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ufo/test/raman-extract/0/185/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 2024.11.23 10:29:22
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 0.248- 71 1.89 67 1.89 83 1.89 65 1.92 7 3.06 3 3.06 19 3.06 13 3.09
29 3.09 21 3.09 5 3.09 17 3.09 49 3.09 8 3.13 20 3.13 4 3.13
2 0.125 0.417 0.748- 72 1.89 76 1.89 92 1.89 66 1.92 8 3.06 12 3.06 28 3.06 14 3.09
22 3.09 6 3.09 30 3.09 18 3.09 50 3.09 7 3.13 27 3.13 11 3.13
3 0.000 0.000 0.002- 67 1.87 74 1.90 122 1.90 70 1.90 13 3.06 1 3.06 49 3.06 15 3.09
7 3.09 55 3.09 63 3.09 19 3.09 51 3.09 6 3.13 58 3.13 10 3.13
4 0.000 0.000 0.502- 68 1.87 65 1.90 113 1.90 77 1.90 6 3.06 10 3.06 58 3.06 56 3.09
8 3.09 16 3.09 64 3.09 52 3.09 20 3.09 13 3.13 1 3.13 49 3.13
5 0.000 0.333 0.248- 75 1.89 71 1.89 119 1.89 69 1.92 11 3.06 7 3.06 55 3.06 9 3.09
57 3.09 1 3.09 49 3.09 21 3.09 53 3.09 12 3.13 56 3.13 8 3.13
6 0.000 0.167 0.748- 68 1.89 72 1.89 120 1.89 70 1.92 4 3.06 8 3.06 56 3.06 10 3.09
50 3.09 2 3.09 58 3.09 22 3.09 54 3.09 3 3.13 7 3.13 55 3.13
7 0.125 0.250 0.002- 71 1.87 70 1.90 86 1.90 66 1.90 1 3.06 5 3.06 21 3.06 11 3.09
19 3.09 3 3.09 27 3.09 23 3.09 55 3.09 2 3.13 22 3.13 6 3.13
8 0.125 0.250 0.502- 72 1.87 65 1.90 69 1.90 85 1.90 2 3.06 6 3.06 22 3.06 20 3.09
4 3.09 12 3.09 28 3.09 24 3.09 56 3.09 1 3.13 5 3.13 21 3.13
9 0.125 0.583 0.248- 79 1.89 75 1.89 91 1.89 73 1.92 15 3.06 11 3.06 27 3.06 5 3.09
21 3.09 13 3.09 29 3.09 25 3.09 57 3.09 16 3.13 12 3.13 28 3.13
10 0.125 0.917 0.748- 80 1.89 68 1.89 84 1.89 74 1.92 16 3.06 4 3.06 20 3.06 6 3.09
14 3.09 22 3.09 30 3.09 26 3.09 58 3.09 15 3.13 19 3.13 3 3.13
11 0.000 0.500 0.002- 75 1.87 66 1.90 114 1.90 78 1.90 5 3.06 9 3.06 57 3.06 15 3.09
55 3.09 7 3.09 63 3.09 59 3.09 27 3.09 14 3.13 2 3.13 50 3.13
12 0.000 0.500 0.502- 76 1.87 73 1.90 121 1.90 69 1.90 14 3.06 2 3.06 50 3.06 16 3.09
8 3.09 56 3.09 64 3.09 60 3.09 28 3.09 5 3.13 9 3.13 57 3.13
13 0.000 0.833 0.248- 67 1.89 79 1.89 127 1.89 77 1.92 3 3.06 15 3.06 63 3.06 49 3.09
1 3.09 57 3.09 9 3.09 61 3.09 29 3.09 4 3.13 16 3.13 64 3.13
14 0.000 0.667 0.748- 76 1.89 80 1.89 128 1.89 78 1.92 12 3.06 16 3.06 64 3.06 10 3.09
50 3.09 58 3.09 2 3.09 62 3.09 30 3.09 11 3.13 63 3.13 15 3.13
15 0.125 0.750 0.002- 79 1.87 78 1.90 94 1.90 74 1.90 9 3.06 13 3.06 29 3.06 3 3.09
19 3.09 27 3.09 11 3.09 31 3.09 63 3.09 10 3.13 14 3.13 30 3.13
16 0.125 0.750 0.502- 80 1.87 77 1.90 93 1.90 73 1.90 10 3.06 14 3.06 30 3.06 28 3.09
12 3.09 4 3.09 20 3.09 32 3.09 64 3.09 9 3.13 29 3.13 13 3.13
17 0.375 0.083 0.248- 87 1.89 83 1.89 99 1.89 81 1.92 23 3.06 19 3.06 35 3.06 29 3.09
45 3.09 37 3.09 21 3.09 33 3.09 1 3.09 24 3.13 20 3.13 36 3.13
18 0.375 0.417 0.748- 88 1.89 92 1.89 108 1.89 82 1.92 24 3.06 28 3.06 44 3.06 30 3.09
38 3.09 22 3.09 46 3.09 34 3.09 2 3.09 23 3.13 27 3.13 43 3.13
19 0.250 0.000 0.002- 83 1.87 74 1.90 90 1.90 86 1.90 29 3.06 17 3.06 1 3.06 7 3.09
23 3.09 15 3.09 31 3.09 3 3.09 35 3.09 22 3.13 26 3.13 10 3.13
20 0.250 0.000 0.502- 84 1.87 81 1.90 65 1.90 93 1.90 22 3.06 10 3.06 26 3.06 24 3.09
8 3.09 16 3.09 32 3.09 4 3.09 36 3.09 29 3.13 1 3.13 17 3.13
21 0.250 0.333 0.248- 91 1.89 87 1.89 71 1.89 85 1.92 27 3.06 23 3.06 7 3.06 25 3.09
9 3.09 17 3.09 1 3.09 5 3.09 37 3.09 28 3.13 8 3.13 24 3.13
22 0.250 0.167 0.748- 84 1.89 72 1.89 88 1.89 86 1.92 20 3.06 8 3.06 24 3.06 18 3.09
2 3.09 10 3.09 26 3.09 6 3.09 38 3.09 19 3.13 23 3.13 7 3.13
23 0.375 0.250 0.002- 87 1.87 86 1.90 102 1.90 82 1.90 17 3.06 21 3.06 37 3.06 27 3.09
35 3.09 19 3.09 43 3.09 39 3.09 7 3.09 18 3.13 22 3.13 38 3.13
24 0.375 0.250 0.502- 88 1.87 81 1.90 85 1.90 101 1.90 18 3.06 22 3.06 38 3.06 36 3.09
20 3.09 28 3.09 44 3.09 40 3.09 8 3.09 17 3.13 37 3.13 21 3.13
25 0.375 0.583 0.248- 95 1.89 91 1.89 107 1.89 89 1.92 31 3.06 27 3.06 43 3.06 21 3.09
37 3.09 29 3.09 45 3.09 9 3.09 41 3.09 32 3.13 44 3.13 28 3.13
26 0.375 0.917 0.748- 96 1.89 84 1.89 100 1.89 90 1.92 32 3.06 20 3.06 36 3.06 22 3.09
30 3.09 38 3.09 46 3.09 42 3.09 10 3.09 31 3.13 19 3.13 35 3.13
27 0.250 0.500 0.002- 91 1.87 82 1.90 66 1.90 94 1.90 21 3.06 9 3.06 25 3.06 7 3.09
23 3.09 15 3.09 31 3.09 11 3.09 43 3.09 30 3.13 2 3.13 18 3.13
28 0.250 0.500 0.502- 92 1.87 89 1.90 73 1.90 85 1.90 30 3.06 18 3.06 2 3.06 8 3.09
24 3.09 16 3.09 32 3.09 12 3.09 44 3.09 21 3.13 25 3.13 9 3.13
29 0.250 0.833 0.248- 83 1.89 79 1.89 95 1.89 93 1.92 19 3.06 15 3.06 31 3.06 1 3.09
17 3.09 25 3.09 9 3.09 13 3.09 45 3.09 20 3.13 32 3.13 16 3.13
30 0.250 0.667 0.748- 92 1.89 80 1.89 96 1.89 94 1.92 28 3.06 16 3.06 32 3.06 18 3.09
26 3.09 10 3.09 2 3.09 14 3.09 46 3.09 27 3.13 15 3.13 31 3.13
31 0.375 0.750 0.002- 95 1.87 94 1.90 110 1.90 90 1.90 25 3.06 29 3.06 45 3.06 19 3.09
35 3.09 43 3.09 27 3.09 15 3.09 47 3.09 26 3.13 46 3.13 30 3.13
32 0.375 0.750 0.502- 96 1.87 93 1.90 109 1.90 89 1.90 26 3.06 30 3.06 46 3.06 44 3.09
28 3.09 20 3.09 36 3.09 16 3.09 48 3.09 25 3.13 29 3.13 45 3.13
33 0.625 0.083 0.248- 103 1.89 99 1.89 115 1.89 97 1.92 39 3.06 35 3.06 51 3.06 45 3.09
61 3.09 53 3.09 37 3.09 49 3.09 17 3.09 40 3.13 36 3.13 52 3.13
34 0.625 0.417 0.748- 104 1.89 108 1.89 124 1.89 98 1.92 40 3.06 44 3.06 60 3.06 46 3.09
54 3.09 38 3.09 62 3.09 50 3.09 18 3.09 39 3.13 43 3.13 59 3.13
35 0.500 0.000 0.002- 99 1.87 90 1.90 106 1.90 102 1.90 45 3.06 33 3.06 17 3.06 23 3.09
39 3.09 31 3.09 47 3.09 19 3.09 51 3.09 38 3.13 42 3.13 26 3.13
36 0.500 0.000 0.502- 100 1.87 97 1.90 81 1.90 109 1.90 38 3.06 26 3.06 42 3.06 40 3.09
24 3.09 32 3.09 48 3.09 20 3.09 52 3.09 45 3.13 17 3.13 33 3.13
37 0.500 0.333 0.248- 107 1.89 103 1.89 87 1.89 101 1.92 43 3.06 39 3.06 23 3.06 41 3.09
25 3.09 33 3.09 17 3.09 21 3.09 53 3.09 44 3.13 24 3.13 40 3.13
38 0.500 0.167 0.748- 100 1.89 88 1.89 104 1.89 102 1.92 36 3.06 24 3.06 40 3.06 34 3.09
18 3.09 26 3.09 42 3.09 22 3.09 54 3.09 35 3.13 39 3.13 23 3.13
39 0.625 0.250 0.002- 103 1.87 102 1.90 118 1.90 98 1.90 33 3.06 37 3.06 53 3.06 43 3.09
51 3.09 35 3.09 59 3.09 55 3.09 23 3.09 34 3.13 38 3.13 54 3.13
40 0.625 0.250 0.502- 104 1.87 97 1.90 101 1.90 117 1.90 34 3.06 38 3.06 54 3.06 52 3.09
36 3.09 44 3.09 60 3.09 56 3.09 24 3.09 33 3.13 53 3.13 37 3.13
41 0.625 0.583 0.248- 111 1.89 107 1.89 123 1.89 105 1.92 47 3.06 43 3.06 59 3.06 37 3.09
53 3.09 45 3.09 61 3.09 25 3.09 57 3.09 48 3.13 60 3.13 44 3.13
42 0.625 0.917 0.748- 112 1.89 100 1.89 116 1.89 106 1.92 48 3.06 36 3.06 52 3.06 38 3.09
46 3.09 54 3.09 62 3.09 58 3.09 26 3.09 47 3.13 35 3.13 51 3.13
43 0.500 0.500 0.002- 107 1.87 98 1.90 82 1.90 110 1.90 37 3.06 25 3.06 41 3.06 23 3.09
39 3.09 31 3.09 47 3.09 27 3.09 59 3.09 46 3.13 18 3.13 34 3.13
44 0.500 0.500 0.502- 108 1.87 105 1.90 89 1.90 101 1.90 46 3.06 34 3.06 18 3.06 24 3.09
40 3.09 32 3.09 48 3.09 28 3.09 60 3.09 37 3.13 41 3.13 25 3.13
45 0.500 0.833 0.248- 99 1.89 95 1.89 111 1.89 109 1.92 35 3.06 31 3.06 47 3.06 17 3.09
33 3.09 41 3.09 25 3.09 29 3.09 61 3.09 36 3.13 48 3.13 32 3.13
46 0.500 0.667 0.748- 108 1.89 96 1.89 112 1.89 110 1.92 44 3.06 32 3.06 48 3.06 34 3.09
42 3.09 26 3.09 18 3.09 30 3.09 62 3.09 43 3.13 31 3.13 47 3.13
47 0.625 0.750 0.002- 111 1.87 110 1.90 126 1.90 106 1.90 41 3.06 45 3.06 61 3.06 35 3.09
51 3.09 59 3.09 43 3.09 31 3.09 63 3.09 42 3.13 62 3.13 46 3.13
48 0.625 0.750 0.502- 112 1.87 109 1.90 125 1.90 105 1.90 42 3.06 46 3.06 62 3.06 60 3.09
44 3.09 36 3.09 52 3.09 32 3.09 64 3.09 41 3.13 45 3.13 61 3.13
49 0.875 0.083 0.248- 119 1.89 115 1.89 67 1.89 113 1.92 55 3.06 51 3.06 3 3.06 13 3.09
61 3.09 5 3.09 53 3.09 1 3.09 33 3.09 56 3.13 4 3.13 52 3.13
50 0.875 0.417 0.748- 120 1.89 76 1.89 124 1.89 114 1.92 56 3.06 12 3.06 60 3.06 54 3.09
6 3.09 14 3.09 62 3.09 2 3.09 34 3.09 55 3.13 11 3.13 59 3.13
51 0.750 0.000 0.002- 115 1.87 106 1.90 122 1.90 118 1.90 61 3.06 49 3.06 33 3.06 39 3.09
55 3.09 47 3.09 63 3.09 3 3.09 35 3.09 54 3.13 42 3.13 58 3.13
52 0.750 0.000 0.502- 116 1.87 113 1.90 97 1.90 125 1.90 54 3.06 42 3.06 58 3.06 56 3.09
40 3.09 48 3.09 64 3.09 36 3.09 4 3.09 61 3.13 49 3.13 33 3.13
53 0.750 0.333 0.248- 123 1.89 119 1.89 103 1.89 117 1.92 59 3.06 55 3.06 39 3.06 57 3.09
41 3.09 49 3.09 33 3.09 5 3.09 37 3.09 60 3.13 56 3.13 40 3.13
54 0.750 0.167 0.748- 116 1.89 104 1.89 120 1.89 118 1.92 52 3.06 40 3.06 56 3.06 50 3.09
34 3.09 42 3.09 58 3.09 6 3.09 38 3.09 51 3.13 39 3.13 55 3.13
55 0.875 0.250 0.002- 119 1.87 118 1.90 70 1.90 114 1.90 49 3.06 5 3.06 53 3.06 3 3.09
51 3.09 11 3.09 59 3.09 7 3.09 39 3.09 50 3.13 54 3.13 6 3.13
56 0.875 0.250 0.502- 120 1.87 113 1.90 117 1.90 69 1.90 50 3.06 6 3.06 54 3.06 52 3.09
4 3.09 12 3.09 60 3.09 8 3.09 40 3.09 49 3.13 5 3.13 53 3.13
57 0.875 0.583 0.248- 127 1.89 123 1.89 75 1.89 121 1.92 63 3.06 59 3.06 11 3.06 53 3.09
5 3.09 61 3.09 13 3.09 9 3.09 41 3.09 64 3.13 60 3.13 12 3.13
58 0.875 0.917 0.748- 128 1.89 116 1.89 68 1.89 122 1.92 64 3.06 52 3.06 4 3.06 6 3.09
54 3.09 62 3.09 14 3.09 10 3.09 42 3.09 63 3.13 51 3.13 3 3.13
59 0.750 0.500 0.002- 123 1.87 114 1.90 98 1.90 126 1.90 53 3.06 41 3.06 57 3.06 39 3.09
55 3.09 47 3.09 63 3.09 43 3.09 11 3.09 62 3.13 50 3.13 34 3.13
60 0.750 0.500 0.502- 124 1.87 121 1.90 105 1.90 117 1.90 62 3.06 50 3.06 34 3.06 40 3.09
56 3.09 48 3.09 64 3.09 44 3.09 12 3.09 53 3.13 41 3.13 57 3.13
61 0.750 0.833 0.248- 115 1.89 111 1.89 127 1.89 125 1.92 51 3.06 47 3.06 63 3.06 33 3.09
49 3.09 57 3.09 41 3.09 45 3.09 13 3.09 52 3.13 48 3.13 64 3.13
62 0.750 0.667 0.748- 124 1.89 112 1.89 128 1.89 126 1.92 60 3.06 48 3.06 64 3.06 50 3.09
58 3.09 42 3.09 34 3.09 46 3.09 14 3.09 59 3.13 63 3.13 47 3.13
63 0.875 0.750 0.002- 127 1.87 126 1.90 78 1.90 122 1.90 57 3.06 13 3.06 61 3.06 51 3.09
11 3.09 59 3.09 3 3.09 15 3.09 47 3.09 58 3.13 14 3.13 62 3.13
64 0.875 0.750 0.502- 128 1.87 125 1.90 77 1.90 121 1.90 58 3.06 14 3.06 62 3.06 60 3.09
12 3.09 52 3.09 4 3.09 16 3.09 48 3.09 57 3.13 61 3.13 13 3.13
65 0.125 0.083 0.438- 8 1.90 4 1.90 20 1.90 1 1.92
66 0.125 0.417 0.938- 11 1.90 27 1.90 7 1.90 2 1.92
67 0.000 0.000 0.187- 3 1.87 13 1.89 1 1.89 49 1.89
68 0.000 0.000 0.687- 4 1.87 6 1.89 10 1.89 58 1.89
69 0.000 0.333 0.438- 8 1.90 56 1.90 12 1.90 5 1.92
70 0.000 0.167 0.938- 7 1.90 55 1.90 3 1.90 6 1.92
71 0.125 0.250 0.187- 7 1.87 1 1.89 5 1.89 21 1.89
72 0.125 0.250 0.687- 8 1.87 2 1.89 6 1.89 22 1.89
73 0.125 0.583 0.438- 12 1.90 28 1.90 16 1.90 9 1.92
74 0.125 0.917 0.938- 3 1.90 19 1.90 15 1.90 10 1.92
75 0.000 0.500 0.187- 11 1.87 5 1.89 9 1.89 57 1.89
76 0.000 0.500 0.687- 12 1.87 14 1.89 2 1.89 50 1.89
77 0.000 0.833 0.438- 16 1.90 64 1.90 4 1.90 13 1.92
78 0.000 0.667 0.938- 15 1.90 63 1.90 11 1.90 14 1.92
79 0.125 0.750 0.187- 15 1.87 9 1.89 13 1.89 29 1.89
80 0.125 0.750 0.687- 16 1.87 10 1.89 14 1.89 30 1.89
81 0.375 0.083 0.438- 24 1.90 20 1.90 36 1.90 17 1.92
82 0.375 0.417 0.938- 27 1.90 43 1.90 23 1.90 18 1.92
83 0.250 0.000 0.187- 19 1.87 29 1.89 1 1.89 17 1.89
84 0.250 0.000 0.687- 20 1.87 22 1.89 10 1.89 26 1.89
85 0.250 0.333 0.438- 8 1.90 24 1.90 28 1.90 21 1.92
86 0.250 0.167 0.938- 7 1.90 23 1.90 19 1.90 22 1.92
87 0.375 0.250 0.187- 23 1.87 17 1.89 21 1.89 37 1.89
88 0.375 0.250 0.687- 24 1.87 18 1.89 22 1.89 38 1.89
89 0.375 0.583 0.438- 28 1.90 44 1.90 32 1.90 25 1.92
90 0.375 0.917 0.938- 19 1.90 35 1.90 31 1.90 26 1.92
91 0.250 0.500 0.187- 27 1.87 21 1.89 25 1.89 9 1.89
92 0.250 0.500 0.687- 28 1.87 30 1.89 2 1.89 18 1.89
93 0.250 0.833 0.438- 16 1.90 32 1.90 20 1.90 29 1.92
94 0.250 0.667 0.938- 15 1.90 31 1.90 27 1.90 30 1.92
95 0.375 0.750 0.187- 31 1.87 25 1.89 29 1.89 45 1.89
96 0.375 0.750 0.687- 32 1.87 26 1.89 30 1.89 46 1.89
97 0.625 0.083 0.438- 40 1.90 36 1.90 52 1.90 33 1.92
98 0.625 0.417 0.938- 43 1.90 59 1.90 39 1.90 34 1.92
99 0.500 0.000 0.187- 35 1.87 45 1.89 17 1.89 33 1.89
100 0.500 0.000 0.687- 36 1.87 38 1.89 26 1.89 42 1.89
101 0.500 0.333 0.438- 24 1.90 40 1.90 44 1.90 37 1.92
102 0.500 0.167 0.938- 23 1.90 39 1.90 35 1.90 38 1.92
103 0.625 0.250 0.187- 39 1.87 33 1.89 37 1.89 53 1.89
104 0.625 0.250 0.687- 40 1.87 34 1.89 38 1.89 54 1.89
105 0.625 0.583 0.438- 44 1.90 60 1.90 48 1.90 41 1.92
106 0.625 0.917 0.938- 35 1.90 51 1.90 47 1.90 42 1.92
107 0.500 0.500 0.187- 43 1.87 37 1.89 41 1.89 25 1.89
108 0.500 0.500 0.687- 44 1.87 46 1.89 18 1.89 34 1.89
109 0.500 0.833 0.438- 32 1.90 48 1.90 36 1.90 45 1.92
110 0.500 0.667 0.938- 31 1.90 47 1.90 43 1.90 46 1.92
111 0.625 0.750 0.187- 47 1.87 41 1.89 45 1.89 61 1.89
112 0.625 0.750 0.687- 48 1.87 42 1.89 46 1.89 62 1.89
113 0.875 0.083 0.438- 56 1.90 52 1.90 4 1.90 49 1.92
114 0.875 0.417 0.938- 11 1.90 59 1.90 55 1.90 50 1.92
115 0.750 0.000 0.187- 51 1.87 61 1.89 33 1.89 49 1.89
116 0.750 0.000 0.687- 52 1.87 54 1.89 42 1.89 58 1.89
117 0.750 0.333 0.438- 40 1.90 56 1.90 60 1.90 53 1.92
118 0.750 0.167 0.938- 39 1.90 55 1.90 51 1.90 54 1.92
119 0.875 0.250 0.187- 55 1.87 49 1.89 53 1.89 5 1.89
120 0.875 0.250 0.687- 56 1.87 50 1.89 54 1.89 6 1.89
121 0.875 0.583 0.438- 12 1.90 60 1.90 64 1.90 57 1.92
122 0.875 0.917 0.938- 3 1.90 51 1.90 63 1.90 58 1.92
123 0.750 0.500 0.187- 59 1.87 53 1.89 57 1.89 41 1.89
124 0.750 0.500 0.687- 60 1.87 62 1.89 34 1.89 50 1.89
125 0.750 0.833 0.438- 48 1.90 64 1.90 52 1.90 61 1.92
126 0.750 0.667 0.938- 47 1.90 63 1.90 59 1.90 62 1.92
127 0.875 0.750 0.187- 63 1.87 57 1.89 61 1.89 13 1.89
128 0.875 0.750 0.687- 64 1.87 58 1.89 62 1.89 14 1.89
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1335.8603
direct lattice vectors reciprocal lattice vectors
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
length of vectors
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
position of ions in fractional coordinates (direct lattice)
0.125000000 0.083333600 0.247962000
0.125000000 0.416666000 0.747962000
0.000000000 0.000000000 0.001830000
0.000000000 0.000000196 0.501826000
0.000000000 0.333334000 0.247962000
0.000000000 0.166666000 0.747962000
0.125000000 0.250000000 0.001830000
0.125000000 0.250000000 0.501826000
0.125000000 0.583334000 0.247962000
0.125000000 0.916666000 0.747962000
0.000000000 0.500000000 0.001830000
0.000000000 0.500000000 0.501826000
0.000000000 0.833334000 0.247962000
0.000000000 0.666666000 0.747962000
0.125000000 0.750000000 0.001830000
0.125000000 0.750000000 0.501826000
0.375000000 0.083333600 0.247962000
0.375000000 0.416666000 0.747962000
0.250000000 0.000000000 0.001830000
0.250000000 0.000000196 0.501826000
0.250000000 0.333334000 0.247962000
0.250000000 0.166666000 0.747962000
0.375000000 0.250000000 0.001830000
0.375000000 0.250000000 0.501826000
0.375000000 0.583334000 0.247962000
0.375000000 0.916666000 0.747962000
0.250000000 0.500000000 0.001830000
0.250000000 0.500000000 0.501826000
0.250000000 0.833334000 0.247962000
0.250000000 0.666666000 0.747962000
0.375000000 0.750000000 0.001830000
0.375000000 0.750000000 0.501826000
0.625000000 0.083333600 0.247962000
0.625000000 0.416666000 0.747962000
0.500000000 0.000000000 0.001830000
0.500000000 0.000000196 0.501826000
0.500000000 0.333334000 0.247962000
0.500000000 0.166666000 0.747962000
0.625000000 0.250000000 0.001830000
0.625000000 0.250000000 0.501826000
0.625000000 0.583334000 0.247962000
0.625000000 0.916666000 0.747962000
0.500000000 0.500000000 0.001830000
0.500000000 0.500000000 0.501826000
0.500000000 0.833334000 0.247962000
0.500000000 0.666666000 0.747962000
0.625000000 0.750000000 0.001830000
0.625000000 0.750000000 0.501826000
0.875000000 0.083333600 0.247962000
0.875000000 0.416666000 0.747962000
0.750000000 0.000000000 0.001830000
0.750000000 0.000000196 0.501826000
0.750000000 0.333334000 0.247962000
0.750000000 0.166666000 0.747962000
0.875000000 0.250000000 0.001830000
0.875000000 0.250000000 0.501826000
0.875000000 0.583334000 0.247962000
0.875000000 0.916666000 0.747962000
0.750000000 0.500000000 0.001830000
0.750000000 0.500000000 0.501826000
0.750000000 0.833334000 0.247962000
0.750000000 0.666666000 0.747962000
0.875000000 0.750000000 0.001830000
0.875000000 0.750000000 0.501826000
0.125000000 0.083333300 0.437956000
0.125000000 0.416667000 0.937956000
0.000000000 0.000000000 0.187199000
0.000000000 0.000000185 0.687199000
0.000000000 0.333333000 0.437956000
0.000000000 0.166667000 0.937956000
0.125000000 0.250000000 0.187199000
0.125000000 0.250000000 0.687199000
0.125000000 0.583333000 0.437956000
0.125000000 0.916667000 0.937956000
0.000000000 0.500000000 0.187199000
0.000000000 0.500000000 0.687199000
0.000000000 0.833333000 0.437956000
0.000000000 0.666667000 0.937956000
0.125000000 0.750000000 0.187199000
0.125000000 0.750000000 0.687199000
0.375000000 0.083333300 0.437956000
0.375000000 0.416667000 0.937956000
0.250000000 0.000000000 0.187199000
0.250000000 0.000000185 0.687199000
0.250000000 0.333333000 0.437956000
0.250000000 0.166667000 0.937956000
0.375000000 0.250000000 0.187199000
0.375000000 0.250000000 0.687199000
0.375000000 0.583333000 0.437956000
0.375000000 0.916667000 0.937956000
0.250000000 0.500000000 0.187199000
0.250000000 0.500000000 0.687199000
0.250000000 0.833333000 0.437956000
0.250000000 0.666667000 0.937956000
0.375000000 0.750000000 0.187199000
0.375000000 0.750000000 0.687199000
0.625000000 0.083333300 0.437956000
0.625000000 0.416667000 0.937956000
0.500000000 0.000000000 0.187199000
0.500000000 0.000000185 0.687199000
0.500000000 0.333333000 0.437956000
0.500000000 0.166667000 0.937956000
0.625000000 0.250000000 0.187199000
0.625000000 0.250000000 0.687199000
0.625000000 0.583333000 0.437956000
0.625000000 0.916667000 0.937956000
0.500000000 0.500000000 0.187199000
0.500000000 0.500000000 0.687199000
0.500000000 0.833333000 0.437956000
0.500000000 0.666667000 0.937956000
0.625000000 0.750000000 0.187199000
0.625000000 0.750000000 0.687199000
0.875000000 0.083333300 0.437956000
0.875000000 0.416667000 0.937956000
0.750000000 0.000000000 0.187199000
0.750000000 0.000000185 0.687199000
0.750000000 0.333333000 0.437956000
0.750000000 0.166667000 0.937956000
0.875000000 0.250000000 0.187199000
0.875000000 0.250000000 0.687199000
0.875000000 0.583333000 0.437956000
0.875000000 0.916667000 0.937956000
0.750000000 0.500000000 0.187199000
0.750000000 0.500000000 0.687199000
0.750000000 0.833333000 0.437956000
0.750000000 0.666667000 0.937956000
0.875000000 0.750000000 0.187199000
0.875000000 0.750000000 0.687199000
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
----------------------------------------------------------------------------------------
KPOINTS: some comment make VASP happy
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.026985746 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.031160511 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.032971308 0.000000000 0.000000000 0.333333333
Length of vectors
0.026985746 0.031160511 0.032971308
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 14 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
0.000000 0.000000 0.333333 2.000000
0.333333 0.000000 0.333333 2.000000
-0.333333 0.000000 0.333333 2.000000
0.000000 0.333333 0.333333 2.000000
0.000000 -0.333333 0.333333 2.000000
0.333333 0.333333 0.333333 2.000000
-0.333333 -0.333333 0.333333 2.000000
-0.333333 0.333333 -0.333333 2.000000
0.333333 -0.333333 -0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.026986 0.000000 0.000000 2.000000
0.000000 0.031161 0.000000 2.000000
0.026986 0.031161 0.000000 2.000000
-0.026986 0.031161 0.000000 2.000000
0.000000 0.000000 0.032971 2.000000
0.026986 0.000000 0.032971 2.000000
-0.026986 0.000000 0.032971 2.000000
0.000000 0.031161 0.032971 2.000000
0.000000 -0.031161 0.032971 2.000000
0.026986 0.031161 0.032971 2.000000
-0.026986 -0.031161 0.032971 2.000000
-0.026986 0.031161 -0.032971 2.000000
0.026986 -0.031161 -0.032971 2.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 27 k-points in 1st BZ
the following 27 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.03703704 1 t-inv F
0.333333 0.000000 0.000000 0.03703704 2 t-inv F
0.000000 0.333333 0.000000 0.03703704 3 t-inv F
0.333333 0.333333 0.000000 0.03703704 4 t-inv F
-0.333333 0.333333 0.000000 0.03703704 5 t-inv F
0.000000 0.000000 0.333333 0.03703704 6 t-inv F
0.333333 0.000000 0.333333 0.03703704 7 t-inv F
-0.333333 0.000000 0.333333 0.03703704 8 t-inv F
0.000000 0.333333 0.333333 0.03703704 9 t-inv F
0.000000 -0.333333 0.333333 0.03703704 10 t-inv F
0.333333 0.333333 0.333333 0.03703704 11 t-inv F
-0.333333 -0.333333 0.333333 0.03703704 12 t-inv F
-0.333333 0.333333 -0.333333 0.03703704 13 t-inv F
0.333333 -0.333333 -0.333333 0.03703704 14 t-inv F
-0.333333 -0.000000 -0.000000 0.03703704 2 t-inv T
-0.000000 -0.333333 -0.000000 0.03703704 3 t-inv T
-0.333333 -0.333333 -0.000000 0.03703704 4 t-inv T
0.333333 -0.333333 -0.000000 0.03703704 5 t-inv T
-0.000000 -0.000000 -0.333333 0.03703704 6 t-inv T
-0.333333 -0.000000 -0.333333 0.03703704 7 t-inv T
0.333333 -0.000000 -0.333333 0.03703704 8 t-inv T
-0.000000 -0.333333 -0.333333 0.03703704 9 t-inv T
-0.000000 0.333333 -0.333333 0.03703704 10 t-inv T
-0.333333 -0.333333 -0.333333 0.03703704 11 t-inv T
0.333333 0.333333 -0.333333 0.03703704 12 t-inv T
0.333333 -0.333333 0.333333 0.03703704 13 t-inv T
-0.333333 0.333333 0.333333 0.03703704 14 t-inv T
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 321
number of dos NEDOS = 301 number of ions NIONS = 128
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 411600
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 10500
dimension x,y,z NGX = 84 NGY = 70 NGZ = 70
dimension x,y,z NGXF= 168 NGYF= 140 NGZF= 140
support grid NGXF= 168 NGYF= 140 NGZF= 140
ions per type = 64 64
NGX,Y,Z is equivalent to a cutoff of 11.31, 10.88, 11.51 a.u.
NGXF,Y,Z is equivalent to a cutoff of 22.61, 21.76, 23.02 a.u.
SYSTEM = unknown system
POSCAR = some random comment to make VASP happy
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 0 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 20.14 17.44 16.49*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-08 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000
Ionic relaxation
EDIFFG = 0.1E-07 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.349E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 12.01
Ionic Valenz
ZVAL = 4.00 4.00
Atomic Wigner-Seitz radii
RWIGS = -1.00 -1.00
virtual crystal weights
VCA = 1.00 1.00
NELECT = 512.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 0; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.78E-12 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 10.44 70.43
Fermi-wavevector in a.u.,A,eV,Ry = 1.189171 2.247208 19.240389 1.414129
Thomas-Fermi vector in A = 2.325285
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= T determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 65
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1335.86
direct lattice vectors reciprocal lattice vectors
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
length of vectors
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
old parameters found on file WAVECAR:
energy-cutoff : 400.00
volume of cell : 1325.19
direct lattice vectors reciprocal lattice vectors
12.319600105 0.000000000 0.000000000 0.081171466 0.000000000 0.000000000
0.000000000 10.669086456 0.000000000 0.000000000 0.093728737 0.000000000
0.000000000 0.000000000 10.082200050 0.000000000 0.000000000 0.099184701
length of vectors
k-points in units of 2pi/SCALE and weight: some comment make VASP happy
0.00000000 0.00000000 0.00000000 0.037
0.02698575 0.00000000 0.00000000 0.074
0.00000000 0.03116051 0.00000000 0.074
0.02698575 0.03116051 0.00000000 0.074
-0.02698575 0.03116051 0.00000000 0.074
0.00000000 0.00000000 0.03297131 0.074
0.02698575 0.00000000 0.03297131 0.074
-0.02698575 0.00000000 0.03297131 0.074
0.00000000 0.03116051 0.03297131 0.074
0.00000000 -0.03116051 0.03297131 0.074
0.02698575 0.03116051 0.03297131 0.074
-0.02698575 -0.03116051 0.03297131 0.074
-0.02698575 0.03116051 -0.03297131 0.074
0.02698575 -0.03116051 -0.03297131 0.074
k-points in reciprocal lattice and weights: some comment make VASP happy
0.00000000 0.00000000 0.00000000 0.037
0.33333333 0.00000000 0.00000000 0.074
0.00000000 0.33333333 0.00000000 0.074
0.33333333 0.33333333 0.00000000 0.074
-0.33333333 0.33333333 0.00000000 0.074
0.00000000 0.00000000 0.33333333 0.074
0.33333333 0.00000000 0.33333333 0.074
-0.33333333 0.00000000 0.33333333 0.074
0.00000000 0.33333333 0.33333333 0.074
0.00000000 -0.33333333 0.33333333 0.074
0.33333333 0.33333333 0.33333333 0.074
-0.33333333 -0.33333333 0.33333333 0.074
-0.33333333 0.33333333 -0.33333333 0.074
0.33333333 -0.33333333 -0.33333333 0.074
position of ions in fractional coordinates (direct lattice)
0.12500000 0.08333360 0.24796200
0.12500000 0.41666600 0.74796200
0.00000000 0.00000000 0.00183000
0.00000000 0.00000020 0.50182600
0.00000000 0.33333400 0.24796200
0.00000000 0.16666600 0.74796200
0.12500000 0.25000000 0.00183000
0.12500000 0.25000000 0.50182600
0.12500000 0.58333400 0.24796200
0.12500000 0.91666600 0.74796200
0.00000000 0.50000000 0.00183000
0.00000000 0.50000000 0.50182600
0.00000000 0.83333400 0.24796200
0.00000000 0.66666600 0.74796200
0.12500000 0.75000000 0.00183000
0.12500000 0.75000000 0.50182600
0.37500000 0.08333360 0.24796200
0.37500000 0.41666600 0.74796200
0.25000000 0.00000000 0.00183000
0.25000000 0.00000020 0.50182600
0.25000000 0.33333400 0.24796200
0.25000000 0.16666600 0.74796200
0.37500000 0.25000000 0.00183000
0.37500000 0.25000000 0.50182600
0.37500000 0.58333400 0.24796200
0.37500000 0.91666600 0.74796200
0.25000000 0.50000000 0.00183000
0.25000000 0.50000000 0.50182600
0.25000000 0.83333400 0.24796200
0.25000000 0.66666600 0.74796200
0.37500000 0.75000000 0.00183000
0.37500000 0.75000000 0.50182600
0.62500000 0.08333360 0.24796200
0.62500000 0.41666600 0.74796200
0.50000000 0.00000000 0.00183000
0.50000000 0.00000020 0.50182600
0.50000000 0.33333400 0.24796200
0.50000000 0.16666600 0.74796200
0.62500000 0.25000000 0.00183000
0.62500000 0.25000000 0.50182600
0.62500000 0.58333400 0.24796200
0.62500000 0.91666600 0.74796200
0.50000000 0.50000000 0.00183000
0.50000000 0.50000000 0.50182600
0.50000000 0.83333400 0.24796200
0.50000000 0.66666600 0.74796200
0.62500000 0.75000000 0.00183000
0.62500000 0.75000000 0.50182600
0.87500000 0.08333360 0.24796200
0.87500000 0.41666600 0.74796200
0.75000000 0.00000000 0.00183000
0.75000000 0.00000020 0.50182600
0.75000000 0.33333400 0.24796200
0.75000000 0.16666600 0.74796200
0.87500000 0.25000000 0.00183000
0.87500000 0.25000000 0.50182600
0.87500000 0.58333400 0.24796200
0.87500000 0.91666600 0.74796200
0.75000000 0.50000000 0.00183000
0.75000000 0.50000000 0.50182600
0.75000000 0.83333400 0.24796200
0.75000000 0.66666600 0.74796200
0.87500000 0.75000000 0.00183000
0.87500000 0.75000000 0.50182600
0.12500000 0.08333330 0.43795600
0.12500000 0.41666700 0.93795600
0.00000000 0.00000000 0.18719900
0.00000000 0.00000018 0.68719900
0.00000000 0.33333300 0.43795600
0.00000000 0.16666700 0.93795600
0.12500000 0.25000000 0.18719900
0.12500000 0.25000000 0.68719900
0.12500000 0.58333300 0.43795600
0.12500000 0.91666700 0.93795600
0.00000000 0.50000000 0.18719900
0.00000000 0.50000000 0.68719900
0.00000000 0.83333300 0.43795600
0.00000000 0.66666700 0.93795600
0.12500000 0.75000000 0.18719900
0.12500000 0.75000000 0.68719900
0.37500000 0.08333330 0.43795600
0.37500000 0.41666700 0.93795600
0.25000000 0.00000000 0.18719900
0.25000000 0.00000018 0.68719900
0.25000000 0.33333300 0.43795600
0.25000000 0.16666700 0.93795600
0.37500000 0.25000000 0.18719900
0.37500000 0.25000000 0.68719900
0.37500000 0.58333300 0.43795600
0.37500000 0.91666700 0.93795600
0.25000000 0.50000000 0.18719900
0.25000000 0.50000000 0.68719900
0.25000000 0.83333300 0.43795600
0.25000000 0.66666700 0.93795600
0.37500000 0.75000000 0.18719900
0.37500000 0.75000000 0.68719900
0.62500000 0.08333330 0.43795600
0.62500000 0.41666700 0.93795600
0.50000000 0.00000000 0.18719900
0.50000000 0.00000018 0.68719900
0.50000000 0.33333300 0.43795600
0.50000000 0.16666700 0.93795600
0.62500000 0.25000000 0.18719900
0.62500000 0.25000000 0.68719900
0.62500000 0.58333300 0.43795600
0.62500000 0.91666700 0.93795600
0.50000000 0.50000000 0.18719900
0.50000000 0.50000000 0.68719900
0.50000000 0.83333300 0.43795600
0.50000000 0.66666700 0.93795600
0.62500000 0.75000000 0.18719900
0.62500000 0.75000000 0.68719900
0.87500000 0.08333330 0.43795600
0.87500000 0.41666700 0.93795600
0.75000000 0.00000000 0.18719900
0.75000000 0.00000018 0.68719900
0.75000000 0.33333300 0.43795600
0.75000000 0.16666700 0.93795600
0.87500000 0.25000000 0.18719900
0.87500000 0.25000000 0.68719900
0.87500000 0.58333300 0.43795600
0.87500000 0.91666700 0.93795600
0.75000000 0.50000000 0.18719900
0.75000000 0.50000000 0.68719900
0.75000000 0.83333300 0.43795600
0.75000000 0.66666700 0.93795600
0.87500000 0.75000000 0.18719900
0.87500000 0.75000000 0.68719900
position of ions in cartesian coordinates (Angst):
1.54402500 0.89144452 2.50684623
1.54402500 4.45720120 7.56174623
0.00000000 0.00000000 0.01850093
0.00000000 0.00000210 5.07336049
0.00000000 3.56577380 2.50684623
0.00000000 1.78287620 7.56174623
1.54402500 2.67432500 0.01850093
1.54402500 2.67432500 5.07336049
1.54402500 6.24009880 2.50684623
1.54402500 9.80585120 7.56174623
0.00000000 5.34865000 0.01850093
0.00000000 5.34865000 5.07336049
0.00000000 8.91442380 2.50684623
0.00000000 7.13152620 7.56174623
1.54402500 8.02297500 0.01850093
1.54402500 8.02297500 5.07336049
4.63207500 0.89144452 2.50684623
4.63207500 4.45720120 7.56174623
3.08805000 0.00000000 0.01850093
3.08805000 0.00000210 5.07336049
3.08805000 3.56577380 2.50684623
3.08805000 1.78287620 7.56174623
4.63207500 2.67432500 0.01850093
4.63207500 2.67432500 5.07336049
4.63207500 6.24009880 2.50684623
4.63207500 9.80585120 7.56174623
3.08805000 5.34865000 0.01850093
3.08805000 5.34865000 5.07336049
3.08805000 8.91442380 2.50684623
3.08805000 7.13152620 7.56174623
4.63207500 8.02297500 0.01850093
4.63207500 8.02297500 5.07336049
7.72012500 0.89144452 2.50684623
7.72012500 4.45720120 7.56174623
6.17610000 0.00000000 0.01850093
6.17610000 0.00000210 5.07336049
6.17610000 3.56577380 2.50684623
6.17610000 1.78287620 7.56174623
7.72012500 2.67432500 0.01850093
7.72012500 2.67432500 5.07336049
7.72012500 6.24009880 2.50684623
7.72012500 9.80585120 7.56174623
6.17610000 5.34865000 0.01850093
6.17610000 5.34865000 5.07336049
6.17610000 8.91442380 2.50684623
6.17610000 7.13152620 7.56174623
7.72012500 8.02297500 0.01850093
7.72012500 8.02297500 5.07336049
10.80817500 0.89144452 2.50684623
10.80817500 4.45720120 7.56174623
9.26415000 0.00000000 0.01850093
9.26415000 0.00000210 5.07336049
9.26415000 3.56577380 2.50684623
9.26415000 1.78287620 7.56174623
10.80817500 2.67432500 0.01850093
10.80817500 2.67432500 5.07336049
10.80817500 6.24009880 2.50684623
10.80817500 9.80585120 7.56174623
9.26415000 5.34865000 0.01850093
9.26415000 5.34865000 5.07336049
9.26415000 8.91442380 2.50684623
9.26415000 7.13152620 7.56174623
10.80817500 8.02297500 0.01850093
10.80817500 8.02297500 5.07336049
1.54402500 0.89144131 4.42764757
1.54402500 4.45721190 9.48254757
0.00000000 0.00000000 1.89254445
0.00000000 0.00000197 6.94744445
0.00000000 3.56576310 4.42764757
0.00000000 1.78288690 9.48254757
1.54402500 2.67432500 1.89254445
1.54402500 2.67432500 6.94744445
1.54402500 6.24008810 4.42764757
1.54402500 9.80586190 9.48254757
0.00000000 5.34865000 1.89254445
0.00000000 5.34865000 6.94744445
0.00000000 8.91441310 4.42764757
0.00000000 7.13153690 9.48254757
1.54402500 8.02297500 1.89254445
1.54402500 8.02297500 6.94744445
4.63207500 0.89144131 4.42764757
4.63207500 4.45721190 9.48254757
3.08805000 0.00000000 1.89254445
3.08805000 0.00000197 6.94744445
3.08805000 3.56576310 4.42764757
3.08805000 1.78288690 9.48254757
4.63207500 2.67432500 1.89254445
4.63207500 2.67432500 6.94744445
4.63207500 6.24008810 4.42764757
4.63207500 9.80586190 9.48254757
3.08805000 5.34865000 1.89254445
3.08805000 5.34865000 6.94744445
3.08805000 8.91441310 4.42764757
3.08805000 7.13153690 9.48254757
4.63207500 8.02297500 1.89254445
4.63207500 8.02297500 6.94744445
7.72012500 0.89144131 4.42764757
7.72012500 4.45721190 9.48254757
6.17610000 0.00000000 1.89254445
6.17610000 0.00000197 6.94744445
6.17610000 3.56576310 4.42764757
6.17610000 1.78288690 9.48254757
7.72012500 2.67432500 1.89254445
7.72012500 2.67432500 6.94744445
7.72012500 6.24008810 4.42764757
7.72012500 9.80586190 9.48254757
6.17610000 5.34865000 1.89254445
6.17610000 5.34865000 6.94744445
6.17610000 8.91441310 4.42764757
6.17610000 7.13153690 9.48254757
7.72012500 8.02297500 1.89254445
7.72012500 8.02297500 6.94744445
10.80817500 0.89144131 4.42764757
10.80817500 4.45721190 9.48254757
9.26415000 0.00000000 1.89254445
9.26415000 0.00000197 6.94744445
9.26415000 3.56576310 4.42764757
9.26415000 1.78288690 9.48254757
10.80817500 2.67432500 1.89254445
10.80817500 2.67432500 6.94744445
10.80817500 6.24008810 4.42764757
10.80817500 9.80586190 9.48254757
9.26415000 5.34865000 1.89254445
9.26415000 5.34865000 6.94744445
9.26415000 8.91441310 4.42764757
9.26415000 7.13153690 9.48254757
10.80817500 8.02297500 1.89254445
10.80817500 8.02297500 6.94744445
--------------------------------------------------------------------------------------------------------
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 1.1210: real time 1.2760
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 9978 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
First call to EWALD: gamma= 0.161
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0752: real time 0.0752
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0852: real time 0.0856
SETDIJ: cpu time 0.0830: real time 0.0832
EDDAV: cpu time 18.9015: real time 18.9583
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.8642: real time 0.8647
MIXING: cpu time 0.0510: real time 0.0512
--------------------------------------------
LOOP: cpu time 19.9904: real time 20.0484
eigenvalue-minimisations : 10679
total energy-change (2. order) :-0.9539140E+03 (-0.1145639E+03)
number of electron 512.0000022 magnetization
augmentation part -8.1039547 magnetization
Broyden mixing:
rms(total) = 0.16960E+01 rms(broyden)= 0.16960E+01
rms(prec ) = 0.18398E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.12171532
-Hartree energ DENC = -2059.25682459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.07827937
PAW double counting = 82924.44508413 -81845.90630803
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1103.30771083
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.91397606 eV
energy without entropy = -953.91397606 energy(sigma->0) = -953.91397606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
POTLOK: cpu time 0.0489: real time 0.0488
SETDIJ: cpu time 0.0806: real time 0.0807
EDDAV: cpu time 18.4345: real time 18.4942
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.8273: real time 0.8281
MIXING: cpu time 0.0667: real time 0.0667
--------------------------------------------
LOOP: cpu time 19.4634: real time 19.5240
eigenvalue-minimisations : 10687
total energy-change (2. order) :-0.9937939E+01 (-0.1322663E+02)
number of electron 512.0000024 magnetization
augmentation part -7.8016094 magnetization
Broyden mixing:
rms(total) = 0.13113E+01 rms(broyden)= 0.13113E+01
rms(prec ) = 0.13391E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0792
1.0792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.12171532
-Hartree energ DENC = -2038.82821417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.62443326
PAW double counting = 79372.67503522 -78293.96659720
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1074.22534546
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.85191521 eV
energy without entropy = -963.85191521 energy(sigma->0) = -963.85191521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
POTLOK: cpu time 0.0575: real time 0.0575
SETDIJ: cpu time 0.0819: real time 0.0821
EDDAV: cpu time 18.7566: real time 18.8125
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.8286: real time 0.8324
MIXING: cpu time 0.0571: real time 0.0573
--------------------------------------------
LOOP: cpu time 19.7872: real time 19.8474
eigenvalue-minimisations : 10903
total energy-change (2. order) : 0.6341465E-01 (-0.5041954E+00)
number of electron 512.0000023 magnetization
augmentation part -7.8499609 magnetization
Broyden mixing:
rms(total) = 0.79251E+00 rms(broyden)= 0.79251E+00
rms(prec ) = 0.79510E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7811
0.9465 2.6157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.12171532
-Hartree energ DENC = -2052.78440784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.64194489
PAW double counting = 73592.13672520 -72513.66697036
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1087.46612533
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.78850056 eV
energy without entropy = -963.78850056 energy(sigma->0) = -963.78850056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
POTLOK: cpu time 0.0627: real time 0.0628
SETDIJ: cpu time 0.0820: real time 0.0820
EDDAV: cpu time 18.4252: real time 18.4837
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.8058: real time 0.8068
MIXING: cpu time 0.0623: real time 0.0623
--------------------------------------------
LOOP: cpu time 19.4435: real time 19.5031
eigenvalue-minimisations : 10623
total energy-change (2. order) :-0.1921962E-01 (-0.6437559E-01)
number of electron 512.0000023 magnetization
augmentation part -7.9208743 magnetization
Broyden mixing:
rms(total) = 0.12844E+00 rms(broyden)= 0.12842E+00
rms(prec ) = 0.13647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5336
2.5380 1.0314 1.0314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.12171532
-Hartree energ DENC = -2063.20178022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.41375586
PAW double counting = 66842.56061013 -65764.37642523
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1097.37803704
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.80772018 eV
energy without entropy = -963.80772018 energy(sigma->0) = -963.80772018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
POTLOK: cpu time 0.0580: real time 0.0581
SETDIJ: cpu time 0.0810: real time 0.0810
EDDAV: cpu time 18.2291: real time 18.2846
DOS: cpu time 0.0056: real time 0.0056
CHARGE: cpu time 0.8399: real time 0.8410
MIXING: cpu time 0.0666: real time 0.0667
--------------------------------------------
LOOP: cpu time 19.2802: real time 19.3370
eigenvalue-minimisations : 10448
total energy-change (2. order) : 0.9123715E-02 (-0.6169523E-02)
number of electron 512.0000023 magnetization
augmentation part -7.8916238 magnetization
Broyden mixing:
rms(total) = 0.55340E-01 rms(broyden)= 0.55338E-01
rms(prec ) = 0.58323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5182
2.6499 0.8845 1.2693 1.2693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.12171532
-Hartree energ DENC = -2059.35001212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11894004
PAW double counting = 65993.58632057 -64915.41097456
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1093.83904738
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.79859647 eV
energy without entropy = -963.79859647 energy(sigma->0) = -963.79859647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0738: real time 0.0740
SETDIJ: cpu time 0.0819: real time 0.0820
EDDAV: cpu time 18.3236: real time 18.3859
DOS: cpu time 0.0056: real time 0.0056
CHARGE: cpu time 0.8341: real time 0.8354
MIXING: cpu time 0.0633: real time 0.0633
--------------------------------------------
LOOP: cpu time 19.3822: real time 19.4462
eigenvalue-minimisations : 10520
total energy-change (2. order) : 0.1014011E-02 (-0.1321029E-02)
number of electron 512.0000023 magnetization
augmentation part -7.8818525 magnetization
Broyden mixing:
rms(total) = 0.21755E-01 rms(broyden)= 0.21752E-01
rms(prec ) = 0.22549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4975
2.6207 0.9520 0.9520 1.4815 1.4815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.12171532
-Hartree energ DENC = -2058.72227628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.06868197
PAW double counting = 65870.84211516 -64792.65809964
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1093.25391412
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.79758246 eV
energy without entropy = -963.79758246 energy(sigma->0) = -963.79758246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0677: real time 0.0678
SETDIJ: cpu time 0.0814: real time 0.0816
EDDAV: cpu time 18.9324: real time 18.9933
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.8197: real time 0.8210
MIXING: cpu time 0.0727: real time 0.0729
--------------------------------------------
LOOP: cpu time 19.9793: real time 20.0422
eigenvalue-minimisations : 11015
total energy-change (2. order) : 0.3531840E-04 (-0.1967717E-03)
number of electron 512.0000023 magnetization
augmentation part -7.8869995 magnetization
Broyden mixing:
rms(total) = 0.87083E-02 rms(broyden)= 0.87080E-02
rms(prec ) = 0.95481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4875
2.5005 2.1454 0.9170 1.0115 1.1753 1.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.12171532
-Hartree energ DENC = -2059.33845405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11506360
PAW double counting = 65920.18945775 -64842.00014106
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1093.81844439
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.79754714 eV
energy without entropy = -963.79754714 energy(sigma->0) = -963.79754714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0588: real time 0.0590
SETDIJ: cpu time 0.0786: real time 0.0787
EDDAV: cpu time 18.1640: real time 18.2222
DOS: cpu time 0.0056: real time 0.0056
CHARGE: cpu time 0.8259: real time 0.8271
MIXING: cpu time 0.0861: real time 0.0862
--------------------------------------------
LOOP: cpu time 19.2190: real time 19.2788
eigenvalue-minimisations : 10424
total energy-change (2. order) : 0.7349595E-04 (-0.3144789E-04)
number of electron 512.0000023 magnetization
augmentation part -7.8855142 magnetization
Broyden mixing:
rms(total) = 0.32735E-02 rms(broyden)= 0.32735E-02
rms(prec ) = 0.35325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4774
2.6485 2.3608 1.2001 1.2001 1.0815 0.9255 0.9255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.12171532
-Hartree energ DENC = -2059.06101538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09416686
PAW double counting = 65942.77569629 -64864.58175440
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1093.55735076
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.79747364 eV
energy without entropy = -963.79747364 energy(sigma->0) = -963.79747364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0629: real time 0.0631
SETDIJ: cpu time 0.0824: real time 0.0825
EDDAV: cpu time 18.5983: real time 18.6582
DOS: cpu time 0.0055: real time 0.0056
CHARGE: cpu time 0.8386: real time 0.8396
MIXING: cpu time 0.0484: real time 0.0485
--------------------------------------------
LOOP: cpu time 19.6361: real time 19.6975
eigenvalue-minimisations : 10648
total energy-change (2. order) :-0.2570891E-05 (-0.1293007E-04)
number of electron 512.0000023 magnetization
augmentation part -7.8849307 magnetization
Broyden mixing:
rms(total) = 0.10126E-02 rms(broyden)= 0.10120E-02
rms(prec ) = 0.10735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5138
2.5893 2.2054 2.2054 1.1017 1.1017 1.0906 0.9082 0.9082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.12171532
-Hartree energ DENC = -2059.04529477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09279966
PAW double counting = 65933.67160670 -64855.47718848
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1093.54251846
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.79747621 eV
energy without entropy = -963.79747621 energy(sigma->0) = -963.79747621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0655: real time 0.0656
SETDIJ: cpu time 0.0819: real time 0.0819
EDDAV: cpu time 18.1432: real time 18.1942
DOS: cpu time 0.0054: real time 0.0055
CHARGE: cpu time 0.8169: real time 0.8176
MIXING: cpu time 0.0593: real time 0.0595
--------------------------------------------
LOOP: cpu time 19.1722: real time 19.2244
eigenvalue-minimisations : 10487
total energy-change (2. order) : 0.1251012E-05 (-0.5691240E-06)
number of electron 512.0000023 magnetization
augmentation part -7.8851026 magnetization
Broyden mixing:
rms(total) = 0.34170E-03 rms(broyden)= 0.34159E-03
rms(prec ) = 0.37037E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5331
3.0162 2.5304 1.9968 1.2810 0.9804 0.9608 0.9608 1.0357 1.0357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.12171532
-Hartree energ DENC = -2059.07112540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09474477
PAW double counting = 65937.05786419 -64858.86351786
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1093.56647712
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.79747496 eV
energy without entropy = -963.79747496 energy(sigma->0) = -963.79747496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0626: real time 0.0627
SETDIJ: cpu time 0.0794: real time 0.0795
EDDAV: cpu time 18.2823: real time 18.3275
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.8355: real time 0.8361
MIXING: cpu time 0.0674: real time 0.0674
--------------------------------------------
LOOP: cpu time 19.3327: real time 19.3785
eigenvalue-minimisations : 10496
total energy-change (2. order) :-0.4977983E-07 (-0.6339892E-07)
number of electron 512.0000023 magnetization
augmentation part -7.8850582 magnetization
Broyden mixing:
rms(total) = 0.28039E-03 rms(broyden)= 0.28038E-03
rms(prec ) = 0.31114E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4908
2.6661 2.6661 2.0791 1.1258 1.1258 1.2972 0.9117 0.9117 1.0624 1.0624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.12171532
-Hartree energ DENC = -2059.06478390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09424225
PAW double counting = 65936.48915946 -64858.29469323
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1093.56051819
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.79747501 eV
energy without entropy = -963.79747501 energy(sigma->0) = -963.79747501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0662: real time 0.0664
SETDIJ: cpu time 0.0822: real time 0.0824
EDDAV: cpu time 18.1524: real time 18.2017
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.8277: real time 0.8288
MIXING: cpu time 0.0641: real time 0.0642
--------------------------------------------
LOOP: cpu time 19.1981: real time 19.2490
eigenvalue-minimisations : 10335
total energy-change (2. order) : 0.1619255E-06 (-0.3548729E-07)
number of electron 512.0000023 magnetization
augmentation part -7.8850772 magnetization
Broyden mixing:
rms(total) = 0.94932E-04 rms(broyden)= 0.94919E-04
rms(prec ) = 0.99523E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
2.8170 2.5310 1.8802 1.8802 1.1109 1.1109 1.1542 0.9707 0.9707 0.8681
0.8681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.12171532
-Hartree energ DENC = -2059.06801831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09448919
PAW double counting = 65936.86723994 -64858.67281564
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1093.56354774
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.79747485 eV
energy without entropy = -963.79747485 energy(sigma->0) = -963.79747485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0622: real time 0.0623
SETDIJ: cpu time 0.0824: real time 0.0826
EDDAV: cpu time 18.4336: real time 18.4858
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.8070: real time 0.8082
MIXING: cpu time 0.0706: real time 0.0707
--------------------------------------------
LOOP: cpu time 19.4612: real time 19.5152
eigenvalue-minimisations : 10687
total energy-change (2. order) : 0.3296873E-07 (-0.4859019E-08)
number of electron 512.0000023 magnetization
augmentation part -7.8850877 magnetization
Broyden mixing:
rms(total) = 0.42232E-04 rms(broyden)= 0.42220E-04
rms(prec ) = 0.44601E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4866
2.8011 2.3914 2.2381 2.2381 1.1158 1.1158 1.1729 1.0666 1.0666 0.9185
0.9185 0.7962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.12171532
-Hartree energ DENC = -2059.06947501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09460170
PAW double counting = 65936.82845798 -64858.63403007
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1093.56488837
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.79747482 eV
energy without entropy = -963.79747482 energy(sigma->0) = -963.79747482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.0634: real time 0.0636
SETDIJ: cpu time 0.0804: real time 0.0805
EDDAV: cpu time 17.5531: real time 17.6063
DOS: cpu time 0.0057: real time 0.0057
CHARGE: cpu time 0.8382: real time 0.8397
MIXING: cpu time 0.0782: real time 0.0784
--------------------------------------------
LOOP: cpu time 18.6190: real time 18.6741
eigenvalue-minimisations : 9903
total energy-change (2. order) : 0.4005915E-07 (-0.9264999E-09)
number of electron 512.0000023 magnetization
augmentation part -7.8850985 magnetization
Broyden mixing:
rms(total) = 0.17883E-04 rms(broyden)= 0.17879E-04
rms(prec ) = 0.18636E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5187
2.6612 2.6612 2.3349 2.3349 1.4517 1.4517 1.0887 1.0887 1.0136 1.0136
0.9173 0.8630 0.8630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.12171532
-Hartree energ DENC = -2059.07081786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09470535
PAW double counting = 65936.90239904 -64858.70797069
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1093.56612717
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.79747478 eV
energy without entropy = -963.79747478 energy(sigma->0) = -963.79747478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.0654: real time 0.0656
SETDIJ: cpu time 0.0822: real time 0.0822
EDDAV: cpu time 13.5171: real time 13.5596
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.8526: real time 0.8540
MIXING: cpu time 0.1064: real time 0.1064
--------------------------------------------
LOOP: cpu time 14.6292: real time 14.6733
eigenvalue-minimisations : 6767
total energy-change (2. order) :-0.9436008E-08 (-0.2137904E-09)
number of electron 512.0000023 magnetization
augmentation part -7.8850951 magnetization
Broyden mixing:
rms(total) = 0.40439E-05 rms(broyden)= 0.40429E-05
rms(prec ) = 0.52948E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5226
2.9921 2.6603 2.4313 2.1778 1.8017 1.0911 1.0911 1.2228 1.1308 1.1308
0.9814 0.8947 0.8947 0.8162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.12171532
-Hartree energ DENC = -2059.07006790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09465057
PAW double counting = 65936.95270643 -64858.75827392
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1093.56542782
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.79747479 eV
energy without entropy = -963.79747479 energy(sigma->0) = -963.79747479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.0607: real time 0.0609
SETDIJ: cpu time 0.0801: real time 0.0803
EDDAV: cpu time 12.1828: real time 12.2230
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7936: real time 0.7944
MIXING: cpu time 0.0967: real time 0.0968
--------------------------------------------
LOOP: cpu time 13.2193: real time 13.2608
eigenvalue-minimisations : 5743
total energy-change (2. order) : 0.5660240E-08 (-0.4476704E-10)
number of electron 512.0000023 magnetization
augmentation part -7.8850950 magnetization
Broyden mixing:
rms(total) = 0.36049E-05 rms(broyden)= 0.36049E-05
rms(prec ) = 0.41878E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4870
2.8362 2.8362 2.4753 2.1325 1.9215 1.2371 1.2371 1.0855 1.0855 1.1629
1.0011 0.9041 0.9041 0.7431 0.7431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.12171532
-Hartree energ DENC = -2059.07035038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09467195
PAW double counting = 65936.94465607 -64858.75022457
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1093.56568993
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.79747478 eV
energy without entropy = -963.79747478 energy(sigma->0) = -963.79747478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.0702: real time 0.0702
SETDIJ: cpu time 0.0808: real time 0.0810
EDDAV: cpu time 11.8538: real time 11.8843
DOS: cpu time 0.0056: real time 0.0056
CHARGE: cpu time 0.8153: real time 0.8161
MIXING: cpu time 0.0675: real time 0.0678
--------------------------------------------
LOOP: cpu time 12.8932: real time 12.9249
eigenvalue-minimisations : 5678
total energy-change (2. order) : 0.1552280E-08 (-0.1717504E-10)
number of electron 512.0000023 magnetization
augmentation part -7.8850956 magnetization
Broyden mixing:
rms(total) = 0.31117E-05 rms(broyden)= 0.31116E-05
rms(prec ) = 0.32647E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4315
2.8344 2.8344 2.4509 2.2119 1.8452 1.2294 1.2294 1.0895 1.0895 1.1860
1.0042 0.9005 0.9005 0.7831 0.6571 0.6571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.12171532
-Hartree energ DENC = -2059.07046391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09468049
PAW double counting = 65936.94564789 -64858.75121674
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1093.56579527
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.79747478 eV
energy without entropy = -963.79747478 energy(sigma->0) = -963.79747478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.0676: real time 0.0677
SETDIJ: cpu time 0.0805: real time 0.0806
EDDAV: cpu time 11.9485: real time 11.9772
DOS: cpu time 0.0057: real time 0.0057
--------------------------------------------
LOOP: cpu time 12.1022: real time 12.1312
eigenvalue-minimisations : 5644
total energy-change (2. order) : 0.1964509E-09 (-0.7454020E-11)
number of electron 512.0000023 magnetization
augmentation part -7.8850956 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.12171532
-Hartree energ DENC = -2059.07046362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09468043
PAW double counting = 65936.94516435 -64858.75073319
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1093.56579504
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.79747478 eV
energy without entropy = -963.79747478 energy(sigma->0) = -963.79747478
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991
(the norm of the test charge is 1.0000)
1 -80.5913 2 -80.5911 3 -80.4016 4 -80.4017 5 -80.5913
6 -80.5911 7 -80.4015 8 -80.4017 9 -80.5913 10 -80.5911
11 -80.4015 12 -80.4017 13 -80.5913 14 -80.5911 15 -80.4015
16 -80.4017 17 -80.5913 18 -80.5911 19 -80.4016 20 -80.4017
21 -80.5913 22 -80.5911 23 -80.4015 24 -80.4017 25 -80.5913
26 -80.5911 27 -80.4015 28 -80.4017 29 -80.5913 30 -80.5911
31 -80.4015 32 -80.4017 33 -80.5913 34 -80.5911 35 -80.4016
36 -80.4017 37 -80.5913 38 -80.5911 39 -80.4015 40 -80.4017
41 -80.5913 42 -80.5911 43 -80.4015 44 -80.4017 45 -80.5913
46 -80.5911 47 -80.4015 48 -80.4017 49 -80.5913 50 -80.5911
51 -80.4016 52 -80.4017 53 -80.5913 54 -80.5911 55 -80.4015
56 -80.4017 57 -80.5913 58 -80.5911 59 -80.4015 60 -80.4017
61 -80.5913 62 -80.5911 63 -80.4015 64 -80.4017 65 -44.8337
66 -44.8336 67 -45.0386 68 -45.0384 69 -44.8337 70 -44.8336
71 -45.0386 72 -45.0384 73 -44.8337 74 -44.8336 75 -45.0386
76 -45.0384 77 -44.8337 78 -44.8336 79 -45.0386 80 -45.0384
81 -44.8337 82 -44.8336 83 -45.0386 84 -45.0384 85 -44.8337
86 -44.8336 87 -45.0386 88 -45.0384 89 -44.8337 90 -44.8336
91 -45.0386 92 -45.0384 93 -44.8337 94 -44.8336 95 -45.0386
96 -45.0384 97 -44.8337 98 -44.8336 99 -45.0386 100 -45.0384
101 -44.8337 102 -44.8336 103 -45.0386 104 -45.0384 105 -44.8337
106 -44.8336 107 -45.0386 108 -45.0384 109 -44.8337 110 -44.8336
111 -45.0386 112 -45.0384 113 -44.8337 114 -44.8336 115 -45.0386
116 -45.0384 117 -44.8337 118 -44.8336 119 -45.0386 120 -45.0384
121 -44.8337 122 -44.8336 123 -45.0386 124 -45.0384 125 -44.8337
126 -44.8336 127 -45.0386 128 -45.0384
E-fermi : 8.9989 XC(G=0): -11.3153 alpha+bet :-16.2924
Fermi energy: 8.9988692287
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -7.3483 2.00000
2 -6.5505 2.00000
3 -6.5505 2.00000
4 -6.3154 2.00000
5 -6.2910 2.00000
6 -6.2910 2.00000
7 -5.9910 2.00000
8 -5.5475 2.00000
9 -5.5475 2.00000
10 -5.5338 2.00000
11 -5.5338 2.00000
12 -5.5337 2.00000
13 -5.5337 2.00000
14 -5.3007 2.00000
15 -5.3007 2.00000
16 -5.2202 2.00000
17 -5.2202 2.00000
18 -4.9725 2.00000
19 -4.9725 2.00000
20 -4.5921 2.00000
21 -4.5921 2.00000
22 -4.5921 2.00000
23 -4.5921 2.00000
24 -4.3719 2.00000
25 -4.3719 2.00000
26 -4.2613 2.00000
27 -4.2613 2.00000
28 -4.2613 2.00000
29 -4.2613 2.00000
30 -3.9845 2.00000
31 -3.9845 2.00000
32 -3.9844 2.00000
33 -3.7983 2.00000
34 -3.5788 2.00000
35 -3.5788 2.00000
36 -3.4045 2.00000
37 -3.4045 2.00000
38 -3.4045 2.00000
39 -3.3445 2.00000
40 -3.3445 2.00000
41 -3.2459 2.00000
42 -3.2459 2.00000
43 -3.2212 2.00000
44 -3.2212 2.00000
45 -3.2212 2.00000
46 -3.1470 2.00000
47 -3.1470 2.00000
48 -2.9531 2.00000
49 -2.9531 2.00000
50 -2.9302 2.00000
51 -2.9302 2.00000
52 -2.7425 2.00000
53 -2.7425 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 1.6015: real time 1.6034
FORLOC: cpu time 0.0221: real time 0.0222
FORNL : cpu time 6.1962: real time 6.1949
STRESS: cpu time 15.6488: real time 15.6691
FORCOR: cpu time 0.0414: real time 0.0415
FORHAR: cpu time 0.0126: real time 0.0126
MIXING: cpu time 0.0779: real time 0.0782
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 710.18971 710.18971 710.18971
Ewald -6077.26555 -6077.22948 -6003.79449 0.00000 0.00203 -0.00000
Hartree 673.32172 673.32869 712.42006 0.00000 0.00020 0.00000
E(xc) -1819.52777 -1819.52838 -1818.04614 0.00000 -0.00001 -0.00000
Local -1295.08488 -1295.12789 -1398.16238 -0.00000 -0.00212 -0.00000
n-local 2163.27951 2163.27944 2151.84820 0.00000 0.00030 -0.00000
augment -367.29818 -367.30175 -366.79080 -0.00000 -0.00002 0.00000
Kinetic 6012.98258 6012.96821 6015.30027 -0.00000 -0.00024 0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.59714 0.57855 2.96444 -0.00000 0.00014 -0.00000
in kB 0.71619 0.69388 3.55543 -0.00000 0.00017 -0.00000
external pressure = 1.66 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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-----------------------------------------------------------------------------------------------
-.295E-06 -.584E-03 -.108E+02 -.340E-12 0.247E-12 0.355E-13 0.325E-06 0.584E-03 0.108E+02 -.227E-07 0.508E-07 -.123E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.54402 0.89144 2.50685 0.000000 0.000044 0.702934
1.54402 4.45720 7.56175 -0.000000 0.000086 0.702921
0.00000 0.00000 0.01850 0.000000 0.000086 -0.751244
0.00000 0.00000 5.07336 0.000000 -0.000104 -0.749845
0.00000 3.56577 2.50685 -0.000000 -0.000103 0.702930
0.00000 1.78288 7.56175 0.000000 0.000108 0.702929
1.54402 2.67433 0.01850 -0.000000 0.000081 -0.751220
1.54402 2.67433 5.07336 0.000000 -0.000040 -0.749845
1.54402 6.24010 2.50685 -0.000000 -0.000091 0.702932
1.54402 9.80585 7.56175 -0.000000 0.000104 0.702911
0.00000 5.34865 0.01850 -0.000000 0.000077 -0.751230
0.00000 5.34865 5.07336 -0.000000 -0.000086 -0.749847
0.00000 8.91442 2.50685 -0.000000 -0.000104 0.702933
0.00000 7.13153 7.56175 -0.000000 0.000083 0.702922
1.54402 8.02298 0.01850 -0.000000 0.000077 -0.751232
1.54402 8.02298 5.07336 0.000000 -0.000079 -0.749847
4.63208 0.89144 2.50685 -0.000000 0.000044 0.702934
4.63208 4.45720 7.56175 0.000000 0.000086 0.702921
3.08805 0.00000 0.01850 -0.000000 0.000086 -0.751244
3.08805 0.00000 5.07336 0.000000 -0.000104 -0.749845
3.08805 3.56577 2.50685 0.000000 -0.000103 0.702930
3.08805 1.78288 7.56175 -0.000000 0.000108 0.702929
4.63208 2.67433 0.01850 -0.000000 0.000081 -0.751220
4.63208 2.67433 5.07336 0.000000 -0.000040 -0.749845
4.63208 6.24010 2.50685 -0.000000 -0.000091 0.702932
4.63208 9.80585 7.56175 0.000000 0.000104 0.702911
3.08805 5.34865 0.01850 -0.000000 0.000077 -0.751230
3.08805 5.34865 5.07336 0.000000 -0.000086 -0.749847
3.08805 8.91442 2.50685 -0.000000 -0.000104 0.702933
3.08805 7.13153 7.56175 -0.000000 0.000083 0.702922
4.63208 8.02298 0.01850 -0.000000 0.000077 -0.751232
4.63208 8.02298 5.07336 -0.000000 -0.000079 -0.749847
7.72012 0.89144 2.50685 -0.000000 0.000044 0.702934
7.72012 4.45720 7.56175 -0.000000 0.000086 0.702921
6.17610 0.00000 0.01850 -0.000000 0.000086 -0.751244
6.17610 0.00000 5.07336 0.000000 -0.000104 -0.749845
6.17610 3.56577 2.50685 -0.000000 -0.000103 0.702930
6.17610 1.78288 7.56175 0.000000 0.000108 0.702929
7.72012 2.67433 0.01850 0.000000 0.000081 -0.751220
7.72012 2.67433 5.07336 0.000000 -0.000040 -0.749845
7.72012 6.24010 2.50685 0.000000 -0.000091 0.702932
7.72012 9.80585 7.56175 -0.000000 0.000104 0.702911
6.17610 5.34865 0.01850 0.000000 0.000077 -0.751230
6.17610 5.34865 5.07336 0.000000 -0.000086 -0.749847
6.17610 8.91442 2.50685 -0.000000 -0.000104 0.702933
6.17610 7.13153 7.56175 -0.000000 0.000083 0.702922
7.72012 8.02298 0.01850 0.000000 0.000077 -0.751232
7.72012 8.02298 5.07336 0.000000 -0.000079 -0.749847
10.80818 0.89144 2.50685 0.000000 0.000044 0.702934
10.80818 4.45720 7.56175 0.000000 0.000086 0.702921
9.26415 0.00000 0.01850 0.000000 0.000086 -0.751244
9.26415 0.00000 5.07336 -0.000000 -0.000104 -0.749845
9.26415 3.56577 2.50685 0.000000 -0.000103 0.702930
9.26415 1.78288 7.56175 0.000000 0.000108 0.702929
10.80818 2.67433 0.01850 -0.000000 0.000081 -0.751220
10.80818 2.67433 5.07336 -0.000000 -0.000040 -0.749845
10.80818 6.24010 2.50685 -0.000000 -0.000091 0.702932
10.80818 9.80585 7.56175 0.000000 0.000104 0.702911
9.26415 5.34865 0.01850 -0.000000 0.000077 -0.751230
9.26415 5.34865 5.07336 0.000000 -0.000086 -0.749847
9.26415 8.91442 2.50685 0.000000 -0.000104 0.702933
9.26415 7.13153 7.56175 0.000000 0.000083 0.702922
10.80818 8.02298 0.01850 -0.000000 0.000077 -0.751232
10.80818 8.02298 5.07336 -0.000000 -0.000079 -0.749847
1.54402 0.89144 4.42765 -0.000000 -0.000001 0.012647
1.54402 4.45721 9.48255 0.000000 -0.000072 0.013223
0.00000 0.00000 1.89254 0.000000 0.000041 0.034947
0.00000 0.00000 6.94744 -0.000000 -0.000128 0.034390
0.00000 3.56576 4.42765 0.000000 0.000081 0.012660
0.00000 1.78289 9.48255 0.000000 -0.000078 0.013226
1.54402 2.67433 1.89254 0.000000 0.000040 0.034959
1.54402 2.67433 6.94744 -0.000000 -0.000081 0.034391
1.54402 6.24009 4.42765 -0.000000 0.000079 0.012656
1.54402 9.80586 9.48255 0.000000 -0.000074 0.013231
0.00000 5.34865 1.89254 0.000000 0.000088 0.034953
0.00000 5.34865 6.94744 -0.000000 -0.000079 0.034390
0.00000 8.91441 4.42765 0.000000 0.000103 0.012659
0.00000 7.13154 9.48255 0.000000 -0.000071 0.013226
1.54402 8.02298 1.89254 0.000000 0.000086 0.034952
1.54402 8.02298 6.94744 -0.000000 -0.000076 0.034390
4.63208 0.89144 4.42765 -0.000000 -0.000001 0.012647
4.63208 4.45721 9.48255 0.000000 -0.000072 0.013223
3.08805 0.00000 1.89254 0.000000 0.000041 0.034947
3.08805 0.00000 6.94744 -0.000000 -0.000128 0.034390
3.08805 3.56576 4.42765 -0.000000 0.000081 0.012660
3.08805 1.78289 9.48255 -0.000000 -0.000078 0.013226
4.63208 2.67433 1.89254 0.000000 0.000040 0.034959
4.63208 2.67433 6.94744 -0.000000 -0.000081 0.034391
4.63208 6.24009 4.42765 -0.000000 0.000079 0.012656
4.63208 9.80586 9.48255 0.000000 -0.000074 0.013231
3.08805 5.34865 1.89254 0.000000 0.000088 0.034953
3.08805 5.34865 6.94744 -0.000000 -0.000079 0.034390
3.08805 8.91441 4.42765 -0.000000 0.000103 0.012659
3.08805 7.13154 9.48255 -0.000000 -0.000071 0.013226
4.63208 8.02298 1.89254 0.000000 0.000086 0.034952
4.63208 8.02298 6.94744 -0.000000 -0.000076 0.034390
7.72012 0.89144 4.42765 -0.000000 -0.000001 0.012647
7.72012 4.45721 9.48255 0.000000 -0.000072 0.013223
6.17610 0.00000 1.89254 0.000000 0.000041 0.034947
6.17610 0.00000 6.94744 -0.000000 -0.000128 0.034390
6.17610 3.56576 4.42765 0.000000 0.000081 0.012660
6.17610 1.78289 9.48255 0.000000 -0.000078 0.013226
7.72012 2.67433 1.89254 0.000000 0.000040 0.034959
7.72012 2.67433 6.94744 -0.000000 -0.000081 0.034391
7.72012 6.24009 4.42765 -0.000000 0.000079 0.012656
7.72012 9.80586 9.48255 0.000000 -0.000074 0.013231
6.17610 5.34865 1.89254 0.000000 0.000088 0.034953
6.17610 5.34865 6.94744 -0.000000 -0.000079 0.034390
6.17610 8.91441 4.42765 0.000000 0.000103 0.012659
6.17610 7.13154 9.48255 0.000000 -0.000071 0.013226
7.72012 8.02298 1.89254 0.000000 0.000086 0.034952
7.72012 8.02298 6.94744 -0.000000 -0.000076 0.034390
10.80818 0.89144 4.42765 -0.000000 -0.000001 0.012647
10.80818 4.45721 9.48255 0.000000 -0.000072 0.013223
9.26415 0.00000 1.89254 0.000000 0.000041 0.034947
9.26415 0.00000 6.94744 -0.000000 -0.000128 0.034390
9.26415 3.56576 4.42765 -0.000000 0.000081 0.012660
9.26415 1.78289 9.48255 -0.000000 -0.000078 0.013226
10.80818 2.67433 1.89254 0.000000 0.000040 0.034959
10.80818 2.67433 6.94744 -0.000000 -0.000081 0.034391
10.80818 6.24009 4.42765 -0.000000 0.000079 0.012656
10.80818 9.80586 9.48255 0.000000 -0.000074 0.013231
9.26415 5.34865 1.89254 0.000000 0.000088 0.034953
9.26415 5.34865 6.94744 -0.000000 -0.000079 0.034390
9.26415 8.91441 4.42765 -0.000000 0.000103 0.012659
9.26415 7.13154 9.48255 -0.000000 -0.000071 0.013226
10.80818 8.02298 1.89254 0.000000 0.000086 0.034952
10.80818 8.02298 6.94744 -0.000000 -0.000076 0.034390
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 0.004293
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -963.79747478 eV
energy without entropy= -963.79747478 energy(sigma->0) = -963.79747478
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2044: real time 0.2046
--------------------------------------------------------------------------------------------------------
stress matrix after NEB project (eV)
0.59714 -0.00000 -0.00000
-0.00000 0.57855 0.00014
-0.00000 0.00014 2.96444
FORCES: max atom, RMS 0.751244 0.514486
FORCE total and by dimension 5.820747 0.751244
Stress total and by dimension 3.078829 2.964438
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
HAMIL1: cpu time 569.1433: real time 569.9674
LRDIAG: cpu time 5.2329: real time 5.2425
LRDIIS: cpu time 22.9426: real time 22.9756
--------------------------------------------
LOOP: cpu time 597.3190: real time 598.1857
free energy TOTEN = -2845.86658474 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
HAMIL1: cpu time 575.5072: real time 576.3560
LRDIAG: cpu time 5.2618: real time 5.2701
LRDIIS: cpu time 14.3688: real time 14.3966
--------------------------------------------
LOOP: cpu time 595.1377: real time 596.0226
free energy TOTEN = -1860.23257242 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
HAMIL1: cpu time 574.5446: real time 575.1289
LRDIAG: cpu time 2.7260: real time 2.7249
LRDIIS: cpu time 14.8097: real time 14.8132
--------------------------------------------
LOOP: cpu time 592.0803: real time 592.6669
free energy TOTEN = -1864.22214901 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
LRDIAG: cpu time 3.5573: real time 3.5556
LRDIIS: cpu time 15.0761: real time 15.0847
--------------------------------------------
LOOP: cpu time 18.6335: real time 18.6404
free energy TOTEN = -1864.42718806 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
LRDIAG: cpu time 3.6314: real time 3.6300
LRDIIS: cpu time 15.7594: real time 15.7594
--------------------------------------------
LOOP: cpu time 19.3907: real time 19.3893
free energy TOTEN = -1864.43755410 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
LRDIAG: cpu time 3.7475: real time 3.7477
LRDIIS: cpu time 17.0141: real time 17.0245
--------------------------------------------
LOOP: cpu time 20.7618: real time 20.7724
free energy TOTEN = -1864.43686682 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
LRDIAG: cpu time 3.5007: real time 3.4991
LRDIIS: cpu time 16.9027: real time 16.9040
--------------------------------------------
LOOP: cpu time 20.4033: real time 20.4029
free energy TOTEN = -1864.44019889 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
LRDIAG: cpu time 3.4595: real time 3.4579
LRDIIS: cpu time 17.5593: real time 17.5670
--------------------------------------------
LOOP: cpu time 21.0188: real time 21.0249
free energy TOTEN = -1864.44359123 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
LRDIAG: cpu time 3.5885: real time 3.5888
LRDIIS: cpu time 18.5113: real time 18.5190
--------------------------------------------
LOOP: cpu time 22.0997: real time 22.1077
free energy TOTEN = -1864.44026759 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
HAMIL1: cpu time 569.8938: real time 570.5693
LRDIAG: cpu time 4.9288: real time 4.9292
LRDIIS: cpu time 22.7866: real time 22.8028
--------------------------------------------
LOOP: cpu time 597.6094: real time 598.3014
free energy TOTEN = -2755.72111276 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
HAMIL1: cpu time 588.1907: real time 589.1091
LRDIAG: cpu time 5.1864: real time 5.1881
LRDIIS: cpu time 13.3405: real time 13.3538
--------------------------------------------
LOOP: cpu time 606.7175: real time 607.6509
free energy TOTEN = -1848.18189391 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
HAMIL1: cpu time 561.3026: real time 562.2884
LRDIAG: cpu time 3.6459: real time 3.6503
LRDIIS: cpu time 14.9635: real time 14.9951
--------------------------------------------
LOOP: cpu time 579.9121: real time 580.9337
free energy TOTEN = -1851.93227282 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
LRDIAG: cpu time 3.6519: real time 3.6567
LRDIIS: cpu time 15.0955: real time 15.1197
--------------------------------------------
LOOP: cpu time 18.7475: real time 18.7765
free energy TOTEN = -1852.89291291 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
LRDIAG: cpu time 3.6484: real time 3.6526
LRDIIS: cpu time 15.7551: real time 15.7827
--------------------------------------------
LOOP: cpu time 19.4035: real time 19.4353
free energy TOTEN = -1853.07156892 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
LRDIAG: cpu time 3.6249: real time 3.6276
LRDIIS: cpu time 16.4572: real time 16.4795
--------------------------------------------
LOOP: cpu time 20.0822: real time 20.1072
free energy TOTEN = -1852.41239276 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
LRDIAG: cpu time 4.1412: real time 4.1442
LRDIIS: cpu time 16.4843: real time 16.5186
--------------------------------------------
LOOP: cpu time 20.6254: real time 20.6626
free energy TOTEN = -1852.49908893 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
LRDIAG: cpu time 3.3090: real time 3.3136
LRDIIS: cpu time 17.1446: real time 17.1780
--------------------------------------------
LOOP: cpu time 20.4534: real time 20.4916
free energy TOTEN = -1852.54884631 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
LRDIAG: cpu time 3.6359: real time 3.6389
LRDIIS: cpu time 18.8018: real time 18.8312
--------------------------------------------
LOOP: cpu time 22.4377: real time 22.4701
free energy TOTEN = -1852.84192833 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
HAMIL1: cpu time 537.8633: real time 538.8324
LRDIAG: cpu time 5.1789: real time 5.1878
LRDIIS: cpu time 22.6770: real time 22.7156
--------------------------------------------
LOOP: cpu time 565.7193: real time 566.7359
free energy TOTEN = -2624.84124073 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
HAMIL1: cpu time 567.1191: real time 568.1975
LRDIAG: cpu time 5.8243: real time 5.8297
LRDIIS: cpu time 14.7512: real time 14.8278
--------------------------------------------
LOOP: cpu time 587.6946: real time 588.8550
free energy TOTEN = -1862.09858197 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
HAMIL1: cpu time 592.2769: real time 593.4046
LRDIAG: cpu time 3.6837: real time 3.6884
LRDIIS: cpu time 15.5963: real time 15.6205
--------------------------------------------
LOOP: cpu time 611.5568: real time 612.7133
free energy TOTEN = -1866.41280365 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
LRDIAG: cpu time 3.6958: real time 3.7196
LRDIIS: cpu time 15.6439: real time 15.6766
--------------------------------------------
LOOP: cpu time 19.3397: real time 19.3963
free energy TOTEN = -1866.55916850 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
LRDIAG: cpu time 4.4733: real time 4.4776
LRDIIS: cpu time 15.9747: real time 16.0167
--------------------------------------------
LOOP: cpu time 20.4481: real time 20.4944
free energy TOTEN = -1866.55680238 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
LRDIAG: cpu time 3.8745: real time 3.8786
LRDIIS: cpu time 17.3625: real time 17.3883
--------------------------------------------
LOOP: cpu time 21.2371: real time 21.2669
free energy TOTEN = -1866.55624816 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
LRDIAG: cpu time 3.6698: real time 3.6789
LRDIIS: cpu time 17.4983: real time 17.5305
--------------------------------------------
LOOP: cpu time 21.1681: real time 21.2093
free energy TOTEN = -1866.55641329 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
LRDIAG: cpu time 3.7673: real time 3.7700
LRDIIS: cpu time 18.6332: real time 18.6703
--------------------------------------------
LOOP: cpu time 22.4005: real time 22.4404
free energy TOTEN = -1866.55655046 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
LRDIAG: cpu time 4.3237: real time 4.3278
LRDIIS: cpu time 19.4270: real time 19.4580
--------------------------------------------
LOOP: cpu time 23.7506: real time 23.7857
free energy TOTEN = -1866.55662321 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
POT+DIJ: cpu time 5.5574: real time 5.5670
HAMIL1: cpu time 7.2246: real time 7.2483
LRDIAG: cpu time 3.9616: real time 3.9672
LRDIIS: cpu time 16.5878: real time 16.6359
LRDIAG: cpu time 6.6660: real time 6.6874
--------------------------------------------
LOOP: cpu time 39.9979: real time 40.1064
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 = -22.51263552
---------------------------------------------------
free energy TOTEN = -22.51263552 eV
energy without entropy = -22.51263552
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 5.3535: real time 5.3647
HAMIL1: cpu time 8.0941: real time 8.1139
LRDIAG: cpu time 4.2122: real time 4.2206
LRDIIS: cpu time 15.7500: real time 15.8156
LRDIAG: cpu time 5.2748: real time 5.2810
--------------------------------------------
LOOP: cpu time 38.6851: real time 38.7964
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 = -23.11252673
---------------------------------------------------
free energy TOTEN = -23.11252673 eV
energy without entropy = -23.11252673
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 4.3569: real time 4.3644
HAMIL1: cpu time 6.2406: real time 6.2554
LRDIAG: cpu time 4.0444: real time 4.0530
LRDIIS: cpu time 15.5166: real time 15.5714
LRDIAG: cpu time 4.0907: real time 4.0960
--------------------------------------------
LOOP: cpu time 34.2495: real time 34.3405
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 = -23.12182097
---------------------------------------------------
free energy TOTEN = -23.12182097 eV
energy without entropy = -23.12182097
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 4.3249: real time 4.3309
HAMIL1: cpu time 7.5854: real time 7.6006
LRDIAG: cpu time 4.8514: real time 4.8704
LRDIIS: cpu time 14.9288: real time 14.9527
LRDIAG: cpu time 3.1902: real time 3.1933
--------------------------------------------
LOOP: cpu time 34.8809: real time 34.9480
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 = -23.12222891
---------------------------------------------------
free energy TOTEN = -23.12222891 eV
energy without entropy = -23.12222891
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 4.7973: real time 4.8061
HAMIL1: cpu time 7.6199: real time 7.6345
LRDIAG: cpu time 4.3848: real time 4.4140
LRDIIS: cpu time 16.7222: real time 16.7580
LRDIAG: cpu time 4.3229: real time 4.3296
--------------------------------------------
LOOP: cpu time 37.8473: real time 37.9424
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 = -23.12225853
---------------------------------------------------
free energy TOTEN = -23.12225853 eV
energy without entropy = -23.12225853
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 5.2030: real time 5.2105
HAMIL1: cpu time 7.5381: real time 7.5590
LRDIAG: cpu time 5.1072: real time 5.1076
LRDIIS: cpu time 15.2873: real time 15.3104
LRDIAG: cpu time 3.3569: real time 3.3592
--------------------------------------------
LOOP: cpu time 36.4927: real time 36.5470
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 = -23.12226422
---------------------------------------------------
free energy TOTEN = -23.12226422 eV
energy without entropy = -23.12226422
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 4.2892: real time 4.2992
HAMIL1: cpu time 7.1375: real time 7.1610
LRDIAG: cpu time 3.8103: real time 3.8148
LRDIIS: cpu time 16.2892: real time 16.3158
LRDIAG: cpu time 2.9213: real time 2.9238
--------------------------------------------
LOOP: cpu time 34.4478: real time 34.5148
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 = -23.12226793
---------------------------------------------------
free energy TOTEN = -23.12226793 eV
energy without entropy = -23.12226793
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 5.0800: real time 5.1160
HAMIL1: cpu time 8.2128: real time 8.2313
LRDIAG: cpu time 4.0529: real time 4.0624
LRDIIS: cpu time 16.3001: real time 16.3307
LRDIAG: cpu time 4.3330: real time 4.3534
--------------------------------------------
LOOP: cpu time 37.9792: real time 38.0942
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 = -23.12226956
---------------------------------------------------
free energy TOTEN = -23.12226956 eV
energy without entropy = -23.12226956
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 46.242 0.000 -0.000
dielectric tensor component 1 : 7.264 0.000 -0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 5.0388: real time 5.0450
HAMIL1: cpu time 7.3505: real time 7.3641
LRDIAG: cpu time 4.8649: real time 4.8745
LRDIIS: cpu time 16.5597: real time 16.6074
LRDIAG: cpu time 5.2473: real time 5.2547
--------------------------------------------
LOOP: cpu time 39.0615: real time 39.1460
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 = -22.50474973
---------------------------------------------------
free energy TOTEN = -22.50474973 eV
energy without entropy = -22.50474973
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 4.5637: real time 4.5725
HAMIL1: cpu time 7.6090: real time 7.6350
LRDIAG: cpu time 4.1383: real time 4.1569
LRDIIS: cpu time 14.4146: real time 14.4432
LRDIAG: cpu time 6.1884: real time 6.1968
--------------------------------------------
LOOP: cpu time 36.9143: real time 37.0046
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 = -23.09814434
---------------------------------------------------
free energy TOTEN = -23.09814434 eV
energy without entropy = -23.09814434
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 5.4863: real time 5.5000
HAMIL1: cpu time 6.6296: real time 6.6563
LRDIAG: cpu time 3.9092: real time 3.9163
LRDIIS: cpu time 14.8875: real time 14.9128
LRDIAG: cpu time 3.3173: real time 3.3191
--------------------------------------------
LOOP: cpu time 34.2302: real time 34.3047
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 = -23.10731120
---------------------------------------------------
free energy TOTEN = -23.10731120 eV
energy without entropy = -23.10731120
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 5.0272: real time 5.0372
HAMIL1: cpu time 8.0237: real time 8.0523
LRDIAG: cpu time 4.0851: real time 4.0892
LRDIIS: cpu time 15.5050: real time 15.5278
LRDIAG: cpu time 3.6893: real time 3.7000
--------------------------------------------
LOOP: cpu time 36.3304: real time 36.4067
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 = -23.10772304
---------------------------------------------------
free energy TOTEN = -23.10772304 eV
energy without entropy = -23.10772304
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 4.5218: real time 4.5270
HAMIL1: cpu time 7.1246: real time 7.1443
LRDIAG: cpu time 4.0378: real time 4.0415
LRDIIS: cpu time 16.0015: real time 16.0260
LRDIAG: cpu time 4.4243: real time 4.4283
--------------------------------------------
LOOP: cpu time 36.1102: real time 36.1674
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 = -23.10775310
---------------------------------------------------
free energy TOTEN = -23.10775310 eV
energy without entropy = -23.10775310
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 4.6100: real time 4.6245
HAMIL1: cpu time 7.7023: real time 7.7119
LRDIAG: cpu time 4.2940: real time 4.2979
LRDIIS: cpu time 16.7316: real time 16.7565
LRDIAG: cpu time 3.7241: real time 3.7343
--------------------------------------------
LOOP: cpu time 37.0624: real time 37.1254
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 = -23.10775427
---------------------------------------------------
free energy TOTEN = -23.10775427 eV
energy without entropy = -23.10775427
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 4.5759: real time 4.5819
HAMIL1: cpu time 7.6158: real time 7.6327
LRDIAG: cpu time 4.3451: real time 4.3512
LRDIIS: cpu time 17.0858: real time 17.1292
LRDIAG: cpu time 4.4800: real time 4.4857
--------------------------------------------
LOOP: cpu time 38.1029: real time 38.1809
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 = -23.10775528
---------------------------------------------------
free energy TOTEN = -23.10775528 eV
energy without entropy = -23.10775528
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 5.3763: real time 5.3837
HAMIL1: cpu time 7.3803: real time 7.3973
LRDIAG: cpu time 4.0190: real time 4.0275
LRDIIS: cpu time 16.5124: real time 16.5535
LRDIAG: cpu time 4.0938: real time 4.0977
--------------------------------------------
LOOP: cpu time 37.3821: real time 37.4600
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 = -23.10775658
---------------------------------------------------
free energy TOTEN = -23.10775658 eV
energy without entropy = -23.10775658
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.000 46.214 -0.000
dielectric tensor component 2 : 0.000 7.260 -0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 4.8950: real time 4.9050
HAMIL1: cpu time 7.5088: real time 7.5316
LRDIAG: cpu time 4.5229: real time 4.5268
LRDIIS: cpu time 17.5850: real time 17.6137
LRDIAG: cpu time 5.3591: real time 5.3647
--------------------------------------------
LOOP: cpu time 39.8710: real time 39.9420
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 = -23.41616374
---------------------------------------------------
free energy TOTEN = -23.41616374 eV
energy without entropy = -23.41616374
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 4.6533: real time 4.6687
HAMIL1: cpu time 7.3810: real time 7.3961
LRDIAG: cpu time 4.1284: real time 4.1363
LRDIIS: cpu time 15.3413: real time 15.3857
LRDIAG: cpu time 6.0453: real time 6.0628
--------------------------------------------
LOOP: cpu time 37.5495: real time 37.6499
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 = -24.14836676
---------------------------------------------------
free energy TOTEN = -24.14836676 eV
energy without entropy = -24.14836676
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 3.6530: real time 3.6613
HAMIL1: cpu time 8.1185: real time 8.1444
LRDIAG: cpu time 5.0602: real time 5.0719
LRDIIS: cpu time 15.0214: real time 15.0658
LRDIAG: cpu time 3.6782: real time 3.6834
--------------------------------------------
LOOP: cpu time 35.5315: real time 35.6270
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 = -24.15946669
---------------------------------------------------
free energy TOTEN = -24.15946669 eV
energy without entropy = -24.15946669
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 3.7793: real time 3.7824
HAMIL1: cpu time 6.4452: real time 6.4525
LRDIAG: cpu time 3.4280: real time 3.4302
LRDIIS: cpu time 14.7752: real time 14.8020
LRDIAG: cpu time 3.0399: real time 3.0413
--------------------------------------------
LOOP: cpu time 31.4679: real time 31.5087
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 = -24.15988976
---------------------------------------------------
free energy TOTEN = -24.15988976 eV
energy without entropy = -24.15988976
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 3.8417: real time 3.8454
HAMIL1: cpu time 6.5085: real time 6.5175
LRDIAG: cpu time 3.3477: real time 3.3509
LRDIIS: cpu time 14.4807: real time 14.5039
LRDIAG: cpu time 2.9863: real time 2.9953
--------------------------------------------
LOOP: cpu time 31.1651: real time 31.2131
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 = -24.15991948
---------------------------------------------------
free energy TOTEN = -24.15991948 eV
energy without entropy = -24.15991948
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 3.9290: real time 3.9320
HAMIL1: cpu time 7.2162: real time 7.2258
LRDIAG: cpu time 4.2081: real time 4.2105
LRDIIS: cpu time 15.0239: real time 15.0455
LRDIAG: cpu time 3.2963: real time 3.3053
--------------------------------------------
LOOP: cpu time 33.6736: real time 33.7195
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 = -24.15992106
---------------------------------------------------
free energy TOTEN = -24.15992106 eV
energy without entropy = -24.15992106
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 4.1058: real time 4.1081
HAMIL1: cpu time 7.0029: real time 7.0118
LRDIAG: cpu time 3.2635: real time 3.2662
LRDIIS: cpu time 15.2640: real time 15.2822
LRDIAG: cpu time 2.8868: real time 2.8948
--------------------------------------------
LOOP: cpu time 32.5231: real time 32.5632
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 = -24.15992318
---------------------------------------------------
free energy TOTEN = -24.15992318 eV
energy without entropy = -24.15992318
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 4.0606: real time 4.0640
HAMIL1: cpu time 6.6901: real time 6.6994
LRDIAG: cpu time 3.6744: real time 3.6775
LRDIIS: cpu time 16.1370: real time 16.1645
LRDIAG: cpu time 3.0830: real time 3.0843
--------------------------------------------
LOOP: cpu time 33.6454: real time 33.6898
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 = -24.15992472
---------------------------------------------------
free energy TOTEN = -24.15992472 eV
energy without entropy = -24.15992472
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.000 48.317
dielectric tensor component 3 : -0.000 -0.000 7.545
--------------------------------------------------------------------------------------------------------
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
------------------------------------------------------
7.263800 0.000018 -0.000051
0.000028 7.260032 -0.000032
-0.000052 -0.000018 7.544876
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
POT+DIJ: cpu time 3.7335: real time 3.7371
HAMIL1: cpu time 6.2539: real time 6.2617
LRDIAG: cpu time 3.2514: real time 3.2541
LRDIIS: cpu time 15.5638: real time 15.5932
LRDIAG: cpu time 4.4353: real time 4.4400
--------------------------------------------
LOOP: cpu time 33.2381: real time 33.2862
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 = -22.51263552
---------------------------------------------------
free energy TOTEN = -22.51263552 eV
energy without entropy = -22.51263552
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 3.7990: real time 3.8039
HAMIL1: cpu time 6.1600: real time 6.1665
LRDIAG: cpu time 3.3984: real time 3.4008
LRDIIS: cpu time 14.6201: real time 14.6463
LRDIAG: cpu time 4.3347: real time 4.3380
MIXING: cpu time 0.0455: real time 0.0456
--------------------------------------------
LOOP: cpu time 34.8754: real time 34.9200
Broyden mixing:
rms(total) = 0.69600E+00 rms(broyden)= 0.69589E+00
rms(prec ) = 0.82034E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.00000000
-V(xc)+E(xc) XCENC = -0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.11252673
---------------------------------------------------
free energy TOTEN = -23.11252673 eV
energy without entropy = -23.11252673
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 3.8299: real time 3.8333
HAMIL1: cpu time 5.7943: real time 5.8022
LRDIAG: cpu time 3.5938: real time 3.5969
LRDIIS: cpu time 15.3447: real time 15.3771
LRDIAG: cpu time 3.9457: real time 3.9493
MIXING: cpu time 0.0311: real time 0.0312
--------------------------------------------
LOOP: cpu time 35.2798: real time 35.3340
Broyden mixing:
rms(total) = 0.41104E+00 rms(broyden)= 0.41104E+00
rms(prec ) = 0.47822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3594
2.3594
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43816500
-V(xc)+E(xc) XCENC = 0.25239600
PAW double counting = 1.95242416 -1.95026263
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.27995240
---------------------------------------------------
free energy TOTEN = -22.46355987 eV
energy without entropy = -22.46355987
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 4.1105: real time 4.1174
HAMIL1: cpu time 8.6017: real time 8.6152
LRDIAG: cpu time 4.3079: real time 4.3213
LRDIIS: cpu time 14.5384: real time 14.5589
LRDIAG: cpu time 3.3701: real time 3.3714
MIXING: cpu time 0.0525: real time 0.0526
--------------------------------------------
LOOP: cpu time 37.8390: real time 37.8958
Broyden mixing:
rms(total) = 0.64011E-01 rms(broyden)= 0.64009E-01
rms(prec ) = 0.72726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2194
2.0629 2.3759
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33011896
-V(xc)+E(xc) XCENC = 1.41782817
PAW double counting = 10.45607118 -10.44273169
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.47369332
---------------------------------------------------
free energy TOTEN = -22.37264462 eV
energy without entropy = -22.37264462
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 4.5483: real time 4.5545
HAMIL1: cpu time 8.6828: real time 8.7006
LRDIAG: cpu time 5.2106: real time 5.2151
LRDIIS: cpu time 15.2941: real time 15.3151
LRDIAG: cpu time 4.1939: real time 4.1954
MIXING: cpu time 0.0691: real time 0.0691
--------------------------------------------
LOOP: cpu time 41.8899: real time 41.9421
Broyden mixing:
rms(total) = 0.76571E-02 rms(broyden)= 0.76560E-02
rms(prec ) = 0.83689E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0208
1.5003 2.4726 2.0894
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40504934
-V(xc)+E(xc) XCENC = 1.54836797
PAW double counting = 10.36374003 -10.34824525
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.56730000
---------------------------------------------------
free energy TOTEN = -22.40848659 eV
energy without entropy = -22.40848659
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 4.2373: real time 4.2513
HAMIL1: cpu time 6.7752: real time 6.7857
LRDIAG: cpu time 3.7070: real time 3.7102
LRDIIS: cpu time 15.0320: real time 15.0552
LRDIAG: cpu time 3.5935: real time 3.5937
MIXING: cpu time 0.0610: real time 0.0611
--------------------------------------------
LOOP: cpu time 37.4024: real time 37.4683
Broyden mixing:
rms(total) = 0.37261E-02 rms(broyden)= 0.37258E-02
rms(prec ) = 0.39992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1188
1.0566 3.0484 1.8655 2.5046
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41819991
-V(xc)+E(xc) XCENC = 1.56236632
PAW double counting = 10.16198107 -10.14652685
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.57319816
---------------------------------------------------
free energy TOTEN = -22.41357753 eV
energy without entropy = -22.41357753
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 4.6730: real time 4.6821
HAMIL1: cpu time 7.7686: real time 7.7802
LRDIAG: cpu time 2.9067: real time 2.9087
LRDIIS: cpu time 16.4360: real time 16.4669
LRDIAG: cpu time 3.3878: real time 3.3906
MIXING: cpu time 0.0622: real time 0.0622
--------------------------------------------
LOOP: cpu time 38.1465: real time 38.2055
Broyden mixing:
rms(total) = 0.77612E-03 rms(broyden)= 0.77601E-03
rms(prec ) = 0.91289E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8655
2.8417 2.4394 1.9703 1.1535 0.9226
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42141950
-V(xc)+E(xc) XCENC = 1.56875533
PAW double counting = 9.95885187 -9.94349234
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.57972508
---------------------------------------------------
free energy TOTEN = -22.41702972 eV
energy without entropy = -22.41702972
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 4.1178: real time 4.1242
HAMIL1: cpu time 6.4151: real time 6.4259
LRDIAG: cpu time 3.6285: real time 3.6320
LRDIIS: cpu time 15.8000: real time 15.8323
LRDIAG: cpu time 4.1253: real time 4.1293
MIXING: cpu time 0.0379: real time 0.0380
--------------------------------------------
LOOP: cpu time 37.2385: real time 37.2979
Broyden mixing:
rms(total) = 0.20061E-03 rms(broyden)= 0.20057E-03
rms(prec ) = 0.23411E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8871
2.9053 2.4519 2.0060 2.0060 0.9767 0.9767
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42408162
-V(xc)+E(xc) XCENC = 1.56945213
PAW double counting = 9.98473752 -9.96936916
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.57760481
---------------------------------------------------
free energy TOTEN = -22.41686595 eV
energy without entropy = -22.41686595
----------------------------------------- Iteration 1( 9) ---------------------------------------
POT+DIJ: cpu time 3.8656: real time 3.8720
HAMIL1: cpu time 6.9354: real time 6.9469
LRDIAG: cpu time 4.2178: real time 4.2209
LRDIIS: cpu time 17.0717: real time 17.1033
LRDIAG: cpu time 2.4732: real time 2.4743
MIXING: cpu time 0.0622: real time 0.0624
--------------------------------------------
LOOP: cpu time 37.5002: real time 37.5564
Broyden mixing:
rms(total) = 0.44253E-04 rms(broyden)= 0.44243E-04
rms(prec ) = 0.49917E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8209
2.8878 2.4991 2.2978 1.9027 1.2087 1.0203 0.9295
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42369287
-V(xc)+E(xc) XCENC = 1.56943409
PAW double counting = 9.98711396 -9.97173584
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.57804753
---------------------------------------------------
free energy TOTEN = -22.41692819 eV
energy without entropy = -22.41692819
----------------------------------------- Iteration 1( 10) ---------------------------------------
POT+DIJ: cpu time 4.0440: real time 4.0489
HAMIL1: cpu time 6.9315: real time 6.9430
LRDIAG: cpu time 4.6927: real time 4.7077
LRDIIS: cpu time 16.6095: real time 16.6412
LRDIAG: cpu time 3.8951: real time 3.8981
MIXING: cpu time 0.0838: real time 0.0840
--------------------------------------------
LOOP: cpu time 39.6555: real time 39.7246
Broyden mixing:
rms(total) = 0.21227E-04 rms(broyden)= 0.21226E-04
rms(prec ) = 0.23126E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8666
2.9267 2.6949 2.4485 2.1045 1.8503 1.0036 0.9522 0.9522
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42369250
-V(xc)+E(xc) XCENC = 1.56940942
PAW double counting = 9.98702015 -9.97164287
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.57802840
---------------------------------------------------
free energy TOTEN = -22.41693419 eV
energy without entropy = -22.41693419
----------------------------------------- Iteration 1( 11) ---------------------------------------
POT+DIJ: cpu time 5.0057: real time 5.0123
HAMIL1: cpu time 6.7693: real time 6.7875
LRDIAG: cpu time 3.6708: real time 3.6762
LRDIIS: cpu time 17.2403: real time 17.2702
LRDIAG: cpu time 5.0495: real time 5.0506
MIXING: cpu time 0.1097: real time 0.1098
--------------------------------------------
LOOP: cpu time 40.8846: real time 40.9567
Broyden mixing:
rms(total) = 0.62451E-05 rms(broyden)= 0.62445E-05
rms(prec ) = 0.75278E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7781
2.9224 2.7562 2.4504 2.1309 1.8974 1.0274 1.0274 0.9531 0.8378
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42367287
-V(xc)+E(xc) XCENC = 1.56941489
PAW double counting = 9.98814229 -9.97276371
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.57805777
---------------------------------------------------
free energy TOTEN = -22.41693716 eV
energy without entropy = -22.41693716
----------------------------------------- Iteration 1( 12) ---------------------------------------
POT+DIJ: cpu time 4.9007: real time 4.9062
HAMIL1: cpu time 7.5658: real time 7.5814
LRDIAG: cpu time 2.7550: real time 2.7576
LRDIIS: cpu time 17.9668: real time 18.0070
LRDIAG: cpu time 3.3688: real time 3.3730
MIXING: cpu time 0.0669: real time 0.0671
--------------------------------------------
LOOP: cpu time 39.5820: real time 39.6541
Broyden mixing:
rms(total) = 0.17426E-05 rms(broyden)= 0.17423E-05
rms(prec ) = 0.19759E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7143
2.9309 2.7288 2.4496 2.1372 1.8910 1.1386 1.1386 0.9104 0.9104 0.9078
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42368024
-V(xc)+E(xc) XCENC = 1.56941530
PAW double counting = 9.98814224 -9.97276384
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.57805049
---------------------------------------------------
free energy TOTEN = -22.41693704 eV
energy without entropy = -22.41693704
----------------------------------------- Iteration 1( 13) ---------------------------------------
POT+DIJ: cpu time 4.1665: real time 4.1751
HAMIL1: cpu time 6.7223: real time 6.7335
LRDIAG: cpu time 3.6411: real time 3.6457
LRDIIS: cpu time 18.4389: real time 18.4753
LRDIAG: cpu time 4.0726: real time 4.0769
MIXING: cpu time 0.0445: real time 0.0446
--------------------------------------------
LOOP: cpu time 41.5926: real time 41.6626
Broyden mixing:
rms(total) = 0.12208E-05 rms(broyden)= 0.12207E-05
rms(prec ) = 0.13980E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6671
2.9444 2.7361 2.4510 2.1700 1.8824 1.5974 1.0847 0.9625 0.9625 0.9143
0.6328
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42368213
-V(xc)+E(xc) XCENC = 1.56941612
PAW double counting = 9.98812607 -9.97274771
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.57804973
---------------------------------------------------
free energy TOTEN = -22.41693738 eV
energy without entropy = -22.41693738
----------------------------------------- Iteration 1( 14) ---------------------------------------
POT+DIJ: cpu time 3.8504: real time 3.8570
HAMIL1: cpu time 8.0025: real time 8.0173
LRDIAG: cpu time 3.9401: real time 3.9450
LRDIIS: cpu time 19.4301: real time 19.4755
LRDIAG: cpu time 3.2919: real time 3.2942
MIXING: cpu time 0.0506: real time 0.0508
--------------------------------------------
LOOP: cpu time 41.4179: real time 41.4958
Broyden mixing:
rms(total) = 0.61315E-06 rms(broyden)= 0.61306E-06
rms(prec ) = 0.67200E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6099
2.9459 2.7395 2.4555 2.1973 1.8607 1.7255 1.1514 0.9921 0.9921 0.9278
0.6655 0.6655
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42368325
-V(xc)+E(xc) XCENC = 1.56941629
PAW double counting = 9.98813241 -9.97275406
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.57804864
---------------------------------------------------
free energy TOTEN = -22.41693725 eV
energy without entropy = -22.41693725
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 44.434 0.000 -0.000
dielectric tensor component 1 : 7.019 0.000 -0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0262: real time 0.0261
FORNL : cpu time 5.8524: real time 5.8535
STRESS: cpu time 13.5875: real time 13.6141
FORCOR: cpu time 0.0413: real time 0.0414
OFIELD: cpu time 0.0062: real time 0.0062
FORLOC: cpu time 0.0263: real time 0.0263
FORNL : cpu time 5.8620: real time 5.8645
STRESS: cpu time 13.5255: real time 13.5553
FORCOR: cpu time 0.0391: real time 0.0392
OFIELD: cpu time 0.0093: real time 0.0093
FORNLD: cpu time 1020.5038: real time 1023.0478
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
-0.00071 0.00042 48.58749 ( -0.00003 -0.00001 1.91306)
0.00040 -0.00033 -0.00141 ( -0.00001 -0.00002 -0.00000)
48.58743 -0.00144 0.00041 ( 1.91306 -0.00000 -0.00002)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.00001 0.00000 0.58274
0.00000 -0.00000 -0.00002
0.58274 -0.00002 0.00000
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.89144 2.50685 2.68529 0.00005 0.00009 ( 0.21271 4.00000)
1.54402 4.45720 7.56175 2.68531 0.00002 0.00003 ( 0.21271 4.00000)
0.00000 0.00000 0.01850 2.66559 0.00001 -0.00007 ( 0.21301 4.00000)
0.00000 0.00000 5.07336 2.66580 -0.00000 -0.00004 ( 0.21301 4.00000)
0.00000 3.56577 2.50685 2.68532 0.00001 0.00004 ( 0.21271 4.00000)
0.00000 1.78288 7.56175 2.68535 0.00003 0.00003 ( 0.21271 4.00000)
1.54402 2.67433 0.01850 2.66559 -0.00001 0.00002 ( 0.21301 4.00000)
1.54402 2.67433 5.07336 2.66570 -0.00005 0.00003 ( 0.21301 4.00000)
1.54402 6.24010 2.50685 2.68529 -0.00001 0.00011 ( 0.21271 4.00000)
1.54402 9.80585 7.56175 2.68535 -0.00000 -0.00006 ( 0.21271 4.00000)
0.00000 5.34865 0.01850 2.66563 -0.00003 0.00005 ( 0.21301 4.00000)
0.00000 5.34865 5.07336 2.66576 0.00001 0.00002 ( 0.21301 4.00000)
0.00000 8.91442 2.50685 2.68530 0.00000 0.00007 ( 0.21271 4.00000)
0.00000 7.13153 7.56175 2.68534 0.00005 -0.00001 ( 0.21271 4.00000)
1.54402 8.02298 0.01850 2.66560 -0.00006 0.00008 ( 0.21301 4.00000)
1.54402 8.02298 5.07336 2.66571 -0.00009 0.00000 ( 0.21301 4.00000)
4.63208 0.89144 2.50685 2.68530 0.00003 0.00006 ( 0.21271 4.00000)
4.63208 4.45720 7.56175 2.68531 0.00002 0.00003 ( 0.21271 4.00000)
3.08805 0.00000 0.01850 2.66571 0.00004 0.00002 ( 0.21301 4.00000)
3.08805 0.00000 5.07336 2.66558 -0.00003 -0.00003 ( 0.21301 4.00000)
3.08805 3.56577 2.50685 2.68536 0.00001 0.00004 ( 0.21271 4.00000)
3.08805 1.78288 7.56175 2.68532 -0.00000 -0.00009 ( 0.21271 4.00000)
4.63208 2.67433 0.01850 2.66571 0.00001 0.00007 ( 0.21301 4.00000)
4.63208 2.67433 5.07336 2.66564 0.00006 0.00004 ( 0.21301 4.00000)
4.63208 6.24010 2.50685 2.68521 -0.00004 0.00002 ( 0.21271 4.00000)
4.63208 9.80585 7.56175 2.68531 -0.00001 -0.00001 ( 0.21271 4.00000)
3.08805 5.34865 0.01850 2.66570 -0.00006 0.00013 ( 0.21301 4.00000)
3.08805 5.34865 5.07336 2.66567 -0.00003 -0.00001 ( 0.21301 4.00000)
3.08805 8.91442 2.50685 2.68525 -0.00000 0.00011 ( 0.21271 4.00000)
3.08805 7.13153 7.56175 2.68529 0.00000 -0.00004 ( 0.21271 4.00000)
4.63208 8.02298 0.01850 2.66567 0.00004 -0.00004 ( 0.21301 4.00000)
4.63208 8.02298 5.07336 2.66564 0.00004 -0.00006 ( 0.21301 4.00000)
7.72012 0.89144 2.50685 2.68531 0.00003 0.00003 ( 0.21271 4.00000)
7.72012 4.45720 7.56175 2.68526 0.00004 -0.00005 ( 0.21271 4.00000)
6.17610 0.00000 0.01850 2.66566 -0.00003 0.00001 ( 0.21301 4.00000)
6.17610 0.00000 5.07336 2.66575 0.00002 0.00001 ( 0.21301 4.00000)
6.17610 3.56577 2.50685 2.68534 -0.00003 0.00006 ( 0.21271 4.00000)
6.17610 1.78288 7.56175 2.68536 -0.00001 0.00000 ( 0.21271 4.00000)
7.72012 2.67433 0.01850 2.66566 -0.00008 0.00012 ( 0.21301 4.00000)
7.72012 2.67433 5.07336 2.66573 0.00000 -0.00005 ( 0.21301 4.00000)
7.72012 6.24010 2.50685 2.68525 0.00002 0.00011 ( 0.21271 4.00000)
7.72012 9.80585 7.56175 2.68531 -0.00004 -0.00004 ( 0.21271 4.00000)
6.17610 5.34865 0.01850 2.66568 -0.00008 -0.00003 ( 0.21301 4.00000)
6.17610 5.34865 5.07336 2.66578 0.00002 -0.00001 ( 0.21301 4.00000)
6.17610 8.91442 2.50685 2.68527 0.00002 0.00009 ( 0.21271 4.00000)
6.17610 7.13153 7.56175 2.68536 0.00004 -0.00004 ( 0.21271 4.00000)
7.72012 8.02298 0.01850 2.66565 0.00001 0.00002 ( 0.21301 4.00000)
7.72012 8.02298 5.07336 2.66567 -0.00012 0.00000 ( 0.21301 4.00000)
10.80818 0.89144 2.50685 2.68524 0.00006 0.00003 ( 0.21271 4.00000)
10.80818 4.45720 7.56175 2.68529 0.00001 -0.00001 ( 0.21271 4.00000)
9.26415 0.00000 0.01850 2.66570 0.00001 0.00007 ( 0.21301 4.00000)
9.26415 0.00000 5.07336 2.66568 -0.00003 -0.00002 ( 0.21301 4.00000)
9.26415 3.56577 2.50685 2.68531 0.00004 0.00002 ( 0.21271 4.00000)
9.26415 1.78288 7.56175 2.68525 -0.00002 -0.00005 ( 0.21271 4.00000)
10.80818 2.67433 0.01850 2.66566 0.00005 0.00003 ( 0.21301 4.00000)
10.80818 2.67433 5.07336 2.66570 0.00003 -0.00006 ( 0.21301 4.00000)
10.80818 6.24010 2.50685 2.68529 -0.00000 0.00001 ( 0.21271 4.00000)
10.80818 9.80585 7.56175 2.68530 -0.00005 0.00003 ( 0.21271 4.00000)
9.26415 5.34865 0.01850 2.66570 0.00001 0.00008 ( 0.21301 4.00000)
9.26415 5.34865 5.07336 2.66570 -0.00005 -0.00007 ( 0.21301 4.00000)
9.26415 8.91442 2.50685 2.68532 0.00004 0.00006 ( 0.21271 4.00000)
9.26415 7.13153 7.56175 2.68526 0.00000 -0.00009 ( 0.21271 4.00000)
10.80818 8.02298 0.01850 2.66568 0.00001 -0.00001 ( 0.21301 4.00000)
10.80818 8.02298 5.07336 2.66571 0.00000 -0.00004 ( 0.21301 4.00000)
1.54402 0.89144 4.42765 -2.69092 -0.00014 0.00012 ( -0.08858 4.00000)
1.54402 4.45721 9.48255 -2.69127 -0.00007 -0.00008 ( -0.08858 4.00000)
0.00000 0.00000 1.89254 -2.65668 0.00006 0.00001 ( -0.09073 4.00000)
0.00000 0.00000 6.94744 -2.65645 -0.00015 0.00003 ( -0.09073 4.00000)
0.00000 3.56576 4.42765 -2.69088 -0.00006 0.00009 ( -0.08858 4.00000)
0.00000 1.78289 9.48255 -2.69118 -0.00014 0.00000 ( -0.08858 4.00000)
1.54402 2.67433 1.89254 -2.65661 -0.00001 0.00007 ( -0.09073 4.00000)
1.54402 2.67433 6.94744 -2.65640 -0.00015 -0.00002 ( -0.09073 4.00000)
1.54402 6.24009 4.42765 -2.69096 0.00018 0.00009 ( -0.08858 4.00000)
1.54402 9.80586 9.48255 -2.69120 -0.00005 -0.00006 ( -0.08858 4.00000)
0.00000 5.34865 1.89254 -2.65667 0.00011 0.00005 ( -0.09073 4.00000)
0.00000 5.34865 6.94744 -2.65634 -0.00007 0.00005 ( -0.09073 4.00000)
0.00000 8.91441 4.42765 -2.69092 -0.00018 0.00006 ( -0.08858 4.00000)
0.00000 7.13154 9.48255 -2.69117 0.00001 0.00004 ( -0.08858 4.00000)
1.54402 8.02298 1.89254 -2.65664 0.00006 0.00014 ( -0.09073 4.00000)
1.54402 8.02298 6.94744 -2.65637 -0.00012 0.00003 ( -0.09073 4.00000)
4.63208 0.89144 4.42765 -2.69095 0.00004 -0.00010 ( -0.08858 4.00000)
4.63208 4.45721 9.48255 -2.69121 -0.00005 0.00004 ( -0.08858 4.00000)
3.08805 0.00000 1.89254 -2.65658 -0.00006 0.00016 ( -0.09073 4.00000)
3.08805 0.00000 6.94744 -2.65647 0.00012 -0.00003 ( -0.09073 4.00000)
3.08805 3.56576 4.42765 -2.69093 0.00020 0.00002 ( -0.08858 4.00000)
3.08805 1.78289 9.48255 -2.69122 -0.00014 0.00009 ( -0.08858 4.00000)
4.63208 2.67433 1.89254 -2.65669 -0.00002 0.00006 ( -0.09073 4.00000)
4.63208 2.67433 6.94744 -2.65653 0.00005 -0.00003 ( -0.09073 4.00000)
4.63208 6.24009 4.42765 -2.69107 0.00012 0.00005 ( -0.08858 4.00000)
4.63208 9.80586 9.48255 -2.69124 -0.00007 0.00013 ( -0.08858 4.00000)
3.08805 5.34865 1.89254 -2.65663 -0.00013 0.00004 ( -0.09073 4.00000)
3.08805 5.34865 6.94744 -2.65646 0.00010 0.00005 ( -0.09073 4.00000)
3.08805 8.91441 4.42765 -2.69088 0.00010 0.00003 ( -0.08858 4.00000)
3.08805 7.13154 9.48255 -2.69118 0.00004 -0.00003 ( -0.08858 4.00000)
4.63208 8.02298 1.89254 -2.65663 0.00004 0.00002 ( -0.09073 4.00000)
4.63208 8.02298 6.94744 -2.65643 0.00006 0.00008 ( -0.09073 4.00000)
7.72012 0.89144 4.42765 -2.69092 -0.00005 0.00006 ( -0.08858 4.00000)
7.72012 4.45721 9.48255 -2.69127 0.00009 -0.00006 ( -0.08858 4.00000)
6.17610 0.00000 1.89254 -2.65665 0.00009 0.00004 ( -0.09073 4.00000)
6.17610 0.00000 6.94744 -2.65644 -0.00008 0.00008 ( -0.09073 4.00000)
6.17610 3.56576 4.42765 -2.69084 -0.00009 0.00000 ( -0.08858 4.00000)
6.17610 1.78289 9.48255 -2.69118 -0.00003 0.00001 ( -0.08858 4.00000)
7.72012 2.67433 1.89254 -2.65670 0.00006 -0.00004 ( -0.09073 4.00000)
7.72012 2.67433 6.94744 -2.65644 -0.00011 -0.00004 ( -0.09073 4.00000)
7.72012 6.24009 4.42765 -2.69101 0.00007 0.00010 ( -0.08858 4.00000)
7.72012 9.80586 9.48255 -2.69123 -0.00016 0.00004 ( -0.08858 4.00000)
6.17610 5.34865 1.89254 -2.65661 0.00003 0.00011 ( -0.09073 4.00000)
6.17610 5.34865 6.94744 -2.65631 -0.00007 -0.00001 ( -0.09073 4.00000)
6.17610 8.91441 4.42765 -2.69084 -0.00020 0.00009 ( -0.08858 4.00000)
6.17610 7.13154 9.48255 -2.69119 0.00003 0.00001 ( -0.08858 4.00000)
7.72012 8.02298 1.89254 -2.65657 0.00001 0.00009 ( -0.09073 4.00000)
7.72012 8.02298 6.94744 -2.65632 -0.00003 0.00007 ( -0.09073 4.00000)
10.80818 0.89144 4.42765 -2.69090 0.00005 -0.00011 ( -0.08858 4.00000)
10.80818 4.45721 9.48255 -2.69131 -0.00018 0.00016 ( -0.08858 4.00000)
9.26415 0.00000 1.89254 -2.65662 0.00003 0.00010 ( -0.09073 4.00000)
9.26415 0.00000 6.94744 -2.65648 0.00016 0.00002 ( -0.09073 4.00000)
9.26415 3.56576 4.42765 -2.69095 0.00011 -0.00011 ( -0.08858 4.00000)
9.26415 1.78289 9.48255 -2.69126 -0.00006 0.00007 ( -0.08858 4.00000)
10.80818 2.67433 1.89254 -2.65663 -0.00010 0.00003 ( -0.09073 4.00000)
10.80818 2.67433 6.94744 -2.65648 0.00008 0.00011 ( -0.09073 4.00000)
10.80818 6.24009 4.42765 -2.69094 0.00010 0.00001 ( -0.08858 4.00000)
10.80818 9.80586 9.48255 -2.69115 -0.00005 -0.00005 ( -0.08858 4.00000)
9.26415 5.34865 1.89254 -2.65653 -0.00017 0.00004 ( -0.09073 4.00000)
9.26415 5.34865 6.94744 -2.65641 0.00000 0.00002 ( -0.09073 4.00000)
9.26415 8.91441 4.42765 -2.69078 0.00009 -0.00002 ( -0.08858 4.00000)
9.26415 7.13154 9.48255 -2.69116 -0.00018 0.00002 ( -0.08858 4.00000)
10.80818 8.02298 1.89254 -2.65674 0.00003 0.00001 ( -0.09073 4.00000)
10.80818 8.02298 6.94744 -2.65642 0.00011 -0.00001 ( -0.09073 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.10832 -0.00081 0.00286
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 6.4536: real time 6.4784
HAMIL1: cpu time 8.6692: real time 8.6980
LRDIAG: cpu time 4.7680: real time 4.7748
LRDIIS: cpu time 17.3419: real time 17.3685
LRDIAG: cpu time 6.0269: real time 6.0336
--------------------------------------------
LOOP: cpu time 43.2600: real time 43.3536
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 = -22.50474973
---------------------------------------------------
free energy TOTEN = -22.50474973 eV
energy without entropy = -22.50474973
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 4.5860: real time 4.5947
HAMIL1: cpu time 6.5391: real time 6.5532
LRDIAG: cpu time 4.0232: real time 4.0286
LRDIIS: cpu time 15.0314: real time 15.0566
LRDIAG: cpu time 5.9221: real time 5.9305
MIXING: cpu time 0.0748: real time 0.0751
--------------------------------------------
LOOP: cpu time 40.0849: real time 40.1547
Broyden mixing:
rms(total) = 0.69594E+00 rms(broyden)= 0.69564E+00
rms(prec ) = 0.82008E+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 = -23.09814434
---------------------------------------------------
free energy TOTEN = -23.09814434 eV
energy without entropy = -23.09814434
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 5.7340: real time 5.7441
HAMIL1: cpu time 7.3478: real time 7.3633
LRDIAG: cpu time 4.5440: real time 4.5491
LRDIIS: cpu time 15.1303: real time 15.1599
LRDIAG: cpu time 2.7428: real time 2.7442
MIXING: cpu time 0.0697: real time 0.0698
--------------------------------------------
LOOP: cpu time 38.8334: real time 38.8980
Broyden mixing:
rms(total) = 0.41088E+00 rms(broyden)= 0.41086E+00
rms(prec ) = 0.47804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3593
2.3593
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43812952
-V(xc)+E(xc) XCENC = 0.25264153
PAW double counting = 1.95227325 -1.95011106
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.26536237
---------------------------------------------------
free energy TOTEN = -22.44868818 eV
energy without entropy = -22.44868818
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 4.5592: real time 4.5694
HAMIL1: cpu time 7.5849: real time 7.5997
LRDIAG: cpu time 4.5946: real time 4.5974
LRDIIS: cpu time 16.0599: real time 16.0896
LRDIAG: cpu time 4.0758: real time 4.0773
MIXING: cpu time 0.0566: real time 0.0566
--------------------------------------------
LOOP: cpu time 38.9347: real time 38.9942
Broyden mixing:
rms(total) = 0.63951E-01 rms(broyden)= 0.63945E-01
rms(prec ) = 0.72646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2191
2.0583 2.3798
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.32931688
-V(xc)+E(xc) XCENC = 1.41739114
PAW double counting = 10.45911819 -10.44577447
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.45975291
---------------------------------------------------
free energy TOTEN = -22.35833493 eV
energy without entropy = -22.35833493
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 4.8133: real time 4.8207
HAMIL1: cpu time 8.8108: real time 8.8299
LRDIAG: cpu time 4.2400: real time 4.2453
LRDIIS: cpu time 15.1758: real time 15.2071
LRDIAG: cpu time 3.6992: real time 3.7049
MIXING: cpu time 0.0565: real time 0.0566
--------------------------------------------
LOOP: cpu time 40.0803: real time 40.1530
Broyden mixing:
rms(total) = 0.76735E-02 rms(broyden)= 0.76716E-02
rms(prec ) = 0.83831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0136
1.4781 2.4665 2.0961
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40528824
-V(xc)+E(xc) XCENC = 1.54840702
PAW double counting = 10.36636179 -10.35086216
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55266656
---------------------------------------------------
free energy TOTEN = -22.39404815 eV
energy without entropy = -22.39404815
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 4.1752: real time 4.1815
HAMIL1: cpu time 8.2756: real time 8.2890
LRDIAG: cpu time 4.7903: real time 4.7968
LRDIIS: cpu time 16.5254: real time 16.5530
LRDIAG: cpu time 3.9401: real time 3.9420
MIXING: cpu time 0.0643: real time 0.0644
--------------------------------------------
LOOP: cpu time 41.6512: real time 41.7096
Broyden mixing:
rms(total) = 0.37364E-02 rms(broyden)= 0.37358E-02
rms(prec ) = 0.40154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1033
1.0483 2.9957 1.8620 2.5072
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41751389
-V(xc)+E(xc) XCENC = 1.56188468
PAW double counting = 10.16172228 -10.14626893
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55889457
---------------------------------------------------
free energy TOTEN = -22.39907043 eV
energy without entropy = -22.39907043
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 4.4402: real time 4.4481
HAMIL1: cpu time 5.9081: real time 5.9218
LRDIAG: cpu time 4.0333: real time 4.0382
LRDIIS: cpu time 15.7885: real time 15.8212
LRDIAG: cpu time 4.3374: real time 4.3426
MIXING: cpu time 0.0964: real time 0.0965
--------------------------------------------
LOOP: cpu time 38.6589: real time 38.7270
Broyden mixing:
rms(total) = 0.74925E-03 rms(broyden)= 0.74901E-03
rms(prec ) = 0.89071E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8662
2.8177 2.4307 1.9787 0.9459 1.1579
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42094295
-V(xc)+E(xc) XCENC = 1.56834825
PAW double counting = 9.96032736 -9.94496995
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.56526877
---------------------------------------------------
free energy TOTEN = -22.40250606 eV
energy without entropy = -22.40250606
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 5.8981: real time 5.9011
HAMIL1: cpu time 7.3984: real time 7.4063
LRDIAG: cpu time 4.5836: real time 4.5867
LRDIIS: cpu time 16.4845: real time 16.4978
LRDIAG: cpu time 3.6703: real time 3.6730
MIXING: cpu time 0.0633: real time 0.0636
--------------------------------------------
LOOP: cpu time 41.3596: real time 41.3929
Broyden mixing:
rms(total) = 0.21330E-03 rms(broyden)= 0.21319E-03
rms(prec ) = 0.24902E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8566
2.9031 2.4567 1.9100 1.9100 0.9798 0.9798
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42372199
-V(xc)+E(xc) XCENC = 1.56916086
PAW double counting = 9.98409995 -9.96873429
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.56319143
---------------------------------------------------
free energy TOTEN = -22.40238690 eV
energy without entropy = -22.40238690
----------------------------------------- Iteration 2( 9) ---------------------------------------
POT+DIJ: cpu time 4.5366: real time 4.5462
HAMIL1: cpu time 7.6399: real time 7.6484
LRDIAG: cpu time 4.4735: real time 4.4751
LRDIIS: cpu time 16.3923: real time 16.4147
LRDIAG: cpu time 3.8209: real time 3.8232
MIXING: cpu time 0.1021: real time 0.1022
--------------------------------------------
LOOP: cpu time 41.2132: real time 41.2635
Broyden mixing:
rms(total) = 0.57286E-04 rms(broyden)= 0.57265E-04
rms(prec ) = 0.62453E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8172
2.8853 2.4954 2.2973 1.9075 1.1804 1.0287 0.9257
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42329028
-V(xc)+E(xc) XCENC = 1.56914009
PAW double counting = 9.98393724 -9.96856393
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.56368452
---------------------------------------------------
free energy TOTEN = -22.40246141 eV
energy without entropy = -22.40246141
----------------------------------------- Iteration 2( 10) ---------------------------------------
POT+DIJ: cpu time 5.5576: real time 5.5647
HAMIL1: cpu time 6.9961: real time 7.0066
LRDIAG: cpu time 3.6495: real time 3.6534
LRDIIS: cpu time 16.5532: real time 16.5805
LRDIAG: cpu time 3.9567: real time 3.9585
MIXING: cpu time 0.0768: real time 0.0769
--------------------------------------------
LOOP: cpu time 38.6376: real time 38.6894
Broyden mixing:
rms(total) = 0.20876E-04 rms(broyden)= 0.20872E-04
rms(prec ) = 0.22898E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8194
2.9037 2.4903 2.4903 2.0285 1.6509 1.0726 0.9595 0.9595
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42330439
-V(xc)+E(xc) XCENC = 1.56912357
PAW double counting = 9.98521752 -9.96984318
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.56365965
---------------------------------------------------
free energy TOTEN = -22.40246613 eV
energy without entropy = -22.40246613
----------------------------------------- Iteration 2( 11) ---------------------------------------
POT+DIJ: cpu time 5.1142: real time 5.1215
HAMIL1: cpu time 7.7128: real time 7.7283
LRDIAG: cpu time 3.8977: real time 3.9021
LRDIIS: cpu time 17.2235: real time 17.2487
LRDIAG: cpu time 3.7586: real time 3.7613
MIXING: cpu time 0.0704: real time 0.0704
--------------------------------------------
LOOP: cpu time 41.0148: real time 41.0734
Broyden mixing:
rms(total) = 0.86248E-05 rms(broyden)= 0.86236E-05
rms(prec ) = 0.10271E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7883
2.9233 2.7303 2.4522 2.0949 1.8841 1.1504 1.0287 0.9675 0.8632
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42328809
-V(xc)+E(xc) XCENC = 1.56913228
PAW double counting = 9.98622820 -9.97085258
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.56368899
---------------------------------------------------
free energy TOTEN = -22.40246918 eV
energy without entropy = -22.40246918
----------------------------------------- Iteration 2( 12) ---------------------------------------
POT+DIJ: cpu time 4.4163: real time 4.4231
HAMIL1: cpu time 7.2944: real time 7.3083
LRDIAG: cpu time 3.9916: real time 3.9948
LRDIIS: cpu time 19.3458: real time 19.3715
LRDIAG: cpu time 4.1034: real time 4.1033
MIXING: cpu time 0.0527: real time 0.0528
--------------------------------------------
LOOP: cpu time 42.5788: real time 42.6291
Broyden mixing:
rms(total) = 0.18528E-05 rms(broyden)= 0.18518E-05
rms(prec ) = 0.20984E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7217
2.9232 2.7029 2.4396 2.1556 1.8844 1.1494 1.1494 0.9510 0.9308 0.9308
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42329263
-V(xc)+E(xc) XCENC = 1.56913020
PAW double counting = 9.98625502 -9.97087964
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.56368279
---------------------------------------------------
free energy TOTEN = -22.40246984 eV
energy without entropy = -22.40246984
----------------------------------------- Iteration 2( 13) ---------------------------------------
POT+DIJ: cpu time 5.1561: real time 5.1608
HAMIL1: cpu time 7.8461: real time 7.8570
LRDIAG: cpu time 4.0440: real time 4.0483
LRDIIS: cpu time 18.0351: real time 18.0647
LRDIAG: cpu time 3.6626: real time 3.6633
MIXING: cpu time 0.0814: real time 0.0815
--------------------------------------------
LOOP: cpu time 43.1574: real time 43.2109
Broyden mixing:
rms(total) = 0.13454E-05 rms(broyden)= 0.13452E-05
rms(prec ) = 0.15631E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6740
2.9311 2.7136 2.4380 2.2154 1.8843 1.4507 1.1901 0.9795 0.9795 0.9402
0.6918
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42329344
-V(xc)+E(xc) XCENC = 1.56913034
PAW double counting = 9.98625051 -9.97087519
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.56368216
---------------------------------------------------
free energy TOTEN = -22.40246994 eV
energy without entropy = -22.40246994
----------------------------------------- Iteration 2( 14) ---------------------------------------
POT+DIJ: cpu time 4.6216: real time 4.6261
HAMIL1: cpu time 7.2946: real time 7.3084
LRDIAG: cpu time 4.9761: real time 4.9814
LRDIIS: cpu time 19.6225: real time 19.6510
LRDIAG: cpu time 2.8693: real time 2.8692
MIXING: cpu time 0.0580: real time 0.0584
--------------------------------------------
LOOP: cpu time 42.7110: real time 42.7661
Broyden mixing:
rms(total) = 0.68071E-06 rms(broyden)= 0.68058E-06
rms(prec ) = 0.75592E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6159
2.9308 2.7203 2.4418 2.2402 1.8828 1.5947 1.2145 1.0061 1.0061 0.9405
0.7477 0.6650
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42329484
-V(xc)+E(xc) XCENC = 1.56913065
PAW double counting = 9.98625722 -9.97088192
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.56368108
---------------------------------------------------
free energy TOTEN = -22.40246998 eV
energy without entropy = -22.40246998
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.000 44.406 -0.000
dielectric tensor component 2 : 0.000 7.015 -0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0220: real time 0.0220
FORNL : cpu time 5.8125: real time 5.8128
STRESS: cpu time 14.3389: real time 14.3526
FORCOR: cpu time 0.0360: real time 0.0361
OFIELD: cpu time 0.0123: real time 0.0123
FORLOC: cpu time 0.0161: real time 0.0161
FORNL : cpu time 5.8504: real time 5.8505
STRESS: cpu time 14.3054: real time 14.3186
FORCOR: cpu time 0.0383: real time 0.0384
OFIELD: cpu time 0.0093: real time 0.0092
FORNLD: cpu time 825.8607: real time 827.1195
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
0.00010 0.00012 0.00019 ( -0.00003 0.00000 -0.00000)
0.00013 0.00060 48.58210 ( 0.00000 -0.00001 1.91311)
0.00021 48.58212 0.00079 ( -0.00000 1.91311 -0.00001)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
0.00000 0.00000 0.00000
0.00000 0.00001 0.58267
0.00000 0.58267 0.00001
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.89144 2.50685 0.00010 2.68545 -0.00003 ( 0.21271 4.00000)
1.54402 4.45720 7.56175 0.00007 2.68552 0.00001 ( 0.21271 4.00000)
0.00000 0.00000 0.01850 0.00006 2.66578 0.00006 ( 0.21301 4.00000)
0.00000 0.00000 5.07336 -0.00007 2.66582 -0.00015 ( 0.21301 4.00000)
0.00000 3.56577 2.50685 0.00007 2.68546 0.00004 ( 0.21271 4.00000)
0.00000 1.78288 7.56175 0.00002 2.68542 -0.00002 ( 0.21271 4.00000)
1.54402 2.67433 0.01850 0.00009 2.66585 -0.00001 ( 0.21301 4.00000)
1.54402 2.67433 5.07336 -0.00008 2.66595 -0.00007 ( 0.21301 4.00000)
1.54402 6.24010 2.50685 -0.00006 2.68546 0.00002 ( 0.21271 4.00000)
1.54402 9.80585 7.56175 0.00009 2.68548 0.00010 ( 0.21271 4.00000)
0.00000 5.34865 0.01850 0.00010 2.66583 -0.00002 ( 0.21301 4.00000)
0.00000 5.34865 5.07336 -0.00013 2.66591 -0.00012 ( 0.21301 4.00000)
0.00000 8.91442 2.50685 0.00007 2.68543 0.00004 ( 0.21271 4.00000)
0.00000 7.13153 7.56175 0.00003 2.68543 0.00003 ( 0.21271 4.00000)
1.54402 8.02298 0.01850 0.00002 2.66588 -0.00005 ( 0.21301 4.00000)
1.54402 8.02298 5.07336 -0.00005 2.66593 -0.00006 ( 0.21301 4.00000)
4.63208 0.89144 2.50685 -0.00002 2.68545 0.00009 ( 0.21271 4.00000)
4.63208 4.45720 7.56175 -0.00007 2.68542 0.00001 ( 0.21271 4.00000)
3.08805 0.00000 0.01850 -0.00007 2.66588 0.00005 ( 0.21301 4.00000)
3.08805 0.00000 5.07336 0.00009 2.66595 0.00003 ( 0.21301 4.00000)
3.08805 3.56577 2.50685 -0.00002 2.68546 0.00007 ( 0.21271 4.00000)
3.08805 1.78288 7.56175 -0.00003 2.68542 0.00004 ( 0.21271 4.00000)
4.63208 2.67433 0.01850 -0.00006 2.66582 0.00002 ( 0.21301 4.00000)
4.63208 2.67433 5.07336 -0.00009 2.66585 -0.00005 ( 0.21301 4.00000)
4.63208 6.24010 2.50685 -0.00002 2.68547 0.00004 ( 0.21271 4.00000)
4.63208 9.80585 7.56175 -0.00004 2.68549 -0.00001 ( 0.21271 4.00000)
3.08805 5.34865 0.01850 -0.00004 2.66582 0.00006 ( 0.21301 4.00000)
3.08805 5.34865 5.07336 0.00004 2.66582 0.00001 ( 0.21301 4.00000)
3.08805 8.91442 2.50685 -0.00002 2.68547 -0.00004 ( 0.21271 4.00000)
3.08805 7.13153 7.56175 0.00000 2.68546 0.00005 ( 0.21271 4.00000)
4.63208 8.02298 0.01850 -0.00006 2.66582 0.00000 ( 0.21301 4.00000)
4.63208 8.02298 5.07336 0.00004 2.66591 -0.00006 ( 0.21301 4.00000)
7.72012 0.89144 2.50685 -0.00006 2.68543 -0.00002 ( 0.21271 4.00000)
7.72012 4.45720 7.56175 0.00003 2.68547 0.00003 ( 0.21271 4.00000)
6.17610 0.00000 0.01850 -0.00001 2.66581 -0.00007 ( 0.21301 4.00000)
6.17610 0.00000 5.07336 -0.00017 2.66592 -0.00009 ( 0.21301 4.00000)
6.17610 3.56577 2.50685 -0.00003 2.68545 0.00008 ( 0.21271 4.00000)
6.17610 1.78288 7.56175 -0.00000 2.68540 -0.00002 ( 0.21271 4.00000)
7.72012 2.67433 0.01850 0.00001 2.66581 -0.00008 ( 0.21301 4.00000)
7.72012 2.67433 5.07336 -0.00007 2.66584 -0.00005 ( 0.21301 4.00000)
7.72012 6.24010 2.50685 0.00001 2.68546 -0.00002 ( 0.21271 4.00000)
7.72012 9.80585 7.56175 -0.00004 2.68548 0.00009 ( 0.21271 4.00000)
6.17610 5.34865 0.01850 0.00006 2.66573 -0.00001 ( 0.21301 4.00000)
6.17610 5.34865 5.07336 -0.00004 2.66587 -0.00015 ( 0.21301 4.00000)
6.17610 8.91442 2.50685 0.00005 2.68543 0.00000 ( 0.21271 4.00000)
6.17610 7.13153 7.56175 -0.00002 2.68546 0.00006 ( 0.21271 4.00000)
7.72012 8.02298 0.01850 0.00006 2.66582 -0.00003 ( 0.21301 4.00000)
7.72012 8.02298 5.07336 -0.00005 2.66593 -0.00003 ( 0.21301 4.00000)
10.80818 0.89144 2.50685 0.00002 2.68546 -0.00001 ( 0.21271 4.00000)
10.80818 4.45720 7.56175 -0.00004 2.68545 -0.00002 ( 0.21271 4.00000)
9.26415 0.00000 0.01850 -0.00011 2.66586 0.00006 ( 0.21301 4.00000)
9.26415 0.00000 5.07336 0.00005 2.66594 0.00005 ( 0.21301 4.00000)
9.26415 3.56577 2.50685 -0.00000 2.68546 0.00001 ( 0.21271 4.00000)
9.26415 1.78288 7.56175 -0.00000 2.68551 0.00002 ( 0.21271 4.00000)
10.80818 2.67433 0.01850 -0.00012 2.66581 0.00006 ( 0.21301 4.00000)
10.80818 2.67433 5.07336 0.00001 2.66589 -0.00011 ( 0.21301 4.00000)
10.80818 6.24010 2.50685 -0.00003 2.68543 0.00003 ( 0.21271 4.00000)
10.80818 9.80585 7.56175 0.00002 2.68544 -0.00001 ( 0.21271 4.00000)
9.26415 5.34865 0.01850 -0.00008 2.66580 0.00006 ( 0.21301 4.00000)
9.26415 5.34865 5.07336 0.00006 2.66595 -0.00000 ( 0.21301 4.00000)
9.26415 8.91442 2.50685 -0.00001 2.68541 -0.00004 ( 0.21271 4.00000)
9.26415 7.13153 7.56175 -0.00002 2.68550 -0.00008 ( 0.21271 4.00000)
10.80818 8.02298 0.01850 -0.00004 2.66581 0.00006 ( 0.21301 4.00000)
10.80818 8.02298 5.07336 0.00003 2.66584 0.00002 ( 0.21301 4.00000)
1.54402 0.89144 4.42765 -0.00001 -2.69058 0.00000 ( -0.08858 4.00000)
1.54402 4.45721 9.48255 -0.00003 -2.69047 0.00001 ( -0.08858 4.00000)
0.00000 0.00000 1.89254 -0.00003 -2.65619 0.00006 ( -0.09073 4.00000)
0.00000 0.00000 6.94744 -0.00005 -2.65616 0.00002 ( -0.09073 4.00000)
0.00000 3.56576 4.42765 0.00005 -2.69045 0.00007 ( -0.08858 4.00000)
0.00000 1.78289 9.48255 -0.00002 -2.69048 -0.00005 ( -0.08858 4.00000)
1.54402 2.67433 1.89254 -0.00004 -2.65615 0.00006 ( -0.09073 4.00000)
1.54402 2.67433 6.94744 0.00010 -2.65621 0.00010 ( -0.09073 4.00000)
1.54402 6.24009 4.42765 0.00000 -2.69052 0.00005 ( -0.08858 4.00000)
1.54402 9.80586 9.48255 0.00001 -2.69052 -0.00014 ( -0.08858 4.00000)
0.00000 5.34865 1.89254 0.00016 -2.65628 0.00004 ( -0.09073 4.00000)
0.00000 5.34865 6.94744 -0.00002 -2.65618 0.00005 ( -0.09073 4.00000)
0.00000 8.91441 4.42765 0.00007 -2.69043 0.00001 ( -0.08858 4.00000)
0.00000 7.13154 9.48255 0.00004 -2.69055 -0.00007 ( -0.08858 4.00000)
1.54402 8.02298 1.89254 -0.00012 -2.65620 0.00005 ( -0.09073 4.00000)
1.54402 8.02298 6.94744 0.00001 -2.65616 0.00006 ( -0.09073 4.00000)
4.63208 0.89144 4.42765 0.00004 -2.69054 0.00016 ( -0.08858 4.00000)
4.63208 4.45721 9.48255 -0.00011 -2.69054 0.00012 ( -0.08858 4.00000)
3.08805 0.00000 1.89254 -0.00017 -2.65624 -0.00000 ( -0.09073 4.00000)
3.08805 0.00000 6.94744 0.00003 -2.65625 0.00004 ( -0.09073 4.00000)
3.08805 3.56576 4.42765 0.00012 -2.69069 -0.00001 ( -0.08858 4.00000)
3.08805 1.78289 9.48255 -0.00014 -2.69043 0.00014 ( -0.08858 4.00000)
4.63208 2.67433 1.89254 0.00007 -2.65623 0.00008 ( -0.09073 4.00000)
4.63208 2.67433 6.94744 0.00004 -2.65619 -0.00011 ( -0.09073 4.00000)
4.63208 6.24009 4.42765 0.00009 -2.69063 -0.00007 ( -0.08858 4.00000)
4.63208 9.80586 9.48255 -0.00002 -2.69033 -0.00003 ( -0.08858 4.00000)
3.08805 5.34865 1.89254 -0.00004 -2.65619 0.00006 ( -0.09073 4.00000)
3.08805 5.34865 6.94744 0.00006 -2.65620 -0.00010 ( -0.09073 4.00000)
3.08805 8.91441 4.42765 0.00013 -2.69070 0.00000 ( -0.08858 4.00000)
3.08805 7.13154 9.48255 -0.00003 -2.69045 -0.00007 ( -0.08858 4.00000)
4.63208 8.02298 1.89254 0.00001 -2.65623 -0.00006 ( -0.09073 4.00000)
4.63208 8.02298 6.94744 0.00005 -2.65619 0.00002 ( -0.09073 4.00000)
7.72012 0.89144 4.42765 -0.00005 -2.69038 0.00012 ( -0.08858 4.00000)
7.72012 4.45721 9.48255 -0.00014 -2.69053 -0.00009 ( -0.08858 4.00000)
6.17610 0.00000 1.89254 0.00015 -2.65629 0.00013 ( -0.09073 4.00000)
6.17610 0.00000 6.94744 -0.00003 -2.65619 0.00013 ( -0.09073 4.00000)
6.17610 3.56576 4.42765 0.00015 -2.69039 -0.00001 ( -0.08858 4.00000)
6.17610 1.78289 9.48255 -0.00006 -2.69060 0.00000 ( -0.08858 4.00000)
7.72012 2.67433 1.89254 -0.00008 -2.65617 0.00002 ( -0.09073 4.00000)
7.72012 2.67433 6.94744 0.00010 -2.65631 0.00006 ( -0.09073 4.00000)
7.72012 6.24009 4.42765 -0.00007 -2.69057 0.00013 ( -0.08858 4.00000)
7.72012 9.80586 9.48255 -0.00000 -2.69054 0.00002 ( -0.08858 4.00000)
6.17610 5.34865 1.89254 0.00002 -2.65617 0.00004 ( -0.09073 4.00000)
6.17610 5.34865 6.94744 -0.00004 -2.65622 0.00007 ( -0.09073 4.00000)
6.17610 8.91441 4.42765 -0.00009 -2.69040 0.00008 ( -0.08858 4.00000)
6.17610 7.13154 9.48255 -0.00004 -2.69050 -0.00019 ( -0.08858 4.00000)
7.72012 8.02298 1.89254 -0.00004 -2.65630 0.00012 ( -0.09073 4.00000)
7.72012 8.02298 6.94744 0.00009 -2.65620 0.00004 ( -0.09073 4.00000)
10.80818 0.89144 4.42765 0.00012 -2.69052 0.00006 ( -0.08858 4.00000)
10.80818 4.45721 9.48255 -0.00012 -2.69042 0.00005 ( -0.08858 4.00000)
9.26415 0.00000 1.89254 -0.00002 -2.65622 -0.00006 ( -0.09073 4.00000)
9.26415 0.00000 6.94744 0.00004 -2.65621 0.00002 ( -0.09073 4.00000)
9.26415 3.56576 4.42765 0.00014 -2.69070 -0.00000 ( -0.08858 4.00000)
9.26415 1.78289 9.48255 -0.00006 -2.69040 0.00013 ( -0.08858 4.00000)
10.80818 2.67433 1.89254 0.00005 -2.65621 0.00003 ( -0.09073 4.00000)
10.80818 2.67433 6.94744 -0.00002 -2.65611 -0.00004 ( -0.09073 4.00000)
10.80818 6.24009 4.42765 -0.00001 -2.69065 -0.00000 ( -0.08858 4.00000)
10.80818 9.80586 9.48255 -0.00002 -2.69041 0.00005 ( -0.08858 4.00000)
9.26415 5.34865 1.89254 -0.00004 -2.65618 -0.00003 ( -0.09073 4.00000)
9.26415 5.34865 6.94744 0.00001 -2.65634 -0.00013 ( -0.09073 4.00000)
9.26415 8.91441 4.42765 -0.00004 -2.69069 -0.00005 ( -0.08858 4.00000)
9.26415 7.13154 9.48255 -0.00020 -2.69046 0.00008 ( -0.08858 4.00000)
10.80818 8.02298 1.89254 0.00003 -2.65622 -0.00006 ( -0.09073 4.00000)
10.80818 8.02298 6.94744 -0.00002 -2.65632 -0.00015 ( -0.09073 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00057 0.14664 0.00093
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 4.7785: real time 4.7990
HAMIL1: cpu time 8.7984: real time 8.8417
LRDIAG: cpu time 3.8132: real time 3.8349
LRDIIS: cpu time 22.6920: real time 22.7991
LRDIAG: cpu time 5.3656: real time 5.3711
--------------------------------------------
LOOP: cpu time 45.4481: real time 45.6463
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 = -23.41616374
---------------------------------------------------
free energy TOTEN = -23.41616374 eV
energy without entropy = -23.41616374
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 4.5229: real time 4.5319
HAMIL1: cpu time 7.1703: real time 7.1810
LRDIAG: cpu time 3.9633: real time 3.9673
LRDIIS: cpu time 14.3155: real time 14.3452
LRDIAG: cpu time 4.5236: real time 4.5302
MIXING: cpu time 0.0270: real time 0.0271
--------------------------------------------
LOOP: cpu time 36.6739: real time 36.7356
Broyden mixing:
rms(total) = 0.70179E+00 rms(broyden)= 0.70138E+00
rms(prec ) = 0.82370E+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 = -24.14836676
---------------------------------------------------
free energy TOTEN = -24.14836676 eV
energy without entropy = -24.14836676
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 4.3906: real time 4.3965
HAMIL1: cpu time 7.1895: real time 7.2013
LRDIAG: cpu time 3.9990: real time 4.0030
LRDIIS: cpu time 14.9218: real time 14.9522
LRDIAG: cpu time 2.8128: real time 2.8154
MIXING: cpu time 0.0642: real time 0.0645
--------------------------------------------
LOOP: cpu time 36.6103: real time 36.6701
Broyden mixing:
rms(total) = 0.41532E+00 rms(broyden)= 0.41530E+00
rms(prec ) = 0.48163E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3731
2.3731
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43602727
-V(xc)+E(xc) XCENC = 0.25572798
PAW double counting = 1.96931566 -1.96695036
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.34642223
---------------------------------------------------
free energy TOTEN = -23.52435622 eV
energy without entropy = -23.52435622
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 4.4816: real time 4.4926
HAMIL1: cpu time 6.9294: real time 6.9432
LRDIAG: cpu time 3.6483: real time 3.6526
LRDIIS: cpu time 14.7436: real time 14.7686
LRDIAG: cpu time 3.6746: real time 3.6777
MIXING: cpu time 0.0460: real time 0.0461
--------------------------------------------
LOOP: cpu time 36.7871: real time 36.8465
Broyden mixing:
rms(total) = 0.62552E-01 rms(broyden)= 0.62547E-01
rms(prec ) = 0.71156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2130
2.0347 2.3913
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.34363335
-V(xc)+E(xc) XCENC = 1.44573960
PAW double counting = 10.80971139 -10.79510642
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.55737495
---------------------------------------------------
free energy TOTEN = -23.44066372 eV
energy without entropy = -23.44066372
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 4.5176: real time 4.5249
HAMIL1: cpu time 7.2910: real time 7.3078
LRDIAG: cpu time 4.0093: real time 4.0127
LRDIIS: cpu time 15.3726: real time 15.4008
LRDIAG: cpu time 4.5003: real time 4.5033
MIXING: cpu time 0.0546: real time 0.0548
--------------------------------------------
LOOP: cpu time 38.6416: real time 38.7036
Broyden mixing:
rms(total) = 0.83365E-02 rms(broyden)= 0.83341E-02
rms(prec ) = 0.91923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0027
1.4699 2.4437 2.0946
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41636779
-V(xc)+E(xc) XCENC = 1.57105557
PAW double counting = 10.90124421 -10.88448995
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64535929
---------------------------------------------------
free energy TOTEN = -23.47391726 eV
energy without entropy = -23.47391726
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 4.1556: real time 4.1626
HAMIL1: cpu time 6.8637: real time 6.8779
LRDIAG: cpu time 3.4796: real time 3.4834
LRDIIS: cpu time 15.3729: real time 15.4065
LRDIAG: cpu time 3.6774: real time 3.6825
MIXING: cpu time 0.0697: real time 0.0697
--------------------------------------------
LOOP: cpu time 36.8630: real time 36.9318
Broyden mixing:
rms(total) = 0.38275E-02 rms(broyden)= 0.38266E-02
rms(prec ) = 0.41426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9522
0.9897 2.5221 2.5221 1.7751
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42686719
-V(xc)+E(xc) XCENC = 1.58348755
PAW double counting = 10.70285269 -10.68615163
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65210285
---------------------------------------------------
free energy TOTEN = -23.47878144 eV
energy without entropy = -23.47878144
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 4.5114: real time 4.5209
HAMIL1: cpu time 7.1616: real time 7.1777
LRDIAG: cpu time 3.9907: real time 3.9948
LRDIIS: cpu time 15.5869: real time 15.6171
LRDIAG: cpu time 3.3771: real time 3.3805
MIXING: cpu time 0.0343: real time 0.0344
--------------------------------------------
LOOP: cpu time 37.0755: real time 37.1411
Broyden mixing:
rms(total) = 0.98839E-03 rms(broyden)= 0.98815E-03
rms(prec ) = 0.11740E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8878
2.7852 2.4033 2.0041 0.9686 1.2778
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42988312
-V(xc)+E(xc) XCENC = 1.58857452
PAW double counting = 10.55277389 -10.53614486
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65670920
---------------------------------------------------
free energy TOTEN = -23.48138878 eV
energy without entropy = -23.48138878
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 4.1444: real time 4.1506
HAMIL1: cpu time 7.0675: real time 7.0842
LRDIAG: cpu time 4.5961: real time 4.6022
LRDIIS: cpu time 16.6517: real time 16.7015
LRDIAG: cpu time 3.9484: real time 3.9513
MIXING: cpu time 0.0738: real time 0.0740
--------------------------------------------
LOOP: cpu time 40.0713: real time 40.1576
Broyden mixing:
rms(total) = 0.23684E-03 rms(broyden)= 0.23666E-03
rms(prec ) = 0.27574E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7749
2.8801 2.4565 1.9287 1.4177 0.9833 0.9833
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43411769
-V(xc)+E(xc) XCENC = 1.59142345
PAW double counting = 10.52365567 -10.50703937
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65609949
---------------------------------------------------
free energy TOTEN = -23.48217742 eV
energy without entropy = -23.48217742
----------------------------------------- Iteration 3( 9) ---------------------------------------
POT+DIJ: cpu time 4.9921: real time 4.9997
HAMIL1: cpu time 8.2066: real time 8.2427
LRDIAG: cpu time 4.2260: real time 4.2303
LRDIIS: cpu time 16.4833: real time 16.5105
LRDIAG: cpu time 3.9370: real time 3.9401
MIXING: cpu time 0.0801: real time 0.0802
--------------------------------------------
LOOP: cpu time 41.5755: real time 41.6578
Broyden mixing:
rms(total) = 0.10710E-03 rms(broyden)= 0.10708E-03
rms(prec ) = 0.11485E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7945
2.8821 2.4328 2.1784 1.8427 1.2241 1.0843 0.9173
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43353648
-V(xc)+E(xc) XCENC = 1.59131666
PAW double counting = 10.51776794 -10.50114961
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65665586
---------------------------------------------------
free energy TOTEN = -23.48225733 eV
energy without entropy = -23.48225733
----------------------------------------- Iteration 3( 10) ---------------------------------------
POT+DIJ: cpu time 4.9884: real time 4.9968
HAMIL1: cpu time 7.8300: real time 7.8523
LRDIAG: cpu time 3.6591: real time 3.6657
LRDIIS: cpu time 17.7984: real time 17.8581
LRDIAG: cpu time 4.0025: real time 4.0063
MIXING: cpu time 0.0812: real time 0.0815
--------------------------------------------
LOOP: cpu time 41.7740: real time 41.8813
Broyden mixing:
rms(total) = 0.25997E-04 rms(broyden)= 0.25994E-04
rms(prec ) = 0.29349E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7653
2.9241 2.4935 2.3362 2.0017 1.2171 1.2171 0.9665 0.9665
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43365154
-V(xc)+E(xc) XCENC = 1.59136450
PAW double counting = 10.51962215 -10.50300004
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65660310
---------------------------------------------------
free energy TOTEN = -23.48226802 eV
energy without entropy = -23.48226802
----------------------------------------- Iteration 3( 11) ---------------------------------------
POT+DIJ: cpu time 4.1299: real time 4.1379
HAMIL1: cpu time 7.0189: real time 7.0335
LRDIAG: cpu time 4.3280: real time 4.3338
LRDIIS: cpu time 18.2739: real time 18.3289
LRDIAG: cpu time 4.0532: real time 4.0577
MIXING: cpu time 0.0854: real time 0.0856
--------------------------------------------
LOOP: cpu time 41.5095: real time 41.6016
Broyden mixing:
rms(total) = 0.12934E-04 rms(broyden)= 0.12933E-04
rms(prec ) = 0.15308E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7424
2.8963 2.6660 2.4430 1.9440 1.5329 1.1731 1.1731 0.9601 0.8930
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43359835
-V(xc)+E(xc) XCENC = 1.59135407
PAW double counting = 10.52027148 -10.50364812
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65665068
---------------------------------------------------
free energy TOTEN = -23.48227160 eV
energy without entropy = -23.48227160
----------------------------------------- Iteration 3( 12) ---------------------------------------
POT+DIJ: cpu time 5.0056: real time 5.0125
HAMIL1: cpu time 7.8491: real time 7.8664
LRDIAG: cpu time 4.4912: real time 4.4972
LRDIIS: cpu time 18.6003: real time 18.6594
LRDIAG: cpu time 3.6246: real time 3.6262
MIXING: cpu time 0.0723: real time 0.0724
--------------------------------------------
LOOP: cpu time 42.9434: real time 43.0355
Broyden mixing:
rms(total) = 0.38321E-05 rms(broyden)= 0.38315E-05
rms(prec ) = 0.42248E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7567
3.0011 2.7809 2.4568 2.1819 1.9159 1.2493 1.1546 0.9687 0.9687 0.8889
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43361917
-V(xc)+E(xc) XCENC = 1.59135643
PAW double counting = 10.52058670 -10.50396347
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65663141
---------------------------------------------------
free energy TOTEN = -23.48227092 eV
energy without entropy = -23.48227092
----------------------------------------- Iteration 3( 13) ---------------------------------------
POT+DIJ: cpu time 5.1964: real time 5.2001
HAMIL1: cpu time 7.5618: real time 7.5724
LRDIAG: cpu time 3.9949: real time 4.0004
LRDIIS: cpu time 18.7848: real time 18.8262
LRDIAG: cpu time 3.6243: real time 3.6290
MIXING: cpu time 0.0812: real time 0.0811
--------------------------------------------
LOOP: cpu time 43.2926: real time 43.3612
Broyden mixing:
rms(total) = 0.11024E-05 rms(broyden)= 0.11021E-05
rms(prec ) = 0.12304E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6974
3.0369 2.7718 2.4403 2.2601 1.9203 1.2571 1.2571 1.0103 1.0103 0.9269
0.7803
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43362247
-V(xc)+E(xc) XCENC = 1.59135884
PAW double counting = 10.52076449 -10.50414129
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65663114
---------------------------------------------------
free energy TOTEN = -23.48227157 eV
energy without entropy = -23.48227157
----------------------------------------- Iteration 3( 14) ---------------------------------------
POT+DIJ: cpu time 4.7796: real time 4.7847
HAMIL1: cpu time 8.3485: real time 8.3648
LRDIAG: cpu time 4.8064: real time 4.8102
LRDIIS: cpu time 18.7947: real time 18.8279
LRDIAG: cpu time 3.6757: real time 3.6773
MIXING: cpu time 0.0529: real time 0.0530
--------------------------------------------
LOOP: cpu time 43.6921: real time 43.7537
Broyden mixing:
rms(total) = 0.61182E-06 rms(broyden)= 0.61170E-06
rms(prec ) = 0.66261E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6368
3.0470 2.7675 2.4331 2.2779 1.9228 1.3214 1.3214 1.0505 1.0505 0.9320
0.8415 0.6763
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43362226
-V(xc)+E(xc) XCENC = 1.59135864
PAW double counting = 10.52075446 -10.50413129
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65663138
---------------------------------------------------
free energy TOTEN = -23.48227183 eV
energy without entropy = -23.48227183
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.000 46.564
dielectric tensor component 3 : -0.000 -0.000 7.307
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0174: real time 0.0173
FORNL : cpu time 5.8687: real time 5.8718
STRESS: cpu time 14.4558: real time 14.4830
FORCOR: cpu time 0.0438: real time 0.0439
OFIELD: cpu time 0.0173: real time 0.0174
FORLOC: cpu time 0.0209: real time 0.0210
FORNL : cpu time 5.8125: real time 5.8185
STRESS: cpu time 16.2447: real time 16.2880
FORCOR: cpu time 0.0414: real time 0.0414
OFIELD: cpu time 0.0082: real time 0.0082
FORNLD: cpu time 908.7126: real time 910.1873
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
43.74830 -0.00099 0.00013 ( 1.94823 -0.00000 -0.00000)
-0.00099 43.74684 -0.00368 ( -0.00000 1.94820 -0.00000)
0.00012 -0.00362-82.74481 ( -0.00000 -0.00000 -3.83009)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.52470 -0.00001 0.00000
-0.00001 0.52468 -0.00004
0.00000 -0.00004 -0.99241
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.89144 2.50685 0.00003 0.00004 2.68469 ( 0.21271 4.00000)
1.54402 4.45720 7.56175 0.00003 0.00004 2.68463 ( 0.21271 4.00000)
0.00000 0.00000 0.01850 0.00008 0.00005 2.83696 ( 0.21301 4.00000)
0.00000 0.00000 5.07336 -0.00003 0.00008 2.83695 ( 0.21301 4.00000)
0.00000 3.56577 2.50685 -0.00002 -0.00006 2.68467 ( 0.21271 4.00000)
0.00000 1.78288 7.56175 0.00005 -0.00001 2.68462 ( 0.21271 4.00000)
1.54402 2.67433 0.01850 -0.00005 -0.00012 2.83694 ( 0.21301 4.00000)
1.54402 2.67433 5.07336 0.00000 -0.00005 2.83697 ( 0.21301 4.00000)
1.54402 6.24010 2.50685 0.00005 -0.00001 2.68462 ( 0.21271 4.00000)
1.54402 9.80585 7.56175 0.00003 0.00002 2.68457 ( 0.21271 4.00000)
0.00000 5.34865 0.01850 -0.00002 -0.00008 2.83695 ( 0.21301 4.00000)
0.00000 5.34865 5.07336 0.00004 -0.00001 2.83696 ( 0.21301 4.00000)
0.00000 8.91442 2.50685 0.00004 -0.00008 2.68468 ( 0.21271 4.00000)
0.00000 7.13153 7.56175 0.00006 0.00002 2.68462 ( 0.21271 4.00000)
1.54402 8.02298 0.01850 -0.00004 -0.00008 2.83695 ( 0.21301 4.00000)
1.54402 8.02298 5.07336 0.00012 -0.00003 2.83693 ( 0.21301 4.00000)
4.63208 0.89144 2.50685 0.00005 0.00003 2.68465 ( 0.21271 4.00000)
4.63208 4.45720 7.56175 0.00001 -0.00004 2.68467 ( 0.21271 4.00000)
3.08805 0.00000 0.01850 0.00000 -0.00001 2.83695 ( 0.21301 4.00000)
3.08805 0.00000 5.07336 -0.00008 -0.00001 2.83695 ( 0.21301 4.00000)
3.08805 3.56577 2.50685 0.00009 0.00005 2.68465 ( 0.21271 4.00000)
3.08805 1.78288 7.56175 -0.00001 0.00002 2.68456 ( 0.21271 4.00000)
4.63208 2.67433 0.01850 0.00011 0.00008 2.83695 ( 0.21301 4.00000)
4.63208 2.67433 5.07336 0.00003 0.00007 2.83705 ( 0.21301 4.00000)
4.63208 6.24010 2.50685 -0.00003 -0.00006 2.68469 ( 0.21271 4.00000)
4.63208 9.80585 7.56175 0.00004 0.00001 2.68446 ( 0.21271 4.00000)
3.08805 5.34865 0.01850 0.00000 -0.00006 2.83700 ( 0.21301 4.00000)
3.08805 5.34865 5.07336 0.00012 -0.00002 2.83703 ( 0.21301 4.00000)
3.08805 8.91442 2.50685 -0.00001 0.00000 2.68469 ( 0.21271 4.00000)
3.08805 7.13153 7.56175 0.00001 -0.00002 2.68461 ( 0.21271 4.00000)
4.63208 8.02298 0.01850 0.00003 -0.00005 2.83693 ( 0.21301 4.00000)
4.63208 8.02298 5.07336 -0.00008 -0.00001 2.83688 ( 0.21301 4.00000)
7.72012 0.89144 2.50685 -0.00002 0.00001 2.68475 ( 0.21271 4.00000)
7.72012 4.45720 7.56175 -0.00003 -0.00001 2.68465 ( 0.21271 4.00000)
6.17610 0.00000 0.01850 0.00012 0.00001 2.83704 ( 0.21301 4.00000)
6.17610 0.00000 5.07336 -0.00005 0.00010 2.83694 ( 0.21301 4.00000)
6.17610 3.56577 2.50685 -0.00005 -0.00008 2.68470 ( 0.21271 4.00000)
6.17610 1.78288 7.56175 0.00000 -0.00001 2.68462 ( 0.21271 4.00000)
7.72012 2.67433 0.01850 -0.00003 -0.00001 2.83696 ( 0.21301 4.00000)
7.72012 2.67433 5.07336 -0.00009 -0.00006 2.83699 ( 0.21301 4.00000)
7.72012 6.24010 2.50685 0.00005 0.00001 2.68458 ( 0.21271 4.00000)
7.72012 9.80585 7.56175 -0.00001 0.00004 2.68462 ( 0.21271 4.00000)
6.17610 5.34865 0.01850 0.00006 -0.00004 2.83692 ( 0.21301 4.00000)
6.17610 5.34865 5.07336 -0.00004 0.00005 2.83691 ( 0.21301 4.00000)
6.17610 8.91442 2.50685 0.00003 -0.00007 2.68466 ( 0.21271 4.00000)
6.17610 7.13153 7.56175 0.00013 -0.00004 2.68464 ( 0.21271 4.00000)
7.72012 8.02298 0.01850 -0.00008 -0.00005 2.83703 ( 0.21301 4.00000)
7.72012 8.02298 5.07336 -0.00011 0.00000 2.83692 ( 0.21301 4.00000)
10.80818 0.89144 2.50685 0.00006 0.00004 2.68466 ( 0.21271 4.00000)
10.80818 4.45720 7.56175 0.00005 0.00004 2.68459 ( 0.21271 4.00000)
9.26415 0.00000 0.01850 -0.00007 0.00003 2.83693 ( 0.21301 4.00000)
9.26415 0.00000 5.07336 -0.00011 -0.00006 2.83696 ( 0.21301 4.00000)
9.26415 3.56577 2.50685 -0.00000 0.00003 2.68459 ( 0.21271 4.00000)
9.26415 1.78288 7.56175 -0.00007 0.00004 2.68455 ( 0.21271 4.00000)
10.80818 2.67433 0.01850 0.00009 0.00006 2.83697 ( 0.21301 4.00000)
10.80818 2.67433 5.07336 0.00006 -0.00001 2.83698 ( 0.21301 4.00000)
10.80818 6.24010 2.50685 -0.00006 0.00002 2.68464 ( 0.21271 4.00000)
10.80818 9.80585 7.56175 0.00003 -0.00002 2.68453 ( 0.21271 4.00000)
9.26415 5.34865 0.01850 0.00004 -0.00000 2.83703 ( 0.21301 4.00000)
9.26415 5.34865 5.07336 -0.00003 0.00003 2.83697 ( 0.21301 4.00000)
9.26415 8.91442 2.50685 -0.00002 0.00000 2.68466 ( 0.21271 4.00000)
9.26415 7.13153 7.56175 -0.00007 0.00000 2.68458 ( 0.21271 4.00000)
10.80818 8.02298 0.01850 0.00003 -0.00004 2.83694 ( 0.21301 4.00000)
10.80818 8.02298 5.07336 -0.00003 0.00002 2.83701 ( 0.21301 4.00000)
1.54402 0.89144 4.42765 0.00004 -0.00000 -2.68194 ( -0.08858 4.00000)
1.54402 4.45721 9.48255 0.00014 -0.00001 -2.68199 ( -0.08858 4.00000)
0.00000 0.00000 1.89254 0.00010 0.00018 -2.83595 ( -0.09073 4.00000)
0.00000 0.00000 6.94744 -0.00005 -0.00008 -2.83595 ( -0.09073 4.00000)
0.00000 3.56576 4.42765 -0.00009 -0.00005 -2.68196 ( -0.08858 4.00000)
0.00000 1.78289 9.48255 0.00007 0.00011 -2.68182 ( -0.08858 4.00000)
1.54402 2.67433 1.89254 0.00001 -0.00003 -2.83577 ( -0.09073 4.00000)
1.54402 2.67433 6.94744 0.00027 0.00001 -2.83587 ( -0.09073 4.00000)
1.54402 6.24009 4.42765 -0.00002 0.00017 -2.68186 ( -0.08858 4.00000)
1.54402 9.80586 9.48255 0.00006 0.00011 -2.68186 ( -0.08858 4.00000)
0.00000 5.34865 1.89254 0.00020 0.00008 -2.83586 ( -0.09073 4.00000)
0.00000 5.34865 6.94744 0.00009 -0.00003 -2.83584 ( -0.09073 4.00000)
0.00000 8.91441 4.42765 -0.00001 0.00001 -2.68213 ( -0.08858 4.00000)
0.00000 7.13154 9.48255 0.00005 0.00009 -2.68204 ( -0.08858 4.00000)
1.54402 8.02298 1.89254 0.00010 -0.00000 -2.83592 ( -0.09073 4.00000)
1.54402 8.02298 6.94744 0.00017 -0.00008 -2.83580 ( -0.09073 4.00000)
4.63208 0.89144 4.42765 0.00009 -0.00001 -2.68208 ( -0.08858 4.00000)
4.63208 4.45721 9.48255 -0.00001 -0.00028 -2.68193 ( -0.08858 4.00000)
3.08805 0.00000 1.89254 -0.00010 -0.00003 -2.83585 ( -0.09073 4.00000)
3.08805 0.00000 6.94744 -0.00010 0.00017 -2.83592 ( -0.09073 4.00000)
3.08805 3.56576 4.42765 0.00004 0.00008 -2.68209 ( -0.08858 4.00000)
3.08805 1.78289 9.48255 0.00005 -0.00017 -2.68195 ( -0.08858 4.00000)
4.63208 2.67433 1.89254 0.00012 0.00019 -2.83591 ( -0.09073 4.00000)
4.63208 2.67433 6.94744 0.00007 0.00008 -2.83601 ( -0.09073 4.00000)
4.63208 6.24009 4.42765 0.00016 -0.00006 -2.68201 ( -0.08858 4.00000)
4.63208 9.80586 9.48255 -0.00013 0.00006 -2.68202 ( -0.08858 4.00000)
3.08805 5.34865 1.89254 0.00006 0.00008 -2.83599 ( -0.09073 4.00000)
3.08805 5.34865 6.94744 0.00019 0.00001 -2.83588 ( -0.09073 4.00000)
3.08805 8.91441 4.42765 0.00010 -0.00002 -2.68194 ( -0.08858 4.00000)
3.08805 7.13154 9.48255 -0.00006 -0.00010 -2.68204 ( -0.08858 4.00000)
4.63208 8.02298 1.89254 0.00003 0.00022 -2.83595 ( -0.09073 4.00000)
4.63208 8.02298 6.94744 -0.00016 0.00003 -2.83588 ( -0.09073 4.00000)
7.72012 0.89144 4.42765 0.00003 0.00003 -2.68211 ( -0.08858 4.00000)
7.72012 4.45721 9.48255 -0.00001 -0.00002 -2.68202 ( -0.08858 4.00000)
6.17610 0.00000 1.89254 0.00014 -0.00001 -2.83613 ( -0.09073 4.00000)
6.17610 0.00000 6.94744 -0.00000 -0.00003 -2.83590 ( -0.09073 4.00000)
6.17610 3.56576 4.42765 0.00007 -0.00000 -2.68199 ( -0.08858 4.00000)
6.17610 1.78289 9.48255 -0.00008 -0.00004 -2.68191 ( -0.08858 4.00000)
7.72012 2.67433 1.89254 0.00010 0.00005 -2.83602 ( -0.09073 4.00000)
7.72012 2.67433 6.94744 0.00010 -0.00014 -2.83592 ( -0.09073 4.00000)
7.72012 6.24009 4.42765 0.00005 0.00010 -2.68205 ( -0.08858 4.00000)
7.72012 9.80586 9.48255 -0.00002 -0.00002 -2.68196 ( -0.08858 4.00000)
6.17610 5.34865 1.89254 0.00024 0.00010 -2.83587 ( -0.09073 4.00000)
6.17610 5.34865 6.94744 0.00003 -0.00002 -2.83596 ( -0.09073 4.00000)
6.17610 8.91441 4.42765 0.00000 -0.00009 -2.68200 ( -0.08858 4.00000)
6.17610 7.13154 9.48255 0.00008 0.00008 -2.68188 ( -0.08858 4.00000)
7.72012 8.02298 1.89254 -0.00001 0.00005 -2.83591 ( -0.09073 4.00000)
7.72012 8.02298 6.94744 0.00001 -0.00008 -2.83566 ( -0.09073 4.00000)
10.80818 0.89144 4.42765 0.00008 0.00007 -2.68213 ( -0.08858 4.00000)
10.80818 4.45721 9.48255 0.00012 -0.00020 -2.68173 ( -0.08858 4.00000)
9.26415 0.00000 1.89254 -0.00009 0.00007 -2.83594 ( -0.09073 4.00000)
9.26415 0.00000 6.94744 -0.00012 0.00013 -2.83589 ( -0.09073 4.00000)
9.26415 3.56576 4.42765 0.00003 -0.00007 -2.68223 ( -0.08858 4.00000)
9.26415 1.78289 9.48255 0.00002 -0.00015 -2.68197 ( -0.08858 4.00000)
10.80818 2.67433 1.89254 0.00013 0.00015 -2.83608 ( -0.09073 4.00000)
10.80818 2.67433 6.94744 -0.00002 0.00006 -2.83585 ( -0.09073 4.00000)
10.80818 6.24009 4.42765 -0.00004 -0.00005 -2.68195 ( -0.08858 4.00000)
10.80818 9.80586 9.48255 -0.00012 -0.00007 -2.68207 ( -0.08858 4.00000)
9.26415 5.34865 1.89254 -0.00005 0.00009 -2.83605 ( -0.09073 4.00000)
9.26415 5.34865 6.94744 0.00005 0.00001 -2.83579 ( -0.09073 4.00000)
9.26415 8.91441 4.42765 0.00006 0.00009 -2.68193 ( -0.08858 4.00000)
9.26415 7.13154 9.48255 0.00002 -0.00016 -2.68200 ( -0.08858 4.00000)
10.80818 8.02298 1.89254 0.00004 0.00004 -2.83601 ( -0.09073 4.00000)
10.80818 8.02298 6.94744 0.00010 0.00018 -2.83591 ( -0.09073 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00288 0.00056 0.11813
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.018886 0.000018 -0.000050
0.000027 7.015141 -0.000030
-0.000050 -0.000017 7.307471
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.018886 0.000018 -0.000050
0.000027 7.015141 -0.000030
-0.000050 -0.000017 7.307471
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00071 -0.00033 0.00041 0.00040 -0.00144 48.58749
y 0.00010 0.00060 0.00079 0.00013 48.58212 0.00019
z 43.74830 43.74684 -82.74481 -0.00099 -0.00362 0.00013
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00001 -0.00000 0.00000 0.00000 -0.00002 0.58274
y 0.00000 0.00001 0.00001 0.00000 0.58267 0.00000
z 0.52470 0.52468 -0.99241 -0.00001 -0.00004 0.00000
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 2.68444 0.00005 0.00006
2 0.00011 2.68431 -0.00004
3 0.00001 0.00004 2.68377
ion 2
1 2.68447 0.00002 0.00001
2 0.00007 2.68437 0.00000
3 0.00001 0.00003 2.68371
ion 3
1 2.66474 0.00001 -0.00009
2 0.00006 2.66464 0.00005
3 0.00006 0.00005 2.83604
ion 4
1 2.66495 0.00001 -0.00006
2 -0.00007 2.66467 -0.00016
3 -0.00006 0.00008 2.83603
ion 5
1 2.68447 0.00001 0.00002
2 0.00008 2.68432 0.00003
3 -0.00005 -0.00007 2.68374
ion 6
1 2.68450 0.00004 0.00001
2 0.00002 2.68428 -0.00003
3 0.00003 -0.00001 2.68370
ion 7
1 2.66475 -0.00000 -0.00000
2 0.00010 2.66471 -0.00002
3 -0.00008 -0.00013 2.83602
ion 8
1 2.66485 -0.00004 0.00000
2 -0.00007 2.66481 -0.00008
3 -0.00002 -0.00006 2.83605
ion 9
1 2.68445 0.00000 0.00009
2 -0.00005 2.68431 0.00001
3 0.00003 -0.00001 2.68369
ion 10
1 2.68450 0.00001 -0.00008
2 0.00009 2.68433 0.00009
3 0.00001 0.00001 2.68364
ion 11
1 2.66478 -0.00002 0.00002
2 0.00011 2.66468 -0.00003
3 -0.00004 -0.00009 2.83603
ion 12
1 2.66492 0.00002 -0.00001
2 -0.00013 2.66476 -0.00013
3 0.00001 -0.00002 2.83604
ion 13
1 2.68445 0.00001 0.00005
2 0.00008 2.68428 0.00003
3 0.00002 -0.00008 2.68376
ion 14
1 2.68449 0.00005 -0.00004
2 0.00004 2.68428 0.00002
3 0.00004 0.00002 2.68370
ion 15
1 2.66476 -0.00005 0.00006
2 0.00002 2.66473 -0.00006
3 -0.00006 -0.00008 2.83602
ion 16
1 2.66486 -0.00009 -0.00002
2 -0.00005 2.66478 -0.00006
3 0.00009 -0.00003 2.83600
ion 17
1 2.68445 0.00004 0.00004
2 -0.00001 2.68430 0.00009
3 0.00003 0.00002 2.68372
ion 18
1 2.68446 0.00003 0.00000
2 -0.00006 2.68427 -0.00000
3 -0.00001 -0.00004 2.68375
ion 19
1 2.66486 0.00005 -0.00000
2 -0.00007 2.66473 0.00004
3 -0.00002 -0.00001 2.83602
ion 20
1 2.66473 -0.00002 -0.00005
2 0.00009 2.66480 0.00002
3 -0.00010 -0.00002 2.83603
ion 21
1 2.68451 0.00001 0.00002
2 -0.00001 2.68431 0.00007
3 0.00006 0.00005 2.68372
ion 22
1 2.68447 0.00000 -0.00011
2 -0.00002 2.68427 0.00003
3 -0.00004 0.00001 2.68364
ion 23
1 2.66486 0.00002 0.00005
2 -0.00005 2.66467 0.00001
3 0.00008 0.00007 2.83603
ion 24
1 2.66479 0.00006 0.00002
2 -0.00008 2.66471 -0.00005
3 0.00001 0.00006 2.83613
ion 25
1 2.68437 -0.00003 0.00000
2 -0.00001 2.68432 0.00003
3 -0.00006 -0.00007 2.68377
ion 26
1 2.68446 -0.00001 -0.00003
2 -0.00004 2.68435 -0.00001
3 0.00002 0.00001 2.68354
ion 27
1 2.66485 -0.00005 0.00010
2 -0.00004 2.66468 0.00005
3 -0.00002 -0.00006 2.83608
ion 28
1 2.66482 -0.00003 -0.00003
2 0.00005 2.66468 0.00001
3 0.00010 -0.00003 2.83611
ion 29
1 2.68440 0.00000 0.00009
2 -0.00002 2.68432 -0.00004
3 -0.00003 -0.00000 2.68376
ion 30
1 2.68445 0.00001 -0.00006
2 0.00001 2.68431 0.00004
3 -0.00002 -0.00003 2.68369
ion 31
1 2.66482 0.00005 -0.00006
2 -0.00005 2.66467 -0.00001
3 0.00001 -0.00005 2.83600
ion 32
1 2.66480 0.00004 -0.00009
2 0.00005 2.66476 -0.00007
3 -0.00010 -0.00002 2.83595
ion 33
1 2.68446 0.00003 0.00001
2 -0.00006 2.68428 -0.00003
3 -0.00004 0.00000 2.68383
ion 34
1 2.68441 0.00005 -0.00007
2 0.00003 2.68432 0.00002
3 -0.00006 -0.00002 2.68372
ion 35
1 2.66481 -0.00003 -0.00002
2 -0.00001 2.66467 -0.00007
3 0.00010 0.00001 2.83612
ion 36
1 2.66490 0.00002 -0.00001
2 -0.00016 2.66478 -0.00009
3 -0.00007 0.00009 2.83602
ion 37
1 2.68449 -0.00002 0.00004
2 -0.00003 2.68431 0.00007
3 -0.00007 -0.00008 2.68377
ion 38
1 2.68451 -0.00001 -0.00002
2 -0.00000 2.68425 -0.00002
3 -0.00002 -0.00002 2.68370
ion 39
1 2.66481 -0.00008 0.00010
2 0.00002 2.66467 -0.00009
3 -0.00005 -0.00001 2.83603
ion 40
1 2.66489 0.00001 -0.00007
2 -0.00007 2.66470 -0.00005
3 -0.00011 -0.00007 2.83607
ion 41
1 2.68441 0.00003 0.00009
2 0.00002 2.68432 -0.00003
3 0.00003 0.00000 2.68366
ion 42
1 2.68446 -0.00003 -0.00006
2 -0.00003 2.68433 0.00008
3 -0.00004 0.00004 2.68370
ion 43
1 2.66483 -0.00008 -0.00005
2 0.00007 2.66459 -0.00001
3 0.00004 -0.00004 2.83600
ion 44
1 2.66494 0.00003 -0.00003
2 -0.00004 2.66472 -0.00016
3 -0.00006 0.00004 2.83599
ion 45
1 2.68442 0.00003 0.00007
2 0.00006 2.68428 -0.00001
3 0.00001 -0.00007 2.68374
ion 46
1 2.68451 0.00005 -0.00006
2 -0.00001 2.68431 0.00005
3 0.00011 -0.00004 2.68372
ion 47
1 2.66481 0.00002 -0.00000
2 0.00007 2.66468 -0.00004
3 -0.00011 -0.00005 2.83611
ion 48
1 2.66482 -0.00012 -0.00002
2 -0.00004 2.66479 -0.00004
3 -0.00013 0.00000 2.83600
ion 49
1 2.68439 0.00006 0.00001
2 0.00002 2.68432 -0.00002
3 0.00004 0.00004 2.68373
ion 50
1 2.68444 0.00002 -0.00003
2 -0.00004 2.68430 -0.00002
3 0.00003 0.00003 2.68367
ion 51
1 2.66485 0.00001 0.00005
2 -0.00010 2.66471 0.00005
3 -0.00009 0.00002 2.83601
ion 52
1 2.66483 -0.00002 -0.00004
2 0.00005 2.66480 0.00004
3 -0.00013 -0.00006 2.83604
ion 53
1 2.68446 0.00005 -0.00000
2 0.00000 2.68431 0.00000
3 -0.00002 0.00003 2.68367
ion 54
1 2.68440 -0.00001 -0.00007
2 0.00000 2.68436 0.00002
3 -0.00009 0.00004 2.68363
ion 55
1 2.66482 0.00006 0.00001
2 -0.00012 2.66466 0.00005
3 0.00007 0.00005 2.83604
ion 56
1 2.66486 0.00003 -0.00008
2 0.00002 2.66475 -0.00012
3 0.00004 -0.00002 2.83606
ion 57
1 2.68445 0.00000 -0.00001
2 -0.00003 2.68429 0.00002
3 -0.00009 0.00001 2.68371
ion 58
1 2.68446 -0.00005 0.00001
2 0.00002 2.68429 -0.00002
3 0.00000 -0.00003 2.68360
ion 59
1 2.66486 0.00002 0.00006
2 -0.00008 2.66465 0.00005
3 0.00002 -0.00001 2.83611
ion 60
1 2.66486 -0.00004 -0.00009
2 0.00006 2.66480 -0.00001
3 -0.00005 0.00003 2.83604
ion 61
1 2.68448 0.00005 0.00003
2 -0.00000 2.68426 -0.00004
3 -0.00005 -0.00000 2.68374
ion 62
1 2.68441 0.00001 -0.00012
2 -0.00002 2.68435 -0.00009
3 -0.00009 -0.00000 2.68365
ion 63
1 2.66484 0.00002 -0.00003
2 -0.00003 2.66467 0.00006
3 0.00001 -0.00004 2.83602
ion 64
1 2.66486 0.00001 -0.00006
2 0.00003 2.66470 0.00001
3 -0.00005 0.00002 2.83609
ion 65
1 -2.69176 -0.00014 0.00009
2 -0.00001 -2.69172 -0.00000
3 0.00001 -0.00001 -2.68286
ion 66
1 -2.69211 -0.00006 -0.00010
2 -0.00003 -2.69162 0.00000
3 0.00012 -0.00001 -2.68292
ion 67
1 -2.65752 0.00006 -0.00001
2 -0.00003 -2.65733 0.00005
3 0.00008 0.00017 -2.83688
ion 68
1 -2.65729 -0.00014 0.00001
2 -0.00004 -2.65730 0.00002
3 -0.00007 -0.00009 -2.83688
ion 69
1 -2.69172 -0.00005 0.00006
2 0.00006 -2.69160 0.00007
3 -0.00011 -0.00005 -2.68289
ion 70
1 -2.69203 -0.00014 -0.00002
2 -0.00002 -2.69162 -0.00006
3 0.00005 0.00011 -2.68274
ion 71
1 -2.65745 0.00000 0.00004
2 -0.00004 -2.65729 0.00005
3 -0.00001 -0.00004 -2.83670
ion 72
1 -2.65724 -0.00014 -0.00004
2 0.00010 -2.65735 0.00009
3 0.00025 0.00001 -2.83679
ion 73
1 -2.69180 0.00019 0.00006
2 0.00001 -2.69167 0.00004
3 -0.00005 0.00017 -2.68278
ion 74
1 -2.69205 -0.00005 -0.00009
2 0.00001 -2.69167 -0.00014
3 0.00004 0.00011 -2.68278
ion 75
1 -2.65752 0.00011 0.00003
2 0.00016 -2.65742 0.00003
3 0.00018 0.00007 -2.83679
ion 76
1 -2.65719 -0.00007 0.00002
2 -0.00001 -2.65733 0.00004
3 0.00007 -0.00003 -2.83676
ion 77
1 -2.69177 -0.00017 0.00004
2 0.00007 -2.69157 0.00000
3 -0.00003 0.00001 -2.68305
ion 78
1 -2.69201 0.00002 0.00002
2 0.00005 -2.69170 -0.00008
3 0.00003 0.00008 -2.68297
ion 79
1 -2.65749 0.00007 0.00012
2 -0.00012 -2.65734 0.00005
3 0.00008 -0.00001 -2.83684
ion 80
1 -2.65722 -0.00012 0.00000
2 0.00002 -2.65731 0.00006
3 0.00014 -0.00008 -2.83672
ion 81
1 -2.69180 0.00004 -0.00012
2 0.00004 -2.69169 0.00015
3 0.00007 -0.00002 -2.68300
ion 82
1 -2.69206 -0.00004 0.00002
2 -0.00011 -2.69168 0.00011
3 -0.00004 -0.00028 -2.68285
ion 83
1 -2.65743 -0.00006 0.00014
2 -0.00017 -2.65738 -0.00001
3 -0.00012 -0.00004 -2.83678
ion 84
1 -2.65732 0.00012 -0.00005
2 0.00003 -2.65740 0.00004
3 -0.00012 0.00017 -2.83684
ion 85
1 -2.69177 0.00020 -0.00000
2 0.00013 -2.69183 -0.00002
3 0.00002 0.00008 -2.68302
ion 86
1 -2.69207 -0.00014 0.00007
2 -0.00014 -2.69157 0.00014
3 0.00003 -0.00017 -2.68287
ion 87
1 -2.65753 -0.00002 0.00004
2 0.00007 -2.65737 0.00007
3 0.00010 0.00018 -2.83683
ion 88
1 -2.65738 0.00005 -0.00005
2 0.00005 -2.65734 -0.00012
3 0.00005 0.00008 -2.83693
ion 89
1 -2.69192 0.00013 0.00003
2 0.00009 -2.69177 -0.00008
3 0.00014 -0.00007 -2.68293
ion 90
1 -2.69209 -0.00006 0.00010
2 -0.00001 -2.69147 -0.00003
3 -0.00015 0.00006 -2.68294
ion 91
1 -2.65748 -0.00012 0.00002
2 -0.00004 -2.65734 0.00005
3 0.00004 0.00007 -2.83692
ion 92
1 -2.65731 0.00011 0.00003
2 0.00006 -2.65735 -0.00010
3 0.00017 0.00001 -2.83680
ion 93
1 -2.69172 0.00010 0.00001
2 0.00013 -2.69185 -0.00001
3 0.00008 -0.00002 -2.68286
ion 94
1 -2.69203 0.00005 -0.00005
2 -0.00002 -2.69160 -0.00008
3 -0.00008 -0.00011 -2.68296
ion 95
1 -2.65747 0.00005 0.00000
2 0.00001 -2.65737 -0.00007
3 0.00000 0.00021 -2.83688
ion 96
1 -2.65728 0.00006 0.00005
2 0.00006 -2.65734 0.00002
3 -0.00019 0.00003 -2.83681
ion 97
1 -2.69176 -0.00004 0.00003
2 -0.00004 -2.69153 0.00011
3 0.00001 0.00002 -2.68303
ion 98
1 -2.69212 0.00009 -0.00008
2 -0.00014 -2.69167 -0.00010
3 -0.00003 -0.00003 -2.68294
ion 99
1 -2.65749 0.00009 0.00001
2 0.00016 -2.65744 0.00012
3 0.00012 -0.00001 -2.83705
ion 100
1 -2.65729 -0.00008 0.00006
2 -0.00002 -2.65734 0.00012
3 -0.00003 -0.00004 -2.83682
ion 101
1 -2.69169 -0.00008 -0.00002
2 0.00016 -2.69154 -0.00001
3 0.00005 -0.00001 -2.68291
ion 102
1 -2.69203 -0.00003 -0.00002
2 -0.00006 -2.69175 -0.00000
3 -0.00011 -0.00004 -2.68283
ion 103
1 -2.65755 0.00007 -0.00006
2 -0.00007 -2.65732 0.00001
3 0.00007 0.00005 -2.83694
ion 104
1 -2.65729 -0.00010 -0.00006
2 0.00010 -2.65746 0.00005
3 0.00008 -0.00014 -2.83685
ion 105
1 -2.69185 0.00008 0.00008
2 -0.00006 -2.69171 0.00012
3 0.00003 0.00010 -2.68297
ion 106
1 -2.69208 -0.00015 0.00002
2 0.00000 -2.69169 0.00001
3 -0.00004 -0.00003 -2.68288
ion 107
1 -2.65746 0.00003 0.00009
2 0.00002 -2.65731 0.00003
3 0.00022 0.00009 -2.83680
ion 108
1 -2.65716 -0.00006 -0.00003
2 -0.00004 -2.65737 0.00006
3 0.00001 -0.00003 -2.83689
ion 109
1 -2.69168 -0.00019 0.00006
2 -0.00009 -2.69154 0.00007
3 -0.00002 -0.00009 -2.68293
ion 110
1 -2.69204 0.00004 -0.00001
2 -0.00003 -2.69165 -0.00020
3 0.00005 0.00008 -2.68280
ion 111
1 -2.65742 0.00002 0.00007
2 -0.00003 -2.65744 0.00011
3 -0.00003 0.00004 -2.83683
ion 112
1 -2.65717 -0.00002 0.00005
2 0.00010 -2.65734 0.00003
3 -0.00001 -0.00009 -2.83658
ion 113
1 -2.69175 0.00006 -0.00013
2 0.00012 -2.69167 0.00005
3 0.00006 0.00006 -2.68306
ion 114
1 -2.69216 -0.00018 0.00014
2 -0.00011 -2.69157 0.00004
3 0.00010 -0.00021 -2.68265
ion 115
1 -2.65747 0.00004 0.00008
2 -0.00001 -2.65736 -0.00006
3 -0.00012 0.00007 -2.83686
ion 116
1 -2.65732 0.00017 0.00000
2 0.00005 -2.65735 0.00001
3 -0.00014 0.00012 -2.83681
ion 117
1 -2.69180 0.00012 -0.00013
2 0.00014 -2.69184 -0.00001
3 0.00001 -0.00007 -2.68315
ion 118
1 -2.69211 -0.00005 0.00005
2 -0.00006 -2.69155 0.00012
3 -0.00001 -0.00016 -2.68289
ion 119
1 -2.65748 -0.00009 0.00000
2 0.00005 -2.65735 0.00002
3 0.00011 0.00015 -2.83701
ion 120
1 -2.65733 0.00009 0.00008
2 -0.00001 -2.65726 -0.00004
3 -0.00004 0.00006 -2.83678
ion 121
1 -2.69179 0.00011 -0.00001
2 -0.00000 -2.69180 -0.00001
3 -0.00006 -0.00005 -2.68287
ion 122
1 -2.69200 -0.00004 -0.00007
2 -0.00001 -2.69156 0.00004
3 -0.00014 -0.00008 -2.68299
ion 123
1 -2.65738 -0.00016 0.00002
2 -0.00004 -2.65732 -0.00003
3 -0.00007 0.00008 -2.83698
ion 124
1 -2.65725 0.00001 -0.00001
2 0.00001 -2.65749 -0.00014
3 0.00003 0.00000 -2.83671
ion 125
1 -2.69162 0.00009 -0.00004
2 -0.00004 -2.69183 -0.00006
3 0.00004 0.00009 -2.68285
ion 126
1 -2.69201 -0.00018 0.00000
2 -0.00020 -2.69161 0.00007
3 0.00000 -0.00017 -2.68293
ion 127
1 -2.65759 0.00004 -0.00001
2 0.00003 -2.65736 -0.00007
3 0.00002 0.00003 -2.83693
ion 128
1 -2.65727 0.00011 -0.00003
2 -0.00001 -2.65746 -0.00015
3 0.00008 0.00018 -2.83683
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 11713.1429: real time 11733.4687
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): 11761.521
User time (sec): 11609.701
System time (sec): 151.819
Elapsed time (sec): 11782.062
Maximum memory used (kb): 11817344.
Average memory used (kb): N/A
Minor page faults: 24517459
Major page faults: 2
Voluntary context switches: 220792
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