00000)
0.00000 7.13154 7.60140 0.00006 -0.00006 2.62960 ( 0.21283 4.00000)
1.54402 8.02299 0.01850 0.00004 0.00006 2.90860 ( 0.21277 4.00000)
1.54402 8.02296 5.07336 0.00003 0.00007 2.90860 ( 0.21277 4.00000)
4.63208 0.89144 2.54650 0.00001 -0.00005 2.62969 ( 0.21283 4.00000)
4.63208 4.45721 7.60140 0.00002 -0.00001 2.62966 ( 0.21283 4.00000)
3.08805 0.00000 0.01850 -0.00003 -0.00011 2.90850 ( 0.21277 4.00000)
3.08805 10.69729 5.07336 0.00004 0.00002 2.90861 ( 0.21277 4.00000)
3.08805 3.56576 2.54650 -0.00005 -0.00005 2.62965 ( 0.21283 4.00000)
3.08805 1.78289 7.60140 0.00001 0.00004 2.62959 ( 0.21283 4.00000)
4.63208 2.67434 0.01850 -0.00001 0.00003 2.90848 ( 0.21277 4.00000)
4.63208 2.67431 5.07336 0.00004 0.00001 2.90856 ( 0.21277 4.00000)
4.63208 6.24009 2.54650 0.00002 0.00001 2.62966 ( 0.21283 4.00000)
4.63208 9.80586 7.60140 0.00007 0.00012 2.62962 ( 0.21283 4.00000)
3.08805 5.34866 0.01850 0.00001 0.00001 2.90845 ( 0.21277 4.00000)
3.08805 5.34864 5.07336 0.00005 0.00004 2.90864 ( 0.21277 4.00000)
3.08805 8.91441 2.54650 -0.00007 -0.00000 2.62963 ( 0.21283 4.00000)
3.08805 7.13154 7.60140 -0.00002 -0.00002 2.62961 ( 0.21283 4.00000)
4.63208 8.02299 0.01850 -0.00000 -0.00003 2.90853 ( 0.21277 4.00000)
4.63208 8.02296 5.07336 0.00001 0.00008 2.90854 ( 0.21277 4.00000)
7.72012 0.89144 2.54650 -0.00005 -0.00005 2.62968 ( 0.21283 4.00000)
7.72012 4.45721 7.60140 -0.00005 0.00002 2.62966 ( 0.21283 4.00000)
6.17610 0.00000 0.01850 -0.00006 0.00002 2.90852 ( 0.21277 4.00000)
6.17610 10.69729 5.07336 -0.00005 -0.00005 2.90860 ( 0.21277 4.00000)
6.17610 3.56576 2.54650 -0.00001 0.00009 2.62971 ( 0.21283 4.00000)
6.17610 1.78289 7.60140 0.00001 -0.00006 2.62962 ( 0.21283 4.00000)
7.72012 2.67434 0.01850 0.00004 0.00001 2.90849 ( 0.21277 4.00000)
7.72012 2.67431 5.07336 -0.00002 0.00004 2.90866 ( 0.21277 4.00000)
7.72012 6.24009 2.54650 -0.00000 0.00002 2.62956 ( 0.21283 4.00000)
7.72012 9.80586 7.60140 -0.00002 0.00004 2.62962 ( 0.21283 4.00000)
6.17610 5.34866 0.01850 0.00007 -0.00003 2.90853 ( 0.21277 4.00000)
6.17610 5.34864 5.07336 -0.00001 0.00000 2.90865 ( 0.21277 4.00000)
6.17610 8.91441 2.54650 0.00004 0.00003 2.62966 ( 0.21283 4.00000)
6.17610 7.13154 7.60140 0.00006 -0.00005 2.62962 ( 0.21283 4.00000)
7.72012 8.02299 0.01850 -0.00012 -0.00006 2.90858 ( 0.21277 4.00000)
7.72012 8.02296 5.07336 0.00005 0.00011 2.90860 ( 0.21277 4.00000)
10.80818 0.89144 2.54650 0.00004 -0.00003 2.62966 ( 0.21283 4.00000)
10.80818 4.45721 7.60140 0.00004 0.00001 2.62957 ( 0.21283 4.00000)
9.26415 0.00000 0.01850 0.00004 -0.00008 2.90849 ( 0.21277 4.00000)
9.26415 10.69729 5.07336 -0.00001 -0.00004 2.90855 ( 0.21277 4.00000)
9.26415 3.56576 2.54650 -0.00002 -0.00001 2.62965 ( 0.21283 4.00000)
9.26415 1.78289 7.60140 0.00005 0.00007 2.62958 ( 0.21283 4.00000)
10.80818 2.67434 0.01850 0.00002 -0.00001 2.90848 ( 0.21277 4.00000)
10.80818 2.67431 5.07336 0.00008 0.00003 2.90863 ( 0.21277 4.00000)
10.80818 6.24009 2.54650 0.00004 -0.00004 2.62964 ( 0.21283 4.00000)
10.80818 9.80586 7.60140 0.00004 0.00006 2.62961 ( 0.21283 4.00000)
9.26415 5.34866 0.01850 -0.00005 -0.00001 2.90847 ( 0.21277 4.00000)
9.26415 5.34864 5.07336 0.00004 0.00008 2.90869 ( 0.21277 4.00000)
9.26415 8.91441 2.54650 0.00000 -0.00002 2.62967 ( 0.21283 4.00000)
9.26415 7.13154 7.60140 -0.00001 -0.00002 2.62965 ( 0.21283 4.00000)
10.80818 8.02299 0.01850 -0.00004 -0.00001 2.90854 ( 0.21277 4.00000)
10.80818 8.02296 5.07336 -0.00010 0.00004 2.90853 ( 0.21277 4.00000)
1.54402 0.89143 4.44749 -0.00007 0.00007 -2.73175 ( -0.08974 4.00000)
1.54402 4.45722 9.50239 -0.00001 0.00017 -2.73174 ( -0.08974 4.00000)
0.00000 0.00000 1.91352 -0.00006 -0.00007 -2.80309 ( -0.08957 4.00000)
0.00000 10.69730 6.96842 0.00012 0.00009 -2.80288 ( -0.08957 4.00000)
0.00000 3.56575 4.44749 -0.00014 0.00001 -2.73176 ( -0.08974 4.00000)
0.00000 1.78290 9.50239 0.00002 -0.00003 -2.73173 ( -0.08974 4.00000)
1.54402 2.67433 1.91352 -0.00009 0.00004 -2.80292 ( -0.08958 4.00000)
1.54402 2.67433 6.96842 0.00009 0.00017 -2.80268 ( -0.08957 4.00000)
1.54402 6.24008 4.44749 0.00010 0.00008 -2.73183 ( -0.08974 4.00000)
1.54402 9.80587 9.50239 0.00009 -0.00004 -2.73179 ( -0.08974 4.00000)
0.00000 5.34865 1.91352 -0.00005 0.00005 -2.80278 ( -0.08957 4.00000)
0.00000 5.34865 6.96842 0.00008 0.00008 -2.80288 ( -0.08957 4.00000)
0.00000 8.91440 4.44749 0.00015 0.00008 -2.73180 ( -0.08974 4.00000)
0.00000 7.13155 9.50239 0.00004 -0.00002 -2.73178 ( -0.08974 4.00000)
1.54402 8.02298 1.91352 -0.00000 0.00005 -2.80304 ( -0.08957 4.00000)
1.54402 8.02298 6.96842 0.00019 0.00016 -2.80282 ( -0.08957 4.00000)
4.63208 0.89143 4.44749 -0.00006 0.00000 -2.73185 ( -0.08974 4.00000)
4.63208 4.45722 9.50239 0.00001 -0.00015 -2.73184 ( -0.08974 4.00000)
3.08805 0.00000 1.91352 -0.00005 -0.00001 -2.80298 ( -0.08957 4.00000)
3.08805 10.69730 6.96842 0.00010 0.00014 -2.80294 ( -0.08957 4.00000)
3.08805 3.56575 4.44749 -0.00006 0.00005 -2.73189 ( -0.08974 4.00000)
3.08805 1.78290 9.50239 0.00002 0.00015 -2.73177 ( -0.08974 4.00000)
4.63208 2.67433 1.91352 0.00001 0.00009 -2.80290 ( -0.08958 4.00000)
4.63208 2.67433 6.96842 -0.00002 0.00010 -2.80302 ( -0.08957 4.00000)
4.63208 6.24008 4.44749 -0.00007 0.00004 -2.73177 ( -0.08974 4.00000)
4.63208 9.80587 9.50239 0.00013 0.00017 -2.73189 ( -0.08974 4.00000)
3.08805 5.34865 1.91352 0.00002 0.00011 -2.80302 ( -0.08957 4.00000)
3.08805 5.34865 6.96842 0.00008 0.00012 -2.80293 ( -0.08957 4.00000)
3.08805 8.91440 4.44749 -0.00006 -0.00007 -2.73191 ( -0.08974 4.00000)
3.08805 7.13155 9.50239 0.00007 -0.00005 -2.73177 ( -0.08974 4.00000)
4.63208 8.02298 1.91352 0.00005 -0.00003 -2.80307 ( -0.08957 4.00000)
4.63208 8.02298 6.96842 0.00017 0.00012 -2.80291 ( -0.08957 4.00000)
7.72012 0.89143 4.44749 0.00006 0.00005 -2.73180 ( -0.08974 4.00000)
7.72012 4.45722 9.50239 -0.00000 0.00006 -2.73166 ( -0.08974 4.00000)
6.17610 0.00000 1.91352 -0.00001 0.00005 -2.80296 ( -0.08957 4.00000)
6.17610 10.69730 6.96842 -0.00001 0.00011 -2.80297 ( -0.08957 4.00000)
6.17610 3.56575 4.44749 -0.00007 0.00005 -2.73182 ( -0.08974 4.00000)
6.17610 1.78290 9.50239 0.00003 -0.00006 -2.73185 ( -0.08974 4.00000)
7.72012 2.67433 1.91352 0.00001 0.00007 -2.80297 ( -0.08958 4.00000)
7.72012 2.67433 6.96842 0.00007 0.00012 -2.80280 ( -0.08957 4.00000)
7.72012 6.24008 4.44749 0.00005 -0.00001 -2.73178 ( -0.08974 4.00000)
7.72012 9.80587 9.50239 0.00003 0.00007 -2.73185 ( -0.08974 4.00000)
6.17610 5.34865 1.91352 0.00008 -0.00004 -2.80284 ( -0.08957 4.00000)
6.17610 5.34865 6.96842 0.00012 0.00009 -2.80278 ( -0.08957 4.00000)
6.17610 8.91440 4.44749 -0.00002 0.00013 -2.73181 ( -0.08974 4.00000)
6.17610 7.13155 9.50239 0.00023 -0.00010 -2.73195 ( -0.08974 4.00000)
7.72012 8.02298 1.91352 -0.00024 -0.00000 -2.80304 ( -0.08957 4.00000)
7.72012 8.02298 6.96842 0.00018 0.00018 -2.80287 ( -0.08957 4.00000)
10.80818 0.89143 4.44749 0.00008 -0.00005 -2.73190 ( -0.08974 4.00000)
10.80818 4.45722 9.50239 0.00015 -0.00012 -2.73190 ( -0.08974 4.00000)
9.26415 0.00000 1.91352 0.00003 -0.00000 -2.80298 ( -0.08957 4.00000)
9.26415 10.69730 6.96842 0.00005 0.00000 -2.80298 ( -0.08957 4.00000)
9.26415 3.56575 4.44749 -0.00009 0.00001 -2.73184 ( -0.08974 4.00000)
9.26415 1.78290 9.50239 -0.00002 0.00013 -2.73177 ( -0.08974 4.00000)
10.80818 2.67433 1.91352 0.00000 0.00002 -2.80299 ( -0.08958 4.00000)
10.80818 2.67433 6.96842 0.00006 0.00003 -2.80290 ( -0.08957 4.00000)
10.80818 6.24008 4.44749 -0.00007 -0.00006 -2.73172 ( -0.08974 4.00000)
10.80818 9.80587 9.50239 0.00003 0.00009 -2.73185 ( -0.08974 4.00000)
9.26415 5.34865 1.91352 0.00003 0.00016 -2.80309 ( -0.08957 4.00000)
9.26415 5.34865 6.96842 0.00013 0.00018 -2.80279 ( -0.08957 4.00000)
9.26415 8.91440 4.44749 0.00002 -0.00001 -2.73185 ( -0.08974 4.00000)
9.26415 7.13155 9.50239 0.00014 0.00008 -2.73172 ( -0.08974 4.00000)
10.80818 8.02298 1.91352 -0.00003 0.00009 -2.80287 ( -0.08957 4.00000)
10.80818 8.02298 6.96842 0.00005 0.00010 -2.80300 ( -0.08957 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00186 0.00355 0.11075
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.006421 -0.000008 -0.000040
-0.000015 7.002682 -0.000067
-0.000039 -0.000045 7.303477
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.006421 -0.000008 -0.000040
-0.000015 7.002682 -0.000067
-0.000039 -0.000045 7.303477
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00067 0.00080 -0.00006 -0.00032 -0.00061 48.56169
y -0.00149 0.00104 0.00050 0.00023 48.55739 0.00007
z 43.46208 43.45998 -81.60529 0.00055 -0.00187 -0.00068
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 -0.00000 -0.00000 -0.00001 0.58243
y -0.00002 0.00001 0.00001 0.00000 0.58238 0.00000
z 0.52127 0.52124 -0.97874 0.00001 -0.00002 -0.00001
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 2.66912 0.00000 0.00002
2 -0.00002 2.66907 -0.00007
3 -0.00003 -0.00005 2.62879
ion 2
1 2.66912 0.00000 -0.00002
2 -0.00000 2.66898 0.00006
3 -0.00004 0.00003 2.62876
ion 3
1 2.67685 0.00002 -0.00005
2 0.00000 2.67653 -0.00003
3 -0.00004 0.00002 2.90770
ion 4
1 2.67681 -0.00001 -0.00007
2 -0.00005 2.67667 0.00002
3 -0.00001 -0.00002 2.90772
ion 5
1 2.66912 -0.00002 0.00002
2 0.00002 2.66900 -0.00003
3 0.00001 -0.00001 2.62881
ion 6
1 2.66911 -0.00005 0.00006
2 -0.00002 2.66894 -0.00003
3 -0.00005 -0.00004 2.62877
ion 7
1 2.67678 -0.00003 -0.00001
2 -0.00001 2.67668 -0.00003
3 -0.00011 -0.00010 2.90766
ion 8
1 2.67689 -0.00003 -0.00002
2 -0.00002 2.67666 -0.00002
3 -0.00002 0.00002 2.90777
ion 9
1 2.66917 0.00005 -0.00004
2 -0.00006 2.66900 -0.00006
3 -0.00001 -0.00001 2.62875
ion 10
1 2.66916 -0.00000 -0.00001
2 -0.00002 2.66898 -0.00000
3 -0.00005 0.00001 2.62873
ion 11
1 2.67682 -0.00003 -0.00002
2 0.00006 2.67666 -0.00004
3 -0.00004 -0.00009 2.90768
ion 12
1 2.67685 -0.00000 0.00001
2 -0.00006 2.67665 -0.00006
3 -0.00009 -0.00002 2.90785
ion 13
1 2.66917 -0.00003 0.00003
2 -0.00004 2.66896 -0.00000
3 0.00005 0.00005 2.62879
ion 14
1 2.66917 -0.00004 -0.00001
2 -0.00002 2.66901 0.00009
3 0.00004 -0.00008 2.62873
ion 15
1 2.67677 -0.00003 0.00004
2 -0.00007 2.67656 -0.00002
3 0.00002 0.00003 2.90773
ion 16
1 2.67682 -0.00002 0.00002
2 0.00000 2.67666 0.00002
3 0.00002 0.00004 2.90773
ion 17
1 2.66916 -0.00004 0.00002
2 0.00001 2.66895 -0.00011
3 -0.00000 -0.00008 2.62882
ion 18
1 2.66910 -0.00003 0.00002
2 -0.00002 2.66899 0.00001
3 0.00001 -0.00004 2.62879
ion 19
1 2.67685 0.00002 -0.00002
2 -0.00007 2.67657 -0.00003
3 -0.00005 -0.00013 2.90764
ion 20
1 2.67683 -0.00002 -0.00007
2 -0.00001 2.67664 0.00001
3 0.00002 -0.00000 2.90774
ion 21
1 2.66915 -0.00002 0.00003
2 -0.00000 2.66902 -0.00004
3 -0.00006 -0.00008 2.62879
ion 22
1 2.66919 0.00002 -0.00000
2 -0.00001 2.66899 -0.00011
3 -0.00001 0.00001 2.62872
ion 23
1 2.67685 -0.00001 -0.00003
2 0.00002 2.67665 -0.00004
3 -0.00003 -0.00000 2.90761
ion 24
1 2.67686 0.00004 -0.00001
2 -0.00003 2.67670 -0.00005
3 0.00002 -0.00002 2.90769
ion 25
1 2.66916 -0.00004 -0.00005
2 0.00005 2.66897 -0.00004
3 0.00000 -0.00002 2.62879
ion 26
1 2.66912 0.00003 0.00000
2 0.00000 2.66900 -0.00002
3 0.00006 0.00009 2.62876
ion 27
1 2.67680 -0.00002 0.00001
2 -0.00002 2.67667 -0.00003
3 -0.00001 -0.00001 2.90758
ion 28
1 2.67687 0.00001 -0.00004
2 0.00003 2.67663 -0.00007
3 0.00003 0.00002 2.90777
ion 29
1 2.66916 0.00005 -0.00003
2 -0.00000 2.66897 0.00000
3 -0.00008 -0.00003 2.62877
ion 30
1 2.66920 -0.00002 -0.00008
2 -0.00000 2.66900 -0.00003
3 -0.00004 -0.00005 2.62875
ion 31
1 2.67681 0.00000 0.00001
2 0.00004 2.67659 -0.00004
3 -0.00002 -0.00006 2.90767
ion 32
1 2.67690 0.00007 -0.00006
2 0.00001 2.67666 0.00002
3 -0.00001 0.00005 2.90768
ion 33
1 2.66918 0.00005 -0.00002
2 -0.00002 2.66906 -0.00005
3 -0.00006 -0.00008 2.62881
ion 34
1 2.66915 0.00001 -0.00004
2 0.00000 2.66897 0.00003
3 -0.00006 -0.00001 2.62880
ion 35
1 2.67683 -0.00000 0.00001
2 -0.00000 2.67659 0.00000
3 -0.00008 -0.00000 2.90765
ion 36
1 2.67682 -0.00005 -0.00003
2 -0.00004 2.67661 0.00002
3 -0.00006 -0.00007 2.90774
ion 37
1 2.66914 -0.00008 0.00001
2 -0.00001 2.66901 -0.00001
3 -0.00002 0.00006 2.62885
ion 38
1 2.66915 -0.00007 0.00006
2 0.00001 2.66894 -0.00002
3 -0.00000 -0.00009 2.62875
ion 39
1 2.67680 0.00001 -0.00002
2 -0.00003 2.67664 -0.00004
3 0.00002 -0.00002 2.90763
ion 40
1 2.67686 -0.00005 -0.00005
2 -0.00001 2.67664 -0.00007
3 -0.00003 0.00001 2.90779
ion 41
1 2.66915 -0.00001 0.00002
2 -0.00005 2.66904 -0.00003
3 -0.00002 -0.00001 2.62869
ion 42
1 2.66921 -0.00001 -0.00003
2 0.00002 2.66902 -0.00000
3 -0.00004 0.00001 2.62876
ion 43
1 2.67686 -0.00004 -0.00004
2 0.00001 2.67665 -0.00003
3 0.00006 -0.00006 2.90767
ion 44
1 2.67686 -0.00002 0.00002
2 -0.00000 2.67669 -0.00007
3 -0.00002 -0.00003 2.90778
ion 45
1 2.66914 -0.00001 -0.00001
2 -0.00004 2.66898 0.00001
3 0.00003 0.00000 2.62879
ion 46
1 2.66914 -0.00005 -0.00002
2 -0.00006 2.66905 0.00006
3 0.00005 -0.00008 2.62875
ion 47
1 2.67682 -0.00002 -0.00001
2 -0.00007 2.67657 -0.00003
3 -0.00013 -0.00009 2.90772
ion 48
1 2.67684 0.00001 -0.00002
2 -0.00006 2.67662 0.00000
3 0.00003 0.00009 2.90774
ion 49
1 2.66914 -0.00002 0.00003
2 -0.00001 2.66900 -0.00008
3 0.00002 -0.00006 2.62879
ion 50
1 2.66911 -0.00003 0.00003
2 0.00001 2.66896 0.00000
3 0.00002 -0.00001 2.62870
ion 51
1 2.67689 0.00010 0.00005
2 -0.00005 2.67654 -0.00001
3 0.00002 -0.00010 2.90762
ion 52
1 2.67684 -0.00001 -0.00009
2 -0.00004 2.67668 0.00002
3 -0.00003 -0.00006 2.90768
ion 53
1 2.66918 -0.00001 0.00001
2 0.00002 2.66899 -0.00007
3 -0.00004 -0.00003 2.62879
ion 54
1 2.66917 0.00003 -0.00000
2 -0.00004 2.66901 -0.00006
3 0.00003 0.00004 2.62871
ion 55
1 2.67681 -0.00004 -0.00001
2 0.00002 2.67670 -0.00002
3 0.00001 -0.00003 2.90762
ion 56
1 2.67685 -0.00001 -0.00006
2 0.00003 2.67670 0.00000
3 0.00006 0.00001 2.90777
ion 57
1 2.66915 -0.00004 -0.00004
2 0.00003 2.66897 -0.00000
3 0.00002 -0.00007 2.62877
ion 58
1 2.66914 -0.00000 0.00000
2 0.00002 2.66902 -0.00004
3 0.00003 0.00003 2.62875
ion 59
1 2.67680 -0.00003 0.00003
2 0.00005 2.67670 -0.00004
3 -0.00006 -0.00004 2.90760
ion 60
1 2.67684 -0.00001 0.00003
2 -0.00000 2.67667 -0.00008
3 0.00002 0.00005 2.90782
ion 61
1 2.66919 0.00002 -0.00003
2 -0.00000 2.66894 -0.00001
3 -0.00001 -0.00005 2.62880
ion 62
1 2.66919 -0.00002 -0.00000
2 0.00000 2.66900 0.00005
3 -0.00003 -0.00005 2.62878
ion 63
1 2.67678 0.00003 0.00001
2 0.00004 2.67659 -0.00008
3 -0.00005 -0.00004 2.90768
ion 64
1 2.67688 0.00007 0.00002
2 0.00002 2.67660 0.00001
3 -0.00011 0.00002 2.90766
ion 65
1 -2.69536 0.00014 -0.00007
2 0.00005 -2.69527 0.00001
3 -0.00009 0.00004 -2.73262
ion 66
1 -2.69555 0.00000 -0.00002
2 -0.00015 -2.69514 0.00009
3 -0.00002 0.00014 -2.73261
ion 67
1 -2.65064 -0.00006 0.00007
2 -0.00002 -2.65029 -0.00002
3 -0.00007 -0.00010 -2.80395
ion 68
1 -2.65061 0.00008 0.00014
2 -0.00004 -2.65035 0.00014
3 0.00010 0.00006 -2.80375
ion 69
1 -2.69537 -0.00000 0.00001
2 0.00003 -2.69531 -0.00001
3 -0.00016 -0.00002 -2.73262
ion 70
1 -2.69543 0.00003 0.00015
2 0.00004 -2.69535 -0.00004
3 0.00001 -0.00006 -2.73259
ion 71
1 -2.65057 0.00004 -0.00000
2 -0.00016 -2.65035 -0.00003
3 -0.00011 0.00002 -2.80378
ion 72
1 -2.65039 0.00000 -0.00013
2 0.00010 -2.65049 -0.00002
3 0.00008 0.00014 -2.80354
ion 73
1 -2.69540 0.00009 -0.00006
2 -0.00001 -2.69529 -0.00005
3 0.00009 0.00006 -2.73269
ion 74
1 -2.69552 0.00003 -0.00003
2 0.00009 -2.69529 -0.00007
3 0.00008 -0.00006 -2.73265
ion 75
1 -2.65067 -0.00002 -0.00010
2 0.00002 -2.65037 -0.00002
3 -0.00006 0.00003 -2.80365
ion 76
1 -2.65037 0.00008 0.00002
2 0.00001 -2.65046 0.00010
3 0.00006 0.00005 -2.80375
ion 77
1 -2.69540 0.00008 0.00000
2 -0.00002 -2.69521 0.00011
3 0.00014 0.00005 -2.73266
ion 78
1 -2.69553 -0.00000 -0.00000
2 -0.00003 -2.69522 0.00006
3 0.00003 -0.00004 -2.73264
ion 79
1 -2.65057 -0.00008 0.00003
2 -0.00000 -2.65036 -0.00003
3 -0.00002 0.00002 -2.80391
ion 80
1 -2.65052 0.00001 -0.00006
2 0.00003 -2.65035 0.00002
3 0.00017 0.00013 -2.80368
ion 81
1 -2.69538 0.00001 -0.00004
2 0.00003 -2.69531 0.00013
3 -0.00007 -0.00003 -2.73272
ion 82
1 -2.69553 0.00000 0.00002
2 -0.00001 -2.69528 0.00006
3 -0.00001 -0.00018 -2.73270
ion 83
1 -2.65057 -0.00020 -0.00003
2 -0.00005 -2.65022 -0.00006
3 -0.00007 -0.00004 -2.80384
ion 84
1 -2.65060 -0.00002 0.00005
2 0.00001 -2.65040 0.00007
3 0.00008 0.00011 -2.80381
ion 85
1 -2.69540 -0.00008 0.00012
2 0.00005 -2.69529 0.00000
3 -0.00008 0.00002 -2.73276
ion 86
1 -2.69543 -0.00009 -0.00003
2 -0.00008 -2.69524 0.00007
3 0.00001 0.00012 -2.73264
ion 87
1 -2.65052 0.00003 0.00003
2 -0.00003 -2.65031 0.00001
3 -0.00001 0.00007 -2.80376
ion 88
1 -2.65050 0.00003 0.00019
2 0.00005 -2.65047 0.00000
3 -0.00003 0.00007 -2.80389
ion 89
1 -2.69538 -0.00001 0.00010
2 0.00007 -2.69533 -0.00001
3 -0.00008 0.00002 -2.73264
ion 90
1 -2.69551 -0.00008 -0.00003
2 0.00005 -2.69521 -0.00001
3 0.00011 0.00015 -2.73276
ion 91
1 -2.65058 0.00010 0.00007
2 -0.00000 -2.65034 -0.00008
3 0.00001 0.00009 -2.80389
ion 92
1 -2.65040 0.00008 0.00006
2 -0.00001 -2.65038 0.00001
3 0.00007 0.00010 -2.80380
ion 93
1 -2.69543 0.00010 -0.00000
2 0.00006 -2.69539 0.00005
3 -0.00008 -0.00009 -2.73278
ion 94
1 -2.69557 -0.00007 0.00004
2 0.00006 -2.69535 0.00010
3 0.00005 -0.00008 -2.73264
ion 95
1 -2.65057 -0.00004 0.00009
2 0.00005 -2.65025 0.00014
3 0.00004 -0.00006 -2.80393
ion 96
1 -2.65051 -0.00000 -0.00003
2 0.00007 -2.65042 -0.00002
3 0.00015 0.00009 -2.80377
ion 97
1 -2.69537 0.00005 -0.00010
2 0.00009 -2.69527 0.00001
3 0.00004 0.00002 -2.73267
ion 98
1 -2.69552 0.00003 0.00003
2 -0.00011 -2.69519 0.00001
3 -0.00002 0.00003 -2.73252
ion 99
1 -2.65063 -0.00008 -0.00006
2 -0.00004 -2.65027 0.00000
3 -0.00003 0.00003 -2.80382
ion 100
1 -2.65061 0.00009 -0.00002
2 0.00002 -2.65029 0.00006
3 -0.00002 0.00008 -2.80383
ion 101
1 -2.69538 -0.00000 0.00004
2 0.00007 -2.69531 -0.00009
3 -0.00008 0.00002 -2.73269
ion 102
1 -2.69544 0.00006 0.00005
2 0.00006 -2.69525 -0.00002
3 0.00002 -0.00009 -2.73272
ion 103
1 -2.65061 -0.00009 0.00002
2 -0.00008 -2.65032 -0.00009
3 -0.00000 0.00005 -2.80384
ion 104
1 -2.65041 -0.00005 0.00004
2 0.00006 -2.65044 0.00007
3 0.00005 0.00009 -2.80367
ion 105
1 -2.69534 0.00010 -0.00003
2 -0.00001 -2.69524 0.00003
3 0.00004 -0.00004 -2.73265
ion 106
1 -2.69555 -0.00006 -0.00005
2 0.00009 -2.69533 -0.00000
3 0.00001 0.00004 -2.73271
ion 107
1 -2.65061 -0.00000 -0.00000
2 -0.00003 -2.65033 0.00007
3 0.00006 -0.00007 -2.80370
ion 108
1 -2.65034 0.00006 -0.00004
2 0.00001 -2.65041 -0.00006
3 0.00010 0.00006 -2.80365
ion 109
1 -2.69547 0.00005 -0.00009
2 0.00000 -2.69519 0.00014
3 -0.00003 0.00010 -2.73267
ion 110
1 -2.69562 -0.00005 -0.00003
2 -0.00007 -2.69514 -0.00001
3 0.00021 -0.00013 -2.73281
ion 111
1 -2.65057 0.00003 0.00003
2 -0.00014 -2.65027 -0.00000
3 -0.00026 -0.00003 -2.80391
ion 112
1 -2.65052 0.00007 -0.00003
2 0.00005 -2.65036 0.00007
3 0.00017 0.00015 -2.80373
ion 113
1 -2.69537 -0.00001 0.00005
2 0.00006 -2.69529 0.00009
3 0.00007 -0.00007 -2.73277
ion 114
1 -2.69556 0.00005 -0.00000
2 -0.00005 -2.69533 0.00005
3 0.00013 -0.00014 -2.73277
ion 115
1 -2.65054 0.00004 0.00002
2 -0.00003 -2.65024 0.00001
3 0.00002 -0.00003 -2.80385
ion 116
1 -2.65062 -0.00002 0.00004
2 0.00004 -2.65042 0.00005
3 0.00003 -0.00002 -2.80385
ion 117
1 -2.69536 -0.00006 0.00010
2 0.00004 -2.69523 0.00005
3 -0.00010 -0.00002 -2.73271
ion 118
1 -2.69541 -0.00004 -0.00001
2 -0.00009 -2.69522 0.00006
3 -0.00004 0.00011 -2.73264
ion 119
1 -2.65062 0.00005 0.00002
2 -0.00007 -2.65022 0.00003
3 -0.00001 -0.00001 -2.80385
ion 120
1 -2.65050 0.00003 0.00012
2 0.00008 -2.65048 0.00003
3 0.00004 -0.00000 -2.80376
ion 121
1 -2.69529 0.00006 -0.00001
2 0.00009 -2.69533 -0.00002
3 -0.00008 -0.00008 -2.73259
ion 122
1 -2.69556 -0.00009 0.00001
2 0.00008 -2.69527 -0.00005
3 0.00001 0.00007 -2.73272
ion 123
1 -2.65054 -0.00012 0.00004
2 -0.00003 -2.65034 -0.00001
3 0.00002 0.00013 -2.80396
ion 124
1 -2.65042 0.00003 -0.00005
2 0.00004 -2.65047 -0.00001
3 0.00011 0.00015 -2.80366
ion 125
1 -2.69545 0.00009 -0.00009
2 0.00006 -2.69537 -0.00001
3 0.00000 -0.00003 -2.73271
ion 126
1 -2.69558 -0.00004 0.00000
2 0.00008 -2.69535 0.00014
3 0.00012 0.00005 -2.73258
ion 127
1 -2.65053 -0.00003 0.00002
2 0.00001 -2.65030 0.00010
3 -0.00004 0.00006 -2.80373
ion 128
1 -2.65054 0.00011 0.00001
2 0.00004 -2.65040 -0.00001
3 0.00003 0.00007 -2.80387
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 11257.9502: real time 11276.7098
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): 11298.438
User time (sec): 11157.295
System time (sec): 141.143
Elapsed time (sec): 11321.609
Maximum memory used (kb): 11816472.
Average memory used (kb): N/A
Minor page faults: 24490550
Major page faults: 3
Voluntary context switches: 212015
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