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d4578c7991e48140b6f885b2acb110776b56040c
ufo/test/raman-extract/0/327/+/OUTCAR
chn d4578c7991 fix
2024-12-24 17:47:02 +08:00

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vasp.6.4.2 20Jul23 (build Jun 11 2024 05:00:41) complex
executed on LinuxNV date 2024.11.23 23:35:29
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 0.250- 65 1.88 71 1.89 67 1.89 83 1.89 5 3.09 21 3.09 13 3.09 29 3.09
17 3.09 49 3.09 20 3.09 4 3.09 8 3.09 7 3.09 3 3.09 19 3.09
2 0.125 0.417 0.750- 66 1.88 76 1.89 92 1.89 72 1.89 6 3.09 14 3.09 22 3.09 30 3.09
18 3.09 50 3.09 11 3.09 27 3.09 7 3.09 8 3.09 12 3.09 28 3.09
3 0.000 1.000 1.000- 74 1.90 122 1.90 70 1.90 67 1.92 7 3.09 15 3.09 55 3.09 63 3.09
19 3.09 51 3.09 58 3.09 10 3.09 6 3.09 13 3.09 1 3.09 49 3.09
4 0.000 0.000 0.500- 65 1.90 113 1.90 77 1.90 68 1.92 16 3.09 64 3.09 52 3.09 20 3.09
56 3.09 8 3.09 49 3.09 1 3.09 13 3.09 6 3.09 58 3.09 10 3.09
5 0.000 0.333 0.250- 69 1.88 71 1.89 119 1.89 75 1.89 1 3.09 49 3.09 9 3.09 57 3.09
53 3.09 21 3.09 56 3.09 8 3.09 12 3.09 11 3.09 7 3.09 55 3.09
6 0.000 0.167 0.750- 70 1.88 72 1.89 120 1.89 68 1.89 2 3.09 10 3.09 50 3.09 58 3.09
54 3.09 22 3.09 55 3.09 7 3.09 3 3.09 4 3.09 56 3.09 8 3.09
7 0.125 0.250 1.000- 70 1.90 86 1.90 66 1.90 71 1.92 3 3.09 11 3.09 19 3.09 27 3.09
23 3.09 55 3.09 22 3.09 6 3.09 2 3.09 1 3.09 5 3.09 21 3.09
8 0.125 0.250 0.500- 69 1.90 85 1.90 65 1.90 72 1.92 12 3.09 28 3.09 24 3.09 56 3.09
20 3.09 4 3.09 21 3.09 5 3.09 1 3.09 2 3.09 22 3.09 6 3.09
9 0.125 0.583 0.250- 73 1.88 75 1.89 91 1.89 79 1.89 5 3.09 13 3.09 21 3.09 29 3.09
25 3.09 57 3.09 12 3.09 28 3.09 16 3.09 15 3.09 27 3.09 11 3.09
10 0.125 0.917 0.750- 74 1.88 68 1.89 84 1.89 80 1.89 6 3.09 14 3.09 22 3.09 30 3.09
26 3.09 58 3.09 3 3.09 19 3.09 15 3.09 16 3.09 4 3.09 20 3.09
11 0.000 0.500 1.000- 66 1.90 114 1.90 78 1.90 75 1.92 7 3.09 15 3.09 55 3.09 63 3.09
59 3.09 27 3.09 50 3.09 2 3.09 14 3.09 5 3.09 9 3.09 57 3.09
12 0.000 0.500 0.500- 73 1.90 121 1.90 69 1.90 76 1.92 8 3.09 16 3.09 56 3.09 64 3.09
60 3.09 28 3.09 9 3.09 57 3.09 5 3.09 14 3.09 2 3.09 50 3.09
13 0.000 0.833 0.250- 77 1.88 79 1.89 127 1.89 67 1.89 9 3.09 57 3.09 49 3.09 1 3.09
29 3.09 61 3.09 16 3.09 64 3.09 4 3.09 3 3.09 63 3.09 15 3.09
14 0.000 0.667 0.750- 78 1.88 80 1.89 128 1.89 76 1.89 2 3.09 10 3.09 50 3.09 58 3.09
30 3.09 62 3.09 15 3.09 63 3.09 11 3.09 12 3.09 16 3.09 64 3.09
15 0.125 0.750 1.000- 78 1.90 94 1.90 74 1.90 79 1.92 3 3.09 11 3.09 19 3.09 27 3.09
31 3.09 63 3.09 14 3.09 30 3.09 10 3.09 9 3.09 29 3.09 13 3.09
16 0.125 0.750 0.500- 77 1.90 93 1.90 73 1.90 80 1.92 4 3.09 20 3.09 12 3.09 28 3.09
32 3.09 64 3.09 13 3.09 29 3.09 9 3.09 10 3.09 14 3.09 30 3.09
17 0.375 0.083 0.250- 81 1.88 87 1.89 83 1.89 99 1.89 21 3.09 37 3.09 29 3.09 45 3.09
1 3.09 33 3.09 20 3.09 36 3.09 24 3.09 23 3.09 35 3.09 19 3.09
18 0.375 0.417 0.750- 82 1.88 92 1.89 108 1.89 88 1.89 22 3.09 30 3.09 38 3.09 46 3.09
2 3.09 34 3.09 43 3.09 27 3.09 23 3.09 24 3.09 44 3.09 28 3.09
19 0.250 1.000 1.000- 74 1.90 90 1.90 86 1.90 83 1.92 7 3.09 15 3.09 23 3.09 31 3.09
3 3.09 35 3.09 10 3.09 26 3.09 22 3.09 29 3.09 1 3.09 17 3.09
20 0.250 0.000 0.500- 65 1.90 81 1.90 93 1.90 84 1.92 16 3.09 32 3.09 4 3.09 36 3.09
8 3.09 24 3.09 17 3.09 1 3.09 29 3.09 22 3.09 26 3.09 10 3.09
21 0.250 0.333 0.250- 85 1.88 71 1.89 87 1.89 91 1.89 1 3.09 17 3.09 9 3.09 25 3.09
5 3.09 37 3.09 8 3.09 24 3.09 28 3.09 27 3.09 23 3.09 7 3.09
22 0.250 0.167 0.750- 86 1.88 72 1.89 88 1.89 84 1.89 2 3.09 10 3.09 18 3.09 26 3.09
6 3.09 38 3.09 7 3.09 23 3.09 19 3.09 20 3.09 8 3.09 24 3.09
23 0.375 0.250 1.000- 86 1.90 102 1.90 82 1.90 87 1.92 19 3.09 27 3.09 35 3.09 43 3.09
39 3.09 7 3.09 22 3.09 38 3.09 18 3.09 17 3.09 37 3.09 21 3.09
24 0.375 0.250 0.500- 85 1.90 101 1.90 81 1.90 88 1.92 28 3.09 44 3.09 40 3.09 8 3.09
20 3.09 36 3.09 21 3.09 37 3.09 17 3.09 18 3.09 22 3.09 38 3.09
25 0.375 0.583 0.250- 89 1.88 91 1.89 107 1.89 95 1.89 21 3.09 29 3.09 37 3.09 45 3.09
41 3.09 9 3.09 44 3.09 28 3.09 32 3.09 31 3.09 27 3.09 43 3.09
26 0.375 0.917 0.750- 90 1.88 84 1.89 100 1.89 96 1.89 22 3.09 30 3.09 38 3.09 46 3.09
42 3.09 10 3.09 35 3.09 19 3.09 31 3.09 32 3.09 36 3.09 20 3.09
27 0.250 0.500 1.000- 66 1.90 82 1.90 94 1.90 91 1.92 7 3.09 15 3.09 23 3.09 31 3.09
11 3.09 43 3.09 18 3.09 2 3.09 30 3.09 21 3.09 25 3.09 9 3.09
28 0.250 0.500 0.500- 73 1.90 89 1.90 85 1.90 92 1.92 8 3.09 16 3.09 24 3.09 32 3.09
12 3.09 44 3.09 9 3.09 25 3.09 21 3.09 30 3.09 2 3.09 18 3.09
29 0.250 0.833 0.250- 93 1.88 79 1.89 95 1.89 83 1.89 9 3.09 25 3.09 17 3.09 1 3.09
13 3.09 45 3.09 32 3.09 16 3.09 20 3.09 19 3.09 15 3.09 31 3.09
30 0.250 0.667 0.750- 94 1.88 80 1.89 96 1.89 92 1.89 2 3.09 10 3.09 18 3.09 26 3.09
14 3.09 46 3.09 31 3.09 15 3.09 27 3.09 28 3.09 32 3.09 16 3.09
31 0.375 0.750 1.000- 94 1.90 110 1.90 90 1.90 95 1.92 19 3.09 27 3.09 35 3.09 43 3.09
15 3.09 47 3.09 46 3.09 30 3.09 26 3.09 25 3.09 29 3.09 45 3.09
32 0.375 0.750 0.500- 93 1.90 109 1.90 89 1.90 96 1.92 20 3.09 36 3.09 28 3.09 44 3.09
16 3.09 48 3.09 45 3.09 29 3.09 25 3.09 26 3.09 46 3.09 30 3.09
33 0.625 0.083 0.250- 97 1.88 103 1.89 99 1.89 115 1.89 37 3.09 53 3.09 45 3.09 61 3.09
17 3.09 49 3.09 36 3.09 52 3.09 40 3.09 39 3.09 51 3.09 35 3.09
34 0.625 0.417 0.750- 98 1.88 108 1.89 124 1.89 104 1.89 38 3.09 46 3.09 54 3.09 62 3.09
18 3.09 50 3.09 59 3.09 43 3.09 39 3.09 40 3.09 60 3.09 44 3.09
35 0.500 1.000 1.000- 90 1.90 106 1.90 102 1.90 99 1.92 23 3.09 31 3.09 39 3.09 47 3.09
19 3.09 51 3.09 26 3.09 42 3.09 38 3.09 45 3.09 17 3.09 33 3.09
36 0.500 0.000 0.500- 81 1.90 97 1.90 109 1.90 100 1.92 32 3.09 48 3.09 20 3.09 52 3.09
24 3.09 40 3.09 33 3.09 17 3.09 45 3.09 38 3.09 42 3.09 26 3.09
37 0.500 0.333 0.250- 101 1.88 87 1.89 103 1.89 107 1.89 17 3.09 33 3.09 25 3.09 41 3.09
21 3.09 53 3.09 24 3.09 40 3.09 44 3.09 43 3.09 39 3.09 23 3.09
38 0.500 0.167 0.750- 102 1.88 88 1.89 104 1.89 100 1.89 18 3.09 26 3.09 34 3.09 42 3.09
22 3.09 54 3.09 23 3.09 39 3.09 35 3.09 36 3.09 24 3.09 40 3.09
39 0.625 0.250 1.000- 102 1.90 118 1.90 98 1.90 103 1.92 35 3.09 43 3.09 51 3.09 59 3.09
55 3.09 23 3.09 38 3.09 54 3.09 34 3.09 33 3.09 53 3.09 37 3.09
40 0.625 0.250 0.500- 101 1.90 117 1.90 97 1.90 104 1.92 44 3.09 60 3.09 56 3.09 24 3.09
36 3.09 52 3.09 37 3.09 53 3.09 33 3.09 34 3.09 38 3.09 54 3.09
41 0.625 0.583 0.250- 105 1.88 107 1.89 123 1.89 111 1.89 37 3.09 45 3.09 53 3.09 61 3.09
57 3.09 25 3.09 60 3.09 44 3.09 48 3.09 47 3.09 43 3.09 59 3.09
42 0.625 0.917 0.750- 106 1.88 100 1.89 116 1.89 112 1.89 38 3.09 46 3.09 54 3.09 62 3.09
58 3.09 26 3.09 51 3.09 35 3.09 47 3.09 48 3.09 52 3.09 36 3.09
43 0.500 0.500 1.000- 82 1.90 98 1.90 110 1.90 107 1.92 23 3.09 31 3.09 39 3.09 47 3.09
27 3.09 59 3.09 34 3.09 18 3.09 46 3.09 37 3.09 41 3.09 25 3.09
44 0.500 0.500 0.500- 89 1.90 105 1.90 101 1.90 108 1.92 24 3.09 32 3.09 40 3.09 48 3.09
28 3.09 60 3.09 25 3.09 41 3.09 37 3.09 46 3.09 18 3.09 34 3.09
45 0.500 0.833 0.250- 109 1.88 95 1.89 111 1.89 99 1.89 25 3.09 41 3.09 33 3.09 17 3.09
29 3.09 61 3.09 48 3.09 32 3.09 36 3.09 35 3.09 31 3.09 47 3.09
46 0.500 0.667 0.750- 110 1.88 96 1.89 112 1.89 108 1.89 18 3.09 26 3.09 34 3.09 42 3.09
30 3.09 62 3.09 47 3.09 31 3.09 43 3.09 44 3.09 48 3.09 32 3.09
47 0.625 0.750 1.000- 110 1.90 126 1.90 106 1.90 111 1.92 35 3.09 43 3.09 51 3.09 59 3.09
31 3.09 63 3.09 62 3.09 46 3.09 42 3.09 41 3.09 45 3.09 61 3.09
48 0.625 0.750 0.500- 109 1.90 125 1.90 105 1.90 112 1.92 36 3.09 52 3.09 44 3.09 60 3.09
32 3.09 64 3.09 61 3.09 45 3.09 41 3.09 42 3.09 62 3.09 46 3.09
49 0.875 0.083 0.250- 113 1.88 119 1.89 115 1.89 67 1.89 5 3.09 53 3.09 13 3.09 61 3.09
1 3.09 33 3.09 4 3.09 52 3.09 56 3.09 55 3.09 51 3.09 3 3.09
50 0.875 0.417 0.750- 114 1.88 76 1.89 124 1.89 120 1.89 6 3.09 14 3.09 54 3.09 62 3.09
2 3.09 34 3.09 59 3.09 11 3.09 55 3.09 56 3.09 60 3.09 12 3.09
51 0.750 1.000 1.000- 106 1.90 122 1.90 118 1.90 115 1.92 39 3.09 47 3.09 55 3.09 63 3.09
3 3.09 35 3.09 58 3.09 42 3.09 54 3.09 61 3.09 49 3.09 33 3.09
52 0.750 0.000 0.500- 97 1.90 113 1.90 125 1.90 116 1.92 48 3.09 64 3.09 4 3.09 36 3.09
56 3.09 40 3.09 33 3.09 49 3.09 61 3.09 54 3.09 42 3.09 58 3.09
53 0.750 0.333 0.250- 117 1.88 103 1.89 119 1.89 123 1.89 33 3.09 49 3.09 41 3.09 57 3.09
37 3.09 5 3.09 56 3.09 40 3.09 60 3.09 59 3.09 39 3.09 55 3.09
54 0.750 0.167 0.750- 118 1.88 104 1.89 120 1.89 116 1.89 34 3.09 42 3.09 50 3.09 58 3.09
38 3.09 6 3.09 55 3.09 39 3.09 51 3.09 52 3.09 56 3.09 40 3.09
55 0.875 0.250 1.000- 70 1.90 118 1.90 114 1.90 119 1.92 3 3.09 11 3.09 51 3.09 59 3.09
7 3.09 39 3.09 54 3.09 6 3.09 50 3.09 49 3.09 5 3.09 53 3.09
56 0.875 0.250 0.500- 69 1.90 117 1.90 113 1.90 120 1.92 12 3.09 60 3.09 40 3.09 8 3.09
52 3.09 4 3.09 53 3.09 5 3.09 49 3.09 50 3.09 54 3.09 6 3.09
57 0.875 0.583 0.250- 121 1.88 75 1.89 123 1.89 127 1.89 5 3.09 13 3.09 53 3.09 61 3.09
9 3.09 41 3.09 60 3.09 12 3.09 64 3.09 63 3.09 11 3.09 59 3.09
58 0.875 0.917 0.750- 122 1.88 116 1.89 68 1.89 128 1.89 6 3.09 14 3.09 54 3.09 62 3.09
10 3.09 42 3.09 3 3.09 51 3.09 63 3.09 64 3.09 4 3.09 52 3.09
59 0.750 0.500 1.000- 98 1.90 114 1.90 126 1.90 123 1.92 39 3.09 47 3.09 55 3.09 63 3.09
43 3.09 11 3.09 34 3.09 50 3.09 62 3.09 53 3.09 41 3.09 57 3.09
60 0.750 0.500 0.500- 105 1.90 121 1.90 117 1.90 124 1.92 40 3.09 48 3.09 56 3.09 64 3.09
44 3.09 12 3.09 57 3.09 41 3.09 53 3.09 62 3.09 50 3.09 34 3.09
61 0.750 0.833 0.250- 125 1.88 111 1.89 127 1.89 115 1.89 41 3.09 57 3.09 49 3.09 33 3.09
13 3.09 45 3.09 48 3.09 64 3.09 52 3.09 51 3.09 63 3.09 47 3.09
62 0.750 0.667 0.750- 126 1.88 112 1.89 128 1.89 124 1.89 34 3.09 42 3.09 50 3.09 58 3.09
14 3.09 46 3.09 47 3.09 63 3.09 59 3.09 60 3.09 48 3.09 64 3.09
63 0.875 0.750 1.000- 78 1.90 126 1.90 122 1.90 127 1.92 3 3.09 11 3.09 51 3.09 59 3.09
15 3.09 47 3.09 14 3.09 62 3.09 58 3.09 57 3.09 61 3.09 13 3.09
64 0.875 0.750 0.500- 77 1.90 125 1.90 121 1.90 128 1.92 4 3.09 52 3.09 12 3.09 60 3.09
16 3.09 48 3.09 13 3.09 61 3.09 57 3.09 58 3.09 14 3.09 62 3.09
65 0.125 0.083 0.436- 1 1.88 4 1.90 20 1.90 8 1.90
66 0.125 0.417 0.936- 2 1.88 11 1.90 27 1.90 7 1.90
67 0.000 0.000 0.189- 1 1.89 49 1.89 13 1.89 3 1.92
68 0.000 1.000 0.689- 10 1.89 58 1.89 6 1.89 4 1.92
69 0.000 0.333 0.436- 5 1.88 8 1.90 56 1.90 12 1.90
70 0.000 0.167 0.936- 6 1.88 7 1.90 55 1.90 3 1.90
71 0.125 0.250 0.189- 1 1.89 5 1.89 21 1.89 7 1.92
72 0.125 0.250 0.689- 6 1.89 22 1.89 2 1.89 8 1.92
73 0.125 0.583 0.436- 9 1.88 12 1.90 28 1.90 16 1.90
74 0.125 0.917 0.936- 10 1.88 3 1.90 19 1.90 15 1.90
75 0.000 0.500 0.189- 9 1.89 57 1.89 5 1.89 11 1.92
76 0.000 0.500 0.689- 2 1.89 50 1.89 14 1.89 12 1.92
77 0.000 0.833 0.436- 13 1.88 16 1.90 64 1.90 4 1.90
78 0.000 0.667 0.936- 14 1.88 15 1.90 63 1.90 11 1.90
79 0.125 0.750 0.189- 13 1.89 29 1.89 9 1.89 15 1.92
80 0.125 0.750 0.689- 14 1.89 30 1.89 10 1.89 16 1.92
81 0.375 0.083 0.436- 17 1.88 20 1.90 36 1.90 24 1.90
82 0.375 0.417 0.936- 18 1.88 27 1.90 43 1.90 23 1.90
83 0.250 0.000 0.189- 1 1.89 17 1.89 29 1.89 19 1.92
84 0.250 1.000 0.689- 10 1.89 26 1.89 22 1.89 20 1.92
85 0.250 0.333 0.436- 21 1.88 8 1.90 24 1.90 28 1.90
86 0.250 0.167 0.936- 22 1.88 7 1.90 23 1.90 19 1.90
87 0.375 0.250 0.189- 17 1.89 21 1.89 37 1.89 23 1.92
88 0.375 0.250 0.689- 22 1.89 38 1.89 18 1.89 24 1.92
89 0.375 0.583 0.436- 25 1.88 28 1.90 44 1.90 32 1.90
90 0.375 0.917 0.936- 26 1.88 19 1.90 35 1.90 31 1.90
91 0.250 0.500 0.189- 9 1.89 25 1.89 21 1.89 27 1.92
92 0.250 0.500 0.689- 2 1.89 18 1.89 30 1.89 28 1.92
93 0.250 0.833 0.436- 29 1.88 16 1.90 32 1.90 20 1.90
94 0.250 0.667 0.936- 30 1.88 15 1.90 31 1.90 27 1.90
95 0.375 0.750 0.189- 29 1.89 45 1.89 25 1.89 31 1.92
96 0.375 0.750 0.689- 30 1.89 46 1.89 26 1.89 32 1.92
97 0.625 0.083 0.436- 33 1.88 36 1.90 52 1.90 40 1.90
98 0.625 0.417 0.936- 34 1.88 43 1.90 59 1.90 39 1.90
99 0.500 0.000 0.189- 17 1.89 33 1.89 45 1.89 35 1.92
100 0.500 1.000 0.689- 26 1.89 42 1.89 38 1.89 36 1.92
101 0.500 0.333 0.436- 37 1.88 24 1.90 40 1.90 44 1.90
102 0.500 0.167 0.936- 38 1.88 23 1.90 39 1.90 35 1.90
103 0.625 0.250 0.189- 33 1.89 37 1.89 53 1.89 39 1.92
104 0.625 0.250 0.689- 38 1.89 54 1.89 34 1.89 40 1.92
105 0.625 0.583 0.436- 41 1.88 44 1.90 60 1.90 48 1.90
106 0.625 0.917 0.936- 42 1.88 35 1.90 51 1.90 47 1.90
107 0.500 0.500 0.189- 25 1.89 41 1.89 37 1.89 43 1.92
108 0.500 0.500 0.689- 18 1.89 34 1.89 46 1.89 44 1.92
109 0.500 0.833 0.436- 45 1.88 32 1.90 48 1.90 36 1.90
110 0.500 0.667 0.936- 46 1.88 31 1.90 47 1.90 43 1.90
111 0.625 0.750 0.189- 45 1.89 61 1.89 41 1.89 47 1.92
112 0.625 0.750 0.689- 46 1.89 62 1.89 42 1.89 48 1.92
113 0.875 0.083 0.436- 49 1.88 4 1.90 52 1.90 56 1.90
114 0.875 0.417 0.936- 50 1.88 11 1.90 59 1.90 55 1.90
115 0.750 0.000 0.189- 33 1.89 49 1.89 61 1.89 51 1.92
116 0.750 1.000 0.689- 42 1.89 58 1.89 54 1.89 52 1.92
117 0.750 0.333 0.436- 53 1.88 40 1.90 56 1.90 60 1.90
118 0.750 0.167 0.936- 54 1.88 39 1.90 55 1.90 51 1.90
119 0.875 0.250 0.189- 49 1.89 5 1.89 53 1.89 55 1.92
120 0.875 0.250 0.689- 6 1.89 54 1.89 50 1.89 56 1.92
121 0.875 0.583 0.436- 57 1.88 12 1.90 60 1.90 64 1.90
122 0.875 0.917 0.936- 58 1.88 51 1.90 3 1.90 63 1.90
123 0.750 0.500 0.189- 41 1.89 57 1.89 53 1.89 59 1.92
124 0.750 0.500 0.689- 34 1.89 50 1.89 62 1.89 60 1.92
125 0.750 0.833 0.436- 61 1.88 48 1.90 64 1.90 52 1.90
126 0.750 0.667 0.936- 62 1.88 47 1.90 63 1.90 59 1.90
127 0.875 0.750 0.189- 13 1.89 61 1.89 57 1.89 63 1.92
128 0.875 0.750 0.689- 14 1.89 62 1.89 58 1.89 64 1.92
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 0.083333300 0.249844000
0.125000000 0.416667000 0.749844000
0.000000000 0.999999000 0.999835000
0.000000000 0.000000516 0.499835000
0.000000000 0.333333000 0.249844000
0.000000000 0.166667000 0.749844000
0.125000000 0.249999000 0.999835000
0.125000000 0.250001000 0.499835000
0.125000000 0.583333000 0.249844000
0.125000000 0.916667000 0.749844000
0.000000000 0.499999000 0.999835000
0.000000000 0.500001000 0.499835000
0.000000000 0.833333000 0.249844000
0.000000000 0.666667000 0.749844000
0.125000000 0.749999000 0.999835000
0.125000000 0.750001000 0.499835000
0.375000000 0.083333300 0.249844000
0.375000000 0.416667000 0.749844000
0.250000000 0.999999000 0.999835000
0.250000000 0.000000516 0.499835000
0.250000000 0.333333000 0.249844000
0.250000000 0.166667000 0.749844000
0.375000000 0.249999000 0.999835000
0.375000000 0.250001000 0.499835000
0.375000000 0.583333000 0.249844000
0.375000000 0.916667000 0.749844000
0.250000000 0.499999000 0.999835000
0.250000000 0.500001000 0.499835000
0.250000000 0.833333000 0.249844000
0.250000000 0.666667000 0.749844000
0.375000000 0.749999000 0.999835000
0.375000000 0.750001000 0.499835000
0.625000000 0.083333300 0.249844000
0.625000000 0.416667000 0.749844000
0.500000000 0.999999000 0.999835000
0.500000000 0.000000516 0.499835000
0.500000000 0.333333000 0.249844000
0.500000000 0.166667000 0.749844000
0.625000000 0.249999000 0.999835000
0.625000000 0.250001000 0.499835000
0.625000000 0.583333000 0.249844000
0.625000000 0.916667000 0.749844000
0.500000000 0.499999000 0.999835000
0.500000000 0.500001000 0.499835000
0.500000000 0.833333000 0.249844000
0.500000000 0.666667000 0.749844000
0.625000000 0.749999000 0.999835000
0.625000000 0.750001000 0.499835000
0.875000000 0.083333300 0.249844000
0.875000000 0.416667000 0.749844000
0.750000000 0.999999000 0.999835000
0.750000000 0.000000516 0.499835000
0.750000000 0.333333000 0.249844000
0.750000000 0.166667000 0.749844000
0.875000000 0.249999000 0.999835000
0.875000000 0.250001000 0.499835000
0.875000000 0.583333000 0.249844000
0.875000000 0.916667000 0.749844000
0.750000000 0.499999000 0.999835000
0.750000000 0.500001000 0.499835000
0.750000000 0.833333000 0.249844000
0.750000000 0.666667000 0.749844000
0.875000000 0.749999000 0.999835000
0.875000000 0.750001000 0.499835000
0.125000000 0.083332300 0.436136000
0.125000000 0.416668000 0.936136000
0.000000000 0.000000000 0.189274000
0.000000000 0.999999576 0.689274000
0.000000000 0.333332000 0.436136000
0.000000000 0.166668000 0.936136000
0.125000000 0.250000000 0.189274000
0.125000000 0.250000000 0.689274000
0.125000000 0.583332000 0.436136000
0.125000000 0.916668000 0.936136000
0.000000000 0.500000000 0.189274000
0.000000000 0.500000000 0.689274000
0.000000000 0.833332000 0.436136000
0.000000000 0.666668000 0.936136000
0.125000000 0.750000000 0.189274000
0.125000000 0.750000000 0.689274000
0.375000000 0.083332300 0.436136000
0.375000000 0.416668000 0.936136000
0.250000000 0.000000000 0.189274000
0.250000000 0.999999576 0.689274000
0.250000000 0.333332000 0.436136000
0.250000000 0.166668000 0.936136000
0.375000000 0.250000000 0.189274000
0.375000000 0.250000000 0.689274000
0.375000000 0.583332000 0.436136000
0.375000000 0.916668000 0.936136000
0.250000000 0.500000000 0.189274000
0.250000000 0.500000000 0.689274000
0.250000000 0.833332000 0.436136000
0.250000000 0.666668000 0.936136000
0.375000000 0.750000000 0.189274000
0.375000000 0.750000000 0.689274000
0.625000000 0.083332300 0.436136000
0.625000000 0.416668000 0.936136000
0.500000000 0.000000000 0.189274000
0.500000000 0.999999576 0.689274000
0.500000000 0.333332000 0.436136000
0.500000000 0.166668000 0.936136000
0.625000000 0.250000000 0.189274000
0.625000000 0.250000000 0.689274000
0.625000000 0.583332000 0.436136000
0.625000000 0.916668000 0.936136000
0.500000000 0.500000000 0.189274000
0.500000000 0.500000000 0.689274000
0.500000000 0.833332000 0.436136000
0.500000000 0.666668000 0.936136000
0.625000000 0.750000000 0.189274000
0.625000000 0.750000000 0.689274000
0.875000000 0.083332300 0.436136000
0.875000000 0.416668000 0.936136000
0.750000000 0.000000000 0.189274000
0.750000000 0.999999576 0.689274000
0.750000000 0.333332000 0.436136000
0.750000000 0.166668000 0.936136000
0.875000000 0.250000000 0.189274000
0.875000000 0.250000000 0.689274000
0.875000000 0.583332000 0.436136000
0.875000000 0.916668000 0.936136000
0.750000000 0.500000000 0.189274000
0.750000000 0.500000000 0.689274000
0.750000000 0.833332000 0.436136000
0.750000000 0.666668000 0.936136000
0.875000000 0.750000000 0.189274000
0.875000000 0.750000000 0.689274000
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
----------------------------------------------------------------------------------------
KPOINTS: some comment make VASP happy
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.026985746 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.031160511 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.032971308 0.000000000 0.000000000 0.333333333
Length of vectors
0.026985746 0.031160511 0.032971308
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 14 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
0.000000 0.000000 0.333333 2.000000
0.333333 0.000000 0.333333 2.000000
-0.333333 0.000000 0.333333 2.000000
0.000000 0.333333 0.333333 2.000000
0.000000 -0.333333 0.333333 2.000000
0.333333 0.333333 0.333333 2.000000
-0.333333 -0.333333 0.333333 2.000000
-0.333333 0.333333 -0.333333 2.000000
0.333333 -0.333333 -0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.026986 0.000000 0.000000 2.000000
0.000000 0.031161 0.000000 2.000000
0.026986 0.031161 0.000000 2.000000
-0.026986 0.031161 0.000000 2.000000
0.000000 0.000000 0.032971 2.000000
0.026986 0.000000 0.032971 2.000000
-0.026986 0.000000 0.032971 2.000000
0.000000 0.031161 0.032971 2.000000
0.000000 -0.031161 0.032971 2.000000
0.026986 0.031161 0.032971 2.000000
-0.026986 -0.031161 0.032971 2.000000
-0.026986 0.031161 -0.032971 2.000000
0.026986 -0.031161 -0.032971 2.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 27 k-points in 1st BZ
the following 27 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.03703704 1 t-inv F
0.333333 0.000000 0.000000 0.03703704 2 t-inv F
0.000000 0.333333 0.000000 0.03703704 3 t-inv F
0.333333 0.333333 0.000000 0.03703704 4 t-inv F
-0.333333 0.333333 0.000000 0.03703704 5 t-inv F
0.000000 0.000000 0.333333 0.03703704 6 t-inv F
0.333333 0.000000 0.333333 0.03703704 7 t-inv F
-0.333333 0.000000 0.333333 0.03703704 8 t-inv F
0.000000 0.333333 0.333333 0.03703704 9 t-inv F
0.000000 -0.333333 0.333333 0.03703704 10 t-inv F
0.333333 0.333333 0.333333 0.03703704 11 t-inv F
-0.333333 -0.333333 0.333333 0.03703704 12 t-inv F
-0.333333 0.333333 -0.333333 0.03703704 13 t-inv F
0.333333 -0.333333 -0.333333 0.03703704 14 t-inv F
-0.333333 -0.000000 -0.000000 0.03703704 2 t-inv T
-0.000000 -0.333333 -0.000000 0.03703704 3 t-inv T
-0.333333 -0.333333 -0.000000 0.03703704 4 t-inv T
0.333333 -0.333333 -0.000000 0.03703704 5 t-inv T
-0.000000 -0.000000 -0.333333 0.03703704 6 t-inv T
-0.333333 -0.000000 -0.333333 0.03703704 7 t-inv T
0.333333 -0.000000 -0.333333 0.03703704 8 t-inv T
-0.000000 -0.333333 -0.333333 0.03703704 9 t-inv T
-0.000000 0.333333 -0.333333 0.03703704 10 t-inv T
-0.333333 -0.333333 -0.333333 0.03703704 11 t-inv T
0.333333 0.333333 -0.333333 0.03703704 12 t-inv T
0.333333 -0.333333 0.333333 0.03703704 13 t-inv T
-0.333333 0.333333 0.333333 0.03703704 14 t-inv T
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 321
number of dos NEDOS = 301 number of ions NIONS = 128
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 411600
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 10500
dimension x,y,z NGX = 84 NGY = 70 NGZ = 70
dimension x,y,z NGXF= 168 NGYF= 140 NGZF= 140
support grid NGXF= 168 NGYF= 140 NGZF= 140
ions per type = 64 64
NGX,Y,Z is equivalent to a cutoff of 11.31, 10.88, 11.51 a.u.
NGXF,Y,Z is equivalent to a cutoff of 22.61, 21.76, 23.02 a.u.
SYSTEM = unknown system
POSCAR = some random comment to make VASP happy
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 0 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 20.14 17.44 16.49*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-08 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000
Ionic relaxation
EDIFFG = 0.1E-07 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.349E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 12.01
Ionic Valenz
ZVAL = 4.00 4.00
Atomic Wigner-Seitz radii
RWIGS = -1.00 -1.00
virtual crystal weights
VCA = 1.00 1.00
NELECT = 512.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 0; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.78E-12 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 10.44 70.43
Fermi-wavevector in a.u.,A,eV,Ry = 1.189171 2.247208 19.240389 1.414129
Thomas-Fermi vector in A = 2.325285
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= T determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 65
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1335.86
direct lattice vectors reciprocal lattice vectors
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
length of vectors
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
old parameters found on file WAVECAR:
energy-cutoff : 400.00
volume of cell : 1325.19
direct lattice vectors reciprocal lattice vectors
12.319600105 0.000000000 0.000000000 0.081171466 0.000000000 0.000000000
0.000000000 10.669086456 0.000000000 0.000000000 0.093728737 0.000000000
0.000000000 0.000000000 10.082200050 0.000000000 0.000000000 0.099184701
length of vectors
k-points in units of 2pi/SCALE and weight: some comment make VASP happy
0.00000000 0.00000000 0.00000000 0.037
0.02698575 0.00000000 0.00000000 0.074
0.00000000 0.03116051 0.00000000 0.074
0.02698575 0.03116051 0.00000000 0.074
-0.02698575 0.03116051 0.00000000 0.074
0.00000000 0.00000000 0.03297131 0.074
0.02698575 0.00000000 0.03297131 0.074
-0.02698575 0.00000000 0.03297131 0.074
0.00000000 0.03116051 0.03297131 0.074
0.00000000 -0.03116051 0.03297131 0.074
0.02698575 0.03116051 0.03297131 0.074
-0.02698575 -0.03116051 0.03297131 0.074
-0.02698575 0.03116051 -0.03297131 0.074
0.02698575 -0.03116051 -0.03297131 0.074
k-points in reciprocal lattice and weights: some comment make VASP happy
0.00000000 0.00000000 0.00000000 0.037
0.33333333 0.00000000 0.00000000 0.074
0.00000000 0.33333333 0.00000000 0.074
0.33333333 0.33333333 0.00000000 0.074
-0.33333333 0.33333333 0.00000000 0.074
0.00000000 0.00000000 0.33333333 0.074
0.33333333 0.00000000 0.33333333 0.074
-0.33333333 0.00000000 0.33333333 0.074
0.00000000 0.33333333 0.33333333 0.074
0.00000000 -0.33333333 0.33333333 0.074
0.33333333 0.33333333 0.33333333 0.074
-0.33333333 -0.33333333 0.33333333 0.074
-0.33333333 0.33333333 -0.33333333 0.074
0.33333333 -0.33333333 -0.33333333 0.074
position of ions in fractional coordinates (direct lattice)
0.12500000 0.08333330 0.24984400
0.12500000 0.41666700 0.74984400
0.00000000 0.99999900 0.99983500
0.00000000 0.00000052 0.49983500
0.00000000 0.33333300 0.24984400
0.00000000 0.16666700 0.74984400
0.12500000 0.24999900 0.99983500
0.12500000 0.25000100 0.49983500
0.12500000 0.58333300 0.24984400
0.12500000 0.91666700 0.74984400
0.00000000 0.49999900 0.99983500
0.00000000 0.50000100 0.49983500
0.00000000 0.83333300 0.24984400
0.00000000 0.66666700 0.74984400
0.12500000 0.74999900 0.99983500
0.12500000 0.75000100 0.49983500
0.37500000 0.08333330 0.24984400
0.37500000 0.41666700 0.74984400
0.25000000 0.99999900 0.99983500
0.25000000 0.00000052 0.49983500
0.25000000 0.33333300 0.24984400
0.25000000 0.16666700 0.74984400
0.37500000 0.24999900 0.99983500
0.37500000 0.25000100 0.49983500
0.37500000 0.58333300 0.24984400
0.37500000 0.91666700 0.74984400
0.25000000 0.49999900 0.99983500
0.25000000 0.50000100 0.49983500
0.25000000 0.83333300 0.24984400
0.25000000 0.66666700 0.74984400
0.37500000 0.74999900 0.99983500
0.37500000 0.75000100 0.49983500
0.62500000 0.08333330 0.24984400
0.62500000 0.41666700 0.74984400
0.50000000 0.99999900 0.99983500
0.50000000 0.00000052 0.49983500
0.50000000 0.33333300 0.24984400
0.50000000 0.16666700 0.74984400
0.62500000 0.24999900 0.99983500
0.62500000 0.25000100 0.49983500
0.62500000 0.58333300 0.24984400
0.62500000 0.91666700 0.74984400
0.50000000 0.49999900 0.99983500
0.50000000 0.50000100 0.49983500
0.50000000 0.83333300 0.24984400
0.50000000 0.66666700 0.74984400
0.62500000 0.74999900 0.99983500
0.62500000 0.75000100 0.49983500
0.87500000 0.08333330 0.24984400
0.87500000 0.41666700 0.74984400
0.75000000 0.99999900 0.99983500
0.75000000 0.00000052 0.49983500
0.75000000 0.33333300 0.24984400
0.75000000 0.16666700 0.74984400
0.87500000 0.24999900 0.99983500
0.87500000 0.25000100 0.49983500
0.87500000 0.58333300 0.24984400
0.87500000 0.91666700 0.74984400
0.75000000 0.49999900 0.99983500
0.75000000 0.50000100 0.49983500
0.75000000 0.83333300 0.24984400
0.75000000 0.66666700 0.74984400
0.87500000 0.74999900 0.99983500
0.87500000 0.75000100 0.49983500
0.12500000 0.08333230 0.43613600
0.12500000 0.41666800 0.93613600
0.00000000 0.00000000 0.18927400
0.00000000 0.99999958 0.68927400
0.00000000 0.33333200 0.43613600
0.00000000 0.16666800 0.93613600
0.12500000 0.25000000 0.18927400
0.12500000 0.25000000 0.68927400
0.12500000 0.58333200 0.43613600
0.12500000 0.91666800 0.93613600
0.00000000 0.50000000 0.18927400
0.00000000 0.50000000 0.68927400
0.00000000 0.83333200 0.43613600
0.00000000 0.66666800 0.93613600
0.12500000 0.75000000 0.18927400
0.12500000 0.75000000 0.68927400
0.37500000 0.08333230 0.43613600
0.37500000 0.41666800 0.93613600
0.25000000 0.00000000 0.18927400
0.25000000 0.99999958 0.68927400
0.25000000 0.33333200 0.43613600
0.25000000 0.16666800 0.93613600
0.37500000 0.25000000 0.18927400
0.37500000 0.25000000 0.68927400
0.37500000 0.58333200 0.43613600
0.37500000 0.91666800 0.93613600
0.25000000 0.50000000 0.18927400
0.25000000 0.50000000 0.68927400
0.25000000 0.83333200 0.43613600
0.25000000 0.66666800 0.93613600
0.37500000 0.75000000 0.18927400
0.37500000 0.75000000 0.68927400
0.62500000 0.08333230 0.43613600
0.62500000 0.41666800 0.93613600
0.50000000 0.00000000 0.18927400
0.50000000 0.99999958 0.68927400
0.50000000 0.33333200 0.43613600
0.50000000 0.16666800 0.93613600
0.62500000 0.25000000 0.18927400
0.62500000 0.25000000 0.68927400
0.62500000 0.58333200 0.43613600
0.62500000 0.91666800 0.93613600
0.50000000 0.50000000 0.18927400
0.50000000 0.50000000 0.68927400
0.50000000 0.83333200 0.43613600
0.50000000 0.66666800 0.93613600
0.62500000 0.75000000 0.18927400
0.62500000 0.75000000 0.68927400
0.87500000 0.08333230 0.43613600
0.87500000 0.41666800 0.93613600
0.75000000 0.00000000 0.18927400
0.75000000 0.99999958 0.68927400
0.75000000 0.33333200 0.43613600
0.75000000 0.16666800 0.93613600
0.87500000 0.25000000 0.18927400
0.87500000 0.25000000 0.68927400
0.87500000 0.58333200 0.43613600
0.87500000 0.91666800 0.93613600
0.75000000 0.50000000 0.18927400
0.75000000 0.50000000 0.68927400
0.75000000 0.83333200 0.43613600
0.75000000 0.66666800 0.93613600
0.87500000 0.75000000 0.18927400
0.87500000 0.75000000 0.68927400
position of ions in cartesian coordinates (Angst):
1.54402500 0.89144131 2.52587287
1.54402500 4.45721190 7.58077287
0.00000000 10.69728930 10.10813188
0.00000000 0.00000552 5.05323188
0.00000000 3.56576310 2.52587287
0.00000000 1.78288690 7.58077287
1.54402500 2.67431430 10.10813188
1.54402500 2.67433570 5.05323188
1.54402500 6.24008810 2.52587287
1.54402500 9.80586190 7.58077287
0.00000000 5.34863930 10.10813188
0.00000000 5.34866070 5.05323188
0.00000000 8.91441310 2.52587287
0.00000000 7.13153690 7.58077287
1.54402500 8.02296430 10.10813188
1.54402500 8.02298570 5.05323188
4.63207500 0.89144131 2.52587287
4.63207500 4.45721190 7.58077287
3.08805000 10.69728930 10.10813188
3.08805000 0.00000552 5.05323188
3.08805000 3.56576310 2.52587287
3.08805000 1.78288690 7.58077287
4.63207500 2.67431430 10.10813188
4.63207500 2.67433570 5.05323188
4.63207500 6.24008810 2.52587287
4.63207500 9.80586190 7.58077287
3.08805000 5.34863930 10.10813188
3.08805000 5.34866070 5.05323188
3.08805000 8.91441310 2.52587287
3.08805000 7.13153690 7.58077287
4.63207500 8.02296430 10.10813188
4.63207500 8.02298570 5.05323188
7.72012500 0.89144131 2.52587287
7.72012500 4.45721190 7.58077287
6.17610000 10.69728930 10.10813188
6.17610000 0.00000552 5.05323188
6.17610000 3.56576310 2.52587287
6.17610000 1.78288690 7.58077287
7.72012500 2.67431430 10.10813188
7.72012500 2.67433570 5.05323188
7.72012500 6.24008810 2.52587287
7.72012500 9.80586190 7.58077287
6.17610000 5.34863930 10.10813188
6.17610000 5.34866070 5.05323188
6.17610000 8.91441310 2.52587287
6.17610000 7.13153690 7.58077287
7.72012500 8.02296430 10.10813188
7.72012500 8.02298570 5.05323188
10.80817500 0.89144131 2.52587287
10.80817500 4.45721190 7.58077287
9.26415000 10.69728930 10.10813188
9.26415000 0.00000552 5.05323188
9.26415000 3.56576310 2.52587287
9.26415000 1.78288690 7.58077287
10.80817500 2.67431430 10.10813188
10.80817500 2.67433570 5.05323188
10.80817500 6.24008810 2.52587287
10.80817500 9.80586190 7.58077287
9.26415000 5.34863930 10.10813188
9.26415000 5.34866070 5.05323188
9.26415000 8.91441310 2.52587287
9.26415000 7.13153690 7.58077287
10.80817500 8.02296430 10.10813188
10.80817500 8.02298570 5.05323188
1.54402500 0.89143061 4.40924773
1.54402500 4.45722260 9.46414773
0.00000000 0.00000000 1.91352229
0.00000000 10.69729546 6.96842229
0.00000000 3.56575240 4.40924773
0.00000000 1.78289760 9.46414773
1.54402500 2.67432500 1.91352229
1.54402500 2.67432500 6.96842229
1.54402500 6.24007740 4.40924773
1.54402500 9.80587260 9.46414773
0.00000000 5.34865000 1.91352229
0.00000000 5.34865000 6.96842229
0.00000000 8.91440240 4.40924773
0.00000000 7.13154760 9.46414773
1.54402500 8.02297500 1.91352229
1.54402500 8.02297500 6.96842229
4.63207500 0.89143061 4.40924773
4.63207500 4.45722260 9.46414773
3.08805000 0.00000000 1.91352229
3.08805000 10.69729546 6.96842229
3.08805000 3.56575240 4.40924773
3.08805000 1.78289760 9.46414773
4.63207500 2.67432500 1.91352229
4.63207500 2.67432500 6.96842229
4.63207500 6.24007740 4.40924773
4.63207500 9.80587260 9.46414773
3.08805000 5.34865000 1.91352229
3.08805000 5.34865000 6.96842229
3.08805000 8.91440240 4.40924773
3.08805000 7.13154760 9.46414773
4.63207500 8.02297500 1.91352229
4.63207500 8.02297500 6.96842229
7.72012500 0.89143061 4.40924773
7.72012500 4.45722260 9.46414773
6.17610000 0.00000000 1.91352229
6.17610000 10.69729546 6.96842229
6.17610000 3.56575240 4.40924773
6.17610000 1.78289760 9.46414773
7.72012500 2.67432500 1.91352229
7.72012500 2.67432500 6.96842229
7.72012500 6.24007740 4.40924773
7.72012500 9.80587260 9.46414773
6.17610000 5.34865000 1.91352229
6.17610000 5.34865000 6.96842229
6.17610000 8.91440240 4.40924773
6.17610000 7.13154760 9.46414773
7.72012500 8.02297500 1.91352229
7.72012500 8.02297500 6.96842229
10.80817500 0.89143061 4.40924773
10.80817500 4.45722260 9.46414773
9.26415000 0.00000000 1.91352229
9.26415000 10.69729546 6.96842229
9.26415000 3.56575240 4.40924773
9.26415000 1.78289760 9.46414773
10.80817500 2.67432500 1.91352229
10.80817500 2.67432500 6.96842229
10.80817500 6.24007740 4.40924773
10.80817500 9.80587260 9.46414773
9.26415000 5.34865000 1.91352229
9.26415000 5.34865000 6.96842229
9.26415000 8.91440240 4.40924773
9.26415000 7.13154760 9.46414773
10.80817500 8.02297500 1.91352229
10.80817500 8.02297500 6.96842229
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 24247
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 24248
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 24261
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 24297
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 24297
k-point 6 : 0.0000 0.0000 0.3333 plane waves: 24299
k-point 7 : 0.3333 0.0000 0.3333 plane waves: 24272
k-point 8 : -0.3333 0.0000 0.3333 plane waves: 24272
k-point 9 : 0.0000 0.3333 0.3333 plane waves: 24251
k-point 10 : 0.0000-0.3333 0.3333 plane waves: 24251
k-point 11 : 0.3333 0.3333 0.3333 plane waves: 24258
k-point 12 : -0.3333-0.3333 0.3333 plane waves: 24258
k-point 13 : -0.3333 0.3333-0.3333 plane waves: 24258
k-point 14 : 0.3333-0.3333-0.3333 plane waves: 24258
maximum and minimum number of plane-waves per node : 24299 24247
maximum number of plane-waves: 24299
maximum index in each direction:
IXMAX= 20 IYMAX= 17 IZMAX= 16
IXMIN= -20 IYMIN= -17 IZMIN= -16
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 2261005. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 93308. kBytes
fftplans : 113644. kBytes
grid : 202836. kBytes
one-center: 393. kBytes
wavefun : 1820824. kBytes
INWAV: cpu time 0.8322: real time 0.8329
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 10034 (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 0.0750: real time 0.0749
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0792: real time 0.0795
SETDIJ: cpu time 0.0784: real time 0.0785
EDDAV: cpu time 18.4071: real time 18.4593
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.8165: real time 0.8176
MIXING: cpu time 0.0565: real time 0.0566
--------------------------------------------
LOOP: cpu time 19.4429: real time 19.4966
eigenvalue-minimisations : 10551
total energy-change (2. order) :-0.9579658E+03 (-0.1230887E+03)
number of electron 512.0000007 magnetization
augmentation part -8.0413101 magnetization
Broyden mixing:
rms(total) = 0.23105E+01 rms(broyden)= 0.23103E+01
rms(prec ) = 0.25732E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.35948735
-Hartree energ DENC = -2058.18813898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.02106589
PAW double counting = 85390.42360578 -84311.74845247
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1098.34582158
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -957.96578800 eV
energy without entropy = -957.96578800 energy(sigma->0) = -957.96578800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
POTLOK: cpu time 0.0565: real time 0.0565
SETDIJ: cpu time 0.0806: real time 0.0807
EDDAV: cpu time 18.0201: real time 18.0682
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7854: real time 0.7863
MIXING: cpu time 0.0586: real time 0.0587
--------------------------------------------
LOOP: cpu time 19.0065: real time 19.0559
eigenvalue-minimisations : 10637
total energy-change (2. order) :-0.6009396E+01 (-0.1452824E+02)
number of electron 512.0000007 magnetization
augmentation part -7.7737357 magnetization
Broyden mixing:
rms(total) = 0.15898E+01 rms(broyden)= 0.15897E+01
rms(prec ) = 0.16210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4286
1.4286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.35948735
-Hartree energ DENC = -2040.29752367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.71435094
PAW double counting = 80736.94315667 -79658.09093434
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1075.57545647
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.97518374 eV
energy without entropy = -963.97518374 energy(sigma->0) = -963.97518374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
POTLOK: cpu time 0.0469: real time 0.0469
SETDIJ: cpu time 0.0835: real time 0.0835
EDDAV: cpu time 18.4041: real time 18.4543
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.7788: real time 0.7792
MIXING: cpu time 0.0523: real time 0.0525
--------------------------------------------
LOOP: cpu time 19.3710: real time 19.4218
eigenvalue-minimisations : 10911
total energy-change (2. order) : 0.1405961E+00 (-0.7149538E+00)
number of electron 512.0000008 magnetization
augmentation part -7.8624296 magnetization
Broyden mixing:
rms(total) = 0.81232E+00 rms(broyden)= 0.81231E+00
rms(prec ) = 0.81499E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8051
0.9546 2.6557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.35948735
-Hartree energ DENC = -2056.80345353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.91132942
PAW double counting = 73254.94079016 -72176.43669937
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1091.37313547
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.83458767 eV
energy without entropy = -963.83458767 energy(sigma->0) = -963.83458767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
POTLOK: cpu time 0.0423: real time 0.0424
SETDIJ: cpu time 0.0822: real time 0.0823
EDDAV: cpu time 18.1588: real time 18.2084
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7862: real time 0.7874
MIXING: cpu time 0.0484: real time 0.0484
--------------------------------------------
LOOP: cpu time 19.1233: real time 19.1743
eigenvalue-minimisations : 10647
total energy-change (2. order) :-0.9525652E-01 (-0.1225303E+00)
number of electron 512.0000007 magnetization
augmentation part -7.9143299 magnetization
Broyden mixing:
rms(total) = 0.16328E+00 rms(broyden)= 0.16328E+00
rms(prec ) = 0.17242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6128
2.4598 1.1893 1.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.35948735
-Hartree energ DENC = -2063.63845793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.41898163
PAW double counting = 66875.28213881 -65797.06537339
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1097.89255650
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.92984418 eV
energy without entropy = -963.92984418 energy(sigma->0) = -963.92984418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
POTLOK: cpu time 0.0537: real time 0.0538
SETDIJ: cpu time 0.0820: real time 0.0820
EDDAV: cpu time 17.9333: real time 17.9836
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7847: real time 0.7859
MIXING: cpu time 0.0472: real time 0.0473
--------------------------------------------
LOOP: cpu time 18.9062: real time 18.9580
eigenvalue-minimisations : 10567
total energy-change (2. order) : 0.1620973E-01 (-0.6840725E-02)
number of electron 512.0000007 magnetization
augmentation part -7.8845362 magnetization
Broyden mixing:
rms(total) = 0.66059E-01 rms(broyden)= 0.66057E-01
rms(prec ) = 0.68698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5735
2.5501 1.7216 1.1134 0.9087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.35948735
-Hartree energ DENC = -2059.62432646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11067728
PAW double counting = 66133.26858554 -65055.05482790
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.20594689
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.91363445 eV
energy without entropy = -963.91363445 energy(sigma->0) = -963.91363445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0541: real time 0.0542
SETDIJ: cpu time 0.0798: real time 0.0800
EDDAV: cpu time 18.2980: real time 18.3521
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7641: real time 0.7651
MIXING: cpu time 0.0588: real time 0.0589
--------------------------------------------
LOOP: cpu time 19.2602: real time 19.3156
eigenvalue-minimisations : 10799
total energy-change (2. order) : 0.1618458E-04 (-0.2600716E-02)
number of electron 512.0000007 magnetization
augmentation part -7.8756697 magnetization
Broyden mixing:
rms(total) = 0.20015E-01 rms(broyden)= 0.20009E-01
rms(prec ) = 0.23198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4777
2.5694 1.5972 1.1567 1.0326 1.0326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.35948735
-Hartree energ DENC = -2059.20945189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.07429863
PAW double counting = 65910.03566809 -64831.81860069
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1093.82415741
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.91361827 eV
energy without entropy = -963.91361827 energy(sigma->0) = -963.91361827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0525: real time 0.0526
SETDIJ: cpu time 0.0817: real time 0.0819
EDDAV: cpu time 17.9432: real time 17.9984
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.7604: real time 0.7611
MIXING: cpu time 0.0438: real time 0.0438
--------------------------------------------
LOOP: cpu time 18.8868: real time 18.9431
eigenvalue-minimisations : 10504
total energy-change (2. order) : 0.6148715E-03 (-0.5488234E-03)
number of electron 512.0000007 magnetization
augmentation part -7.8823077 magnetization
Broyden mixing:
rms(total) = 0.80102E-02 rms(broyden)= 0.80094E-02
rms(prec ) = 0.84610E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4786
2.5824 1.9524 1.0382 1.0382 1.1301 1.1301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.35948735
-Hartree energ DENC = -2060.04841794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13719669
PAW double counting = 65901.04681271 -64822.82775278
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.59884773
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.91300340 eV
energy without entropy = -963.91300340 energy(sigma->0) = -963.91300340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0524: real time 0.0524
SETDIJ: cpu time 0.0779: real time 0.0781
EDDAV: cpu time 17.4466: real time 17.5031
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7905: real time 0.7924
MIXING: cpu time 0.0542: real time 0.0543
--------------------------------------------
LOOP: cpu time 18.4269: real time 18.4856
eigenvalue-minimisations : 10144
total energy-change (2. order) :-0.6285232E-04 (-0.1052463E-03)
number of electron 512.0000007 magnetization
augmentation part -7.8817659 magnetization
Broyden mixing:
rms(total) = 0.32448E-02 rms(broyden)= 0.32434E-02
rms(prec ) = 0.35261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4339
2.6320 2.0239 1.3549 1.0412 1.0412 0.9722 0.9722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.35948735
-Hartree energ DENC = -2059.96490737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13056903
PAW double counting = 65892.25488899 -64814.03249004
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.51856295
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.91306625 eV
energy without entropy = -963.91306625 energy(sigma->0) = -963.91306625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0481: real time 0.0481
SETDIJ: cpu time 0.0804: real time 0.0805
EDDAV: cpu time 17.6602: real time 17.7158
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7897: real time 0.7912
MIXING: cpu time 0.0542: real time 0.0544
--------------------------------------------
LOOP: cpu time 18.6378: real time 18.6953
eigenvalue-minimisations : 10288
total energy-change (2. order) :-0.1561919E-05 (-0.1142985E-04)
number of electron 512.0000007 magnetization
augmentation part -7.8824178 magnetization
Broyden mixing:
rms(total) = 0.20301E-02 rms(broyden)= 0.20300E-02
rms(prec ) = 0.22729E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3892
2.5776 1.8954 1.1184 1.1184 1.2784 1.2784 0.9235 0.9235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.35948735
-Hartree energ DENC = -2060.08509947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13918929
PAW double counting = 65882.19054840 -64803.96781965
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.62980343
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.91306781 eV
energy without entropy = -963.91306781 energy(sigma->0) = -963.91306781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0415: real time 0.0416
SETDIJ: cpu time 0.0817: real time 0.0819
EDDAV: cpu time 18.2466: real time 18.3024
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7921: real time 0.7933
MIXING: cpu time 0.0407: real time 0.0407
--------------------------------------------
LOOP: cpu time 19.2080: real time 19.2653
eigenvalue-minimisations : 10688
total energy-change (2. order) : 0.5722374E-05 (-0.1798859E-05)
number of electron 512.0000007 magnetization
augmentation part -7.8822306 magnetization
Broyden mixing:
rms(total) = 0.10745E-02 rms(broyden)= 0.10744E-02
rms(prec ) = 0.11202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5300
2.4319 2.4319 1.9628 1.9628 1.0853 1.0853 1.0081 1.0081 0.7933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.35948735
-Hartree energ DENC = -2060.04147185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13592218
PAW double counting = 65887.74660122 -64809.52366891
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.58924508
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.91306209 eV
energy without entropy = -963.91306209 energy(sigma->0) = -963.91306209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0573: real time 0.0574
SETDIJ: cpu time 0.0818: real time 0.0819
EDDAV: cpu time 17.8761: real time 17.9284
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.7875: real time 0.7893
MIXING: cpu time 0.0596: real time 0.0598
--------------------------------------------
LOOP: cpu time 18.8678: real time 18.9223
eigenvalue-minimisations : 10495
total energy-change (2. order) :-0.2431898E-05 (-0.2142328E-05)
number of electron 512.0000007 magnetization
augmentation part -7.8817028 magnetization
Broyden mixing:
rms(total) = 0.80574E-03 rms(broyden)= 0.80558E-03
rms(prec ) = 0.96918E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4745
2.8211 2.5177 1.8868 1.1888 1.1888 1.1485 1.1485 1.0121 1.0121 0.8205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.35948735
-Hartree energ DENC = -2059.98474516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13148838
PAW double counting = 65884.95825051 -64806.73493837
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.53656992
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.91306452 eV
energy without entropy = -963.91306452 energy(sigma->0) = -963.91306452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0484: real time 0.0485
SETDIJ: cpu time 0.0815: real time 0.0816
EDDAV: cpu time 17.5145: real time 17.5652
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7847: real time 0.7857
MIXING: cpu time 0.0594: real time 0.0596
--------------------------------------------
LOOP: cpu time 18.4937: real time 18.5458
eigenvalue-minimisations : 10135
total energy-change (2. order) : 0.2073950E-05 (-0.9667799E-06)
number of electron 512.0000007 magnetization
augmentation part -7.8820641 magnetization
Broyden mixing:
rms(total) = 0.45850E-03 rms(broyden)= 0.45847E-03
rms(prec ) = 0.50091E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3999
2.6636 2.5252 1.8589 1.3038 1.3038 1.1493 1.1493 1.0188 1.0188 0.8081
0.5997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.35948735
-Hartree energ DENC = -2060.03468388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13518778
PAW double counting = 65882.61967928 -64804.39636918
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.58281336
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.91306245 eV
energy without entropy = -963.91306245 energy(sigma->0) = -963.91306245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0522: real time 0.0523
SETDIJ: cpu time 0.0823: real time 0.0823
EDDAV: cpu time 18.2945: real time 18.3508
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7701: real time 0.7718
MIXING: cpu time 0.0582: real time 0.0583
--------------------------------------------
LOOP: cpu time 19.2628: real time 19.3210
eigenvalue-minimisations : 10750
total energy-change (2. order) : 0.1549120E-07 (-0.9851101E-07)
number of electron 512.0000007 magnetization
augmentation part -7.8820952 magnetization
Broyden mixing:
rms(total) = 0.21841E-03 rms(broyden)= 0.21840E-03
rms(prec ) = 0.23751E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4550
2.7792 2.6050 1.9606 1.6029 1.6029 1.2137 1.2137 0.9976 0.9976 0.9309
0.7780 0.7780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.35948735
-Hartree energ DENC = -2060.03227216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13503190
PAW double counting = 65883.18217805 -64804.95885366
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.58054324
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.91306243 eV
energy without entropy = -963.91306243 energy(sigma->0) = -963.91306243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.0561: real time 0.0563
SETDIJ: cpu time 0.0799: real time 0.0801
EDDAV: cpu time 17.8161: real time 17.8661
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7866: real time 0.7882
MIXING: cpu time 0.0666: real time 0.0665
--------------------------------------------
LOOP: cpu time 18.8104: real time 18.8624
eigenvalue-minimisations : 10374
total energy-change (2. order) :-0.3726541E-07 (-0.1693228E-07)
number of electron 512.0000007 magnetization
augmentation part -7.8820480 magnetization
Broyden mixing:
rms(total) = 0.83794E-04 rms(broyden)= 0.83775E-04
rms(prec ) = 0.96979E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4551
2.7292 2.7292 2.3636 1.6437 1.2630 1.2630 1.2633 1.2633 1.0159 0.9522
0.9522 0.7388 0.7388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.35948735
-Hartree energ DENC = -2060.02683053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13461466
PAW double counting = 65883.38191999 -64805.15856724
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.57549046
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.91306247 eV
energy without entropy = -963.91306247 energy(sigma->0) = -963.91306247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.0596: real time 0.0596
SETDIJ: cpu time 0.0790: real time 0.0791
EDDAV: cpu time 18.3643: real time 18.4148
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7821: real time 0.7826
MIXING: cpu time 0.0600: real time 0.0600
--------------------------------------------
LOOP: cpu time 19.3502: real time 19.4014
eigenvalue-minimisations : 10752
total energy-change (2. order) :-0.4766434E-08 (-0.1715490E-07)
number of electron 512.0000007 magnetization
augmentation part -7.8820436 magnetization
Broyden mixing:
rms(total) = 0.73993E-04 rms(broyden)= 0.73981E-04
rms(prec ) = 0.81846E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4428
2.8430 2.4338 2.4338 1.5235 1.5235 1.3396 1.3396 1.1489 1.1489 0.9923
0.9923 0.8803 0.7997 0.7997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.35948735
-Hartree energ DENC = -2060.02636268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13459105
PAW double counting = 65883.44904505 -64805.22568989
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.57504381
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.91306247 eV
energy without entropy = -963.91306247 energy(sigma->0) = -963.91306247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.0569: real time 0.0571
SETDIJ: cpu time 0.0819: real time 0.0820
EDDAV: cpu time 17.5343: real time 17.5846
DOS: cpu time 0.0056: real time 0.0055
CHARGE: cpu time 0.7797: real time 0.7815
MIXING: cpu time 0.0728: real time 0.0729
--------------------------------------------
LOOP: cpu time 18.5313: real time 18.5837
eigenvalue-minimisations : 10104
total energy-change (2. order) : 0.2288266E-07 (-0.3005009E-08)
number of electron 512.0000007 magnetization
augmentation part -7.8820532 magnetization
Broyden mixing:
rms(total) = 0.53621E-04 rms(broyden)= 0.53618E-04
rms(prec ) = 0.59610E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
3.0852 2.5433 2.5433 1.6691 1.6691 1.5204 1.5204 1.1792 1.1792 0.9682
0.9682 0.8902 0.8147 0.8147 0.6556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.35948735
-Hartree energ DENC = -2060.02779722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13470174
PAW double counting = 65883.37448341 -64805.15113126
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.57637067
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.91306245 eV
energy without entropy = -963.91306245 energy(sigma->0) = -963.91306245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.0618: real time 0.0619
SETDIJ: cpu time 0.0815: real time 0.0817
EDDAV: cpu time 17.5400: real time 17.5916
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.7812: real time 0.7825
MIXING: cpu time 0.0689: real time 0.0690
--------------------------------------------
LOOP: cpu time 18.5390: real time 18.5921
eigenvalue-minimisations : 10175
total energy-change (2. order) : 0.1768990E-07 (-0.1794508E-08)
number of electron 512.0000007 magnetization
augmentation part -7.8820596 magnetization
Broyden mixing:
rms(total) = 0.16415E-04 rms(broyden)= 0.16411E-04
rms(prec ) = 0.18718E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4352
2.8046 2.4813 2.4813 2.0708 1.6594 1.6594 1.1324 1.1324 1.2948 0.9726
0.9726 0.9822 0.9822 0.8671 0.7349 0.7349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.35948735
-Hartree energ DENC = -2060.02810678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13472697
PAW double counting = 65883.39125294 -64805.16789907
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.57665330
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.91306243 eV
energy without entropy = -963.91306243 energy(sigma->0) = -963.91306243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.0507: real time 0.0507
SETDIJ: cpu time 0.0827: real time 0.0828
EDDAV: cpu time 12.9362: real time 12.9706
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.7889: real time 0.7902
MIXING: cpu time 0.0738: real time 0.0739
--------------------------------------------
LOOP: cpu time 13.9378: real time 13.9737
eigenvalue-minimisations : 6568
total energy-change (2. order) :-0.9380074E-08 (-0.3184663E-09)
number of electron 512.0000007 magnetization
augmentation part -7.8820555 magnetization
Broyden mixing:
rms(total) = 0.56244E-05 rms(broyden)= 0.56218E-05
rms(prec ) = 0.66190E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4220
2.9029 2.4743 2.4743 2.3623 1.6082 1.6082 1.3205 1.1231 1.1231 1.0561
1.0561 1.0223 0.9295 0.9295 0.7469 0.7469 0.6900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.35948735
-Hartree energ DENC = -2060.02742047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13467359
PAW double counting = 65883.40656198 -64805.18320640
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.57601867
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.91306244 eV
energy without entropy = -963.91306244 energy(sigma->0) = -963.91306244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.0630: real time 0.0631
SETDIJ: cpu time 0.0812: real time 0.0814
EDDAV: cpu time 11.6082: real time 11.6393
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7886: real time 0.7897
MIXING: cpu time 0.0863: real time 0.0865
--------------------------------------------
LOOP: cpu time 12.6326: real time 12.6652
eigenvalue-minimisations : 5536
total energy-change (2. order) :-0.1140279E-08 (-0.9476389E-10)
number of electron 512.0000007 magnetization
augmentation part -7.8820531 magnetization
Broyden mixing:
rms(total) = 0.46655E-05 rms(broyden)= 0.46646E-05
rms(prec ) = 0.48016E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3794
2.7307 2.7307 2.5220 2.0370 1.5842 1.5842 1.1584 1.1584 1.2750 1.1026
1.1026 1.1018 0.9454 0.9454 0.7818 0.7818 0.6434 0.6434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.35948735
-Hartree energ DENC = -2060.02725442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13466080
PAW double counting = 65883.40952611 -64805.18616969
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.57586457
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.91306244 eV
energy without entropy = -963.91306244 energy(sigma->0) = -963.91306244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.0517: real time 0.0518
SETDIJ: cpu time 0.0803: real time 0.0805
EDDAV: cpu time 11.6629: real time 11.6943
DOS: cpu time 0.0055: real time 0.0055
--------------------------------------------
LOOP: cpu time 11.8004: real time 11.8321
eigenvalue-minimisations : 5536
total energy-change (2. order) :-0.1459739E-09 (-0.3202634E-10)
number of electron 512.0000007 magnetization
augmentation part -7.8820531 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18158.35948735
-Hartree energ DENC = -2060.02721118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13465747
PAW double counting = 65883.41613598 -64805.19277990
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.57582500
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.91306244 eV
energy without entropy = -963.91306244 energy(sigma->0) = -963.91306244
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991
(the norm of the test charge is 1.0000)
1 -80.4862 2 -80.4862 3 -80.5067 4 -80.5067 5 -80.4862
6 -80.4862 7 -80.5067 8 -80.5067 9 -80.4862 10 -80.4862
11 -80.5067 12 -80.5067 13 -80.4862 14 -80.4862 15 -80.5067
16 -80.5067 17 -80.4862 18 -80.4862 19 -80.5067 20 -80.5067
21 -80.4862 22 -80.4862 23 -80.5067 24 -80.5067 25 -80.4862
26 -80.4862 27 -80.5067 28 -80.5067 29 -80.4862 30 -80.4862
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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
18.076 25.217 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000
25.217 35.184 -0.000 -0.001 -0.000 -0.000 -0.002 -0.000
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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 1.4661: real time 1.4682
FORLOC: cpu time 0.0146: real time 0.0146
FORNL : cpu time 6.1209: real time 6.1229
STRESS: cpu time 14.9995: real time 15.0121
FORCOR: cpu time 0.0431: real time 0.0431
FORHAR: cpu time 0.0126: real time 0.0127
MIXING: cpu time 0.0851: real time 0.0852
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 710.18971 710.18971 710.18971
Ewald -6073.35544 -6073.52782 -6011.64443 0.00000 0.00017 -0.00000
Hartree 673.14510 673.12612 713.75600 0.00000 0.00002 0.00000
E(xc) -1819.61740 -1819.61685 -1817.84927 -0.00000 -0.00000 0.00000
Local -1298.38654 -1298.20517 -1391.81892 -0.00000 -0.00019 -0.00000
n-local 2164.06257 2164.03326 2147.89742 0.00000 0.00003 -0.00000
augment -367.33625 -367.33856 -366.54110 -0.00000 -0.00000 -0.00000
Kinetic 6012.17486 6012.18167 6017.33858 -0.00000 0.00001 0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.87663 0.84235 1.32798 -0.00000 0.00003 -0.00000
in kB 1.05139 1.01028 1.59273 -0.00000 0.00003 -0.00000
external pressure = 1.22 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.230E-07 0.252E-03 0.228E+01 -.382E-13 -.176E-03 -.198E+01 0.530E-08 -.499E-04 -.267E+00 0.143E-07 -.187E-07 0.288E-05
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0.968E-08 -.145E-02 -.438E+01 -.853E-13 0.124E-02 0.392E+01 0.123E-07 0.662E-03 0.457E+00 -.219E-07 0.379E-07 -.219E-05
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-.235E-08 -.196E-03 0.228E+01 -.460E-13 0.269E-03 -.198E+01 0.196E-07 0.428E-04 -.267E+00 -.172E-07 0.810E-08 0.285E-05
0.159E-07 0.535E-03 0.228E+01 -.306E-13 -.519E-03 -.198E+01 0.102E-07 -.165E-03 -.267E+00 -.228E-07 -.114E-07 0.244E-05
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.54402 0.89144 2.52587 -0.000000 0.000026 0.030545
1.54402 4.45721 7.58077 -0.000000 -0.000107 0.030538
0.00000 10.69729 10.10813 0.000000 0.000453 -0.004894
0.00000 0.00001 5.05323 0.000000 -0.000304 -0.004922
0.00000 3.56576 2.52587 0.000000 0.000116 0.030544
0.00000 1.78289 7.58077 0.000000 -0.000149 0.030518
1.54402 2.67431 10.10813 0.000000 0.000459 -0.004908
1.54402 2.67434 5.05323 0.000000 -0.000449 -0.004895
1.54402 6.24009 2.52587 0.000000 0.000107 0.030536
1.54402 9.80586 7.58077 0.000000 -0.000147 0.030558
0.00000 5.34864 10.10813 0.000000 0.000459 -0.004904
0.00000 5.34866 5.05323 0.000000 -0.000462 -0.004903
0.00000 8.91441 2.52587 0.000000 0.000121 0.030523
0.00000 7.13154 7.58077 0.000000 -0.000107 0.030534
1.54402 8.02296 10.10813 0.000000 0.000462 -0.004906
1.54402 8.02299 5.05323 0.000000 -0.000476 -0.004892
4.63208 0.89144 2.52587 0.000000 0.000026 0.030545
4.63208 4.45721 7.58077 0.000000 -0.000107 0.030538
3.08805 10.69729 10.10813 -0.000000 0.000453 -0.004894
3.08805 0.00001 5.05323 0.000000 -0.000304 -0.004922
3.08805 3.56576 2.52587 -0.000000 0.000116 0.030544
3.08805 1.78289 7.58077 -0.000000 -0.000149 0.030518
4.63208 2.67431 10.10813 0.000000 0.000459 -0.004908
4.63208 2.67434 5.05323 -0.000000 -0.000449 -0.004895
4.63208 6.24009 2.52587 0.000000 0.000107 0.030536
4.63208 9.80586 7.58077 0.000000 -0.000147 0.030558
3.08805 5.34864 10.10813 0.000000 0.000459 -0.004904
3.08805 5.34866 5.05323 0.000000 -0.000462 -0.004903
3.08805 8.91441 2.52587 -0.000000 0.000121 0.030523
3.08805 7.13154 7.58077 0.000000 -0.000107 0.030534
4.63208 8.02296 10.10813 -0.000000 0.000462 -0.004906
4.63208 8.02299 5.05323 -0.000000 -0.000476 -0.004892
7.72012 0.89144 2.52587 -0.000000 0.000026 0.030545
7.72012 4.45721 7.58077 0.000000 -0.000107 0.030538
6.17610 10.69729 10.10813 0.000000 0.000453 -0.004894
6.17610 0.00001 5.05323 0.000000 -0.000304 -0.004922
6.17610 3.56576 2.52587 -0.000000 0.000116 0.030544
6.17610 1.78289 7.58077 0.000000 -0.000149 0.030518
7.72012 2.67431 10.10813 0.000000 0.000459 -0.004908
7.72012 2.67434 5.05323 0.000000 -0.000449 -0.004895
7.72012 6.24009 2.52587 -0.000000 0.000107 0.030536
7.72012 9.80586 7.58077 0.000000 -0.000147 0.030558
6.17610 5.34864 10.10813 0.000000 0.000459 -0.004904
6.17610 5.34866 5.05323 0.000000 -0.000462 -0.004903
6.17610 8.91441 2.52587 0.000000 0.000121 0.030523
6.17610 7.13154 7.58077 0.000000 -0.000107 0.030534
7.72012 8.02296 10.10813 0.000000 0.000462 -0.004906
7.72012 8.02299 5.05323 0.000000 -0.000476 -0.004892
10.80818 0.89144 2.52587 0.000000 0.000026 0.030545
10.80818 4.45721 7.58077 0.000000 -0.000107 0.030538
9.26415 10.69729 10.10813 0.000000 0.000453 -0.004894
9.26415 0.00001 5.05323 0.000000 -0.000304 -0.004922
9.26415 3.56576 2.52587 -0.000000 0.000116 0.030544
9.26415 1.78289 7.58077 -0.000000 -0.000149 0.030518
10.80818 2.67431 10.10813 -0.000000 0.000459 -0.004908
10.80818 2.67434 5.05323 -0.000000 -0.000449 -0.004895
10.80818 6.24009 2.52587 0.000000 0.000107 0.030536
10.80818 9.80586 7.58077 0.000000 -0.000147 0.030558
9.26415 5.34864 10.10813 0.000000 0.000459 -0.004904
9.26415 5.34866 5.05323 0.000000 -0.000462 -0.004903
9.26415 8.91441 2.52587 -0.000000 0.000121 0.030523
9.26415 7.13154 7.58077 0.000000 -0.000107 0.030534
10.80818 8.02296 10.10813 0.000000 0.000462 -0.004906
10.80818 8.02299 5.05323 -0.000000 -0.000476 -0.004892
1.54402 0.89143 4.40925 -0.000000 0.000424 0.550676
1.54402 4.45722 9.46415 0.000000 -0.000534 0.550656
0.00000 0.00000 1.91352 -0.000000 -0.000104 -0.576279
0.00000 10.69730 6.96842 -0.000000 0.000228 -0.576290
0.00000 3.56575 4.40925 -0.000000 0.000544 0.550655
0.00000 1.78290 9.46415 -0.000000 -0.000535 0.550653
1.54402 2.67433 1.91352 0.000000 -0.000097 -0.576304
1.54402 2.67433 6.96842 -0.000000 0.000124 -0.576287
1.54402 6.24008 4.40925 -0.000000 0.000541 0.550654
1.54402 9.80587 9.46415 0.000000 -0.000533 0.550654
0.00000 5.34865 1.91352 -0.000000 -0.000131 -0.576290
0.00000 5.34865 6.96842 -0.000000 0.000127 -0.576289
0.00000 8.91440 4.40925 -0.000000 0.000492 0.550636
0.00000 7.13155 9.46415 -0.000000 -0.000535 0.550656
1.54402 8.02298 1.91352 0.000000 -0.000132 -0.576283
1.54402 8.02298 6.96842 -0.000000 0.000121 -0.576291
4.63208 0.89143 4.40925 -0.000000 0.000424 0.550676
4.63208 4.45722 9.46415 0.000000 -0.000534 0.550656
3.08805 0.00000 1.91352 -0.000000 -0.000104 -0.576279
3.08805 10.69730 6.96842 -0.000000 0.000228 -0.576290
3.08805 3.56575 4.40925 0.000000 0.000544 0.550655
3.08805 1.78290 9.46415 0.000000 -0.000535 0.550653
4.63208 2.67433 1.91352 -0.000000 -0.000097 -0.576304
4.63208 2.67433 6.96842 -0.000000 0.000124 -0.576287
4.63208 6.24008 4.40925 -0.000000 0.000541 0.550654
4.63208 9.80587 9.46415 0.000000 -0.000533 0.550654
3.08805 5.34865 1.91352 -0.000000 -0.000131 -0.576290
3.08805 5.34865 6.96842 0.000000 0.000127 -0.576289
3.08805 8.91440 4.40925 0.000000 0.000492 0.550636
3.08805 7.13155 9.46415 0.000000 -0.000535 0.550656
4.63208 8.02298 1.91352 0.000000 -0.000132 -0.576283
4.63208 8.02298 6.96842 -0.000000 0.000121 -0.576291
7.72012 0.89143 4.40925 -0.000000 0.000424 0.550676
7.72012 4.45722 9.46415 -0.000000 -0.000534 0.550656
6.17610 0.00000 1.91352 -0.000000 -0.000104 -0.576279
6.17610 10.69730 6.96842 -0.000000 0.000228 -0.576290
6.17610 3.56575 4.40925 0.000000 0.000544 0.550655
6.17610 1.78290 9.46415 -0.000000 -0.000535 0.550653
7.72012 2.67433 1.91352 0.000000 -0.000097 -0.576304
7.72012 2.67433 6.96842 -0.000000 0.000124 -0.576287
7.72012 6.24008 4.40925 -0.000000 0.000541 0.550654
7.72012 9.80587 9.46415 -0.000000 -0.000533 0.550654
6.17610 5.34865 1.91352 -0.000000 -0.000131 -0.576290
6.17610 5.34865 6.96842 -0.000000 0.000127 -0.576289
6.17610 8.91440 4.40925 -0.000000 0.000492 0.550636
6.17610 7.13155 9.46415 -0.000000 -0.000535 0.550656
7.72012 8.02298 1.91352 0.000000 -0.000132 -0.576283
7.72012 8.02298 6.96842 -0.000000 0.000121 -0.576291
10.80818 0.89143 4.40925 -0.000000 0.000424 0.550676
10.80818 4.45722 9.46415 0.000000 -0.000534 0.550656
9.26415 0.00000 1.91352 -0.000000 -0.000104 -0.576279
9.26415 10.69730 6.96842 -0.000000 0.000228 -0.576290
9.26415 3.56575 4.40925 0.000000 0.000544 0.550655
9.26415 1.78290 9.46415 0.000000 -0.000535 0.550653
10.80818 2.67433 1.91352 0.000000 -0.000097 -0.576304
10.80818 2.67433 6.96842 -0.000000 0.000124 -0.576287
10.80818 6.24008 4.40925 -0.000000 0.000541 0.550654
10.80818 9.80587 9.46415 0.000000 -0.000533 0.550654
9.26415 5.34865 1.91352 -0.000000 -0.000131 -0.576290
9.26415 5.34865 6.96842 -0.000000 0.000127 -0.576289
9.26415 8.91440 4.40925 0.000000 0.000492 0.550636
9.26415 7.13155 9.46415 -0.000000 -0.000535 0.550656
10.80818 8.02298 1.91352 -0.000000 -0.000132 -0.576283
10.80818 8.02298 6.96842 -0.000000 0.000121 -0.576291
-----------------------------------------------------------------------------------
total drift: -0.000000 0.000000 0.002758
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -963.91306244 eV
energy without entropy= -963.91306244 energy(sigma->0) = -963.91306244
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.1805: real time 0.1807
--------------------------------------------------------------------------------------------------------
stress matrix after NEB project (eV)
0.87663 -0.00000 -0.00000
-0.00000 0.84235 0.00003
0.00000 0.00003 1.32798
FORCES: max atom, RMS 0.576304 0.398838
FORCE total and by dimension 4.512338 0.576304
Stress total and by dimension 1.800435 1.327980
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
HAMIL1: cpu time 553.5750: real time 554.2457
LRDIAG: cpu time 5.2619: real time 5.2712
LRDIIS: cpu time 22.8620: real time 22.9078
--------------------------------------------
LOOP: cpu time 581.6990: real time 582.4248
free energy TOTEN = -2840.27427049 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
HAMIL1: cpu time 573.1249: real time 573.8605
LRDIAG: cpu time 5.7510: real time 5.7536
LRDIIS: cpu time 14.1281: real time 14.1571
--------------------------------------------
LOOP: cpu time 593.0041: real time 593.7714
free energy TOTEN = -1860.98635835 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
HAMIL1: cpu time 584.1370: real time 584.9076
LRDIAG: cpu time 3.8579: real time 3.8616
LRDIIS: cpu time 15.1140: real time 15.1443
--------------------------------------------
LOOP: cpu time 603.1088: real time 603.9135
free energy TOTEN = -1864.97560505 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
LRDIAG: cpu time 3.6988: real time 3.7026
LRDIIS: cpu time 15.9488: real time 15.9834
--------------------------------------------
LOOP: cpu time 19.6477: real time 19.6861
free energy TOTEN = -1865.19984374 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
LRDIAG: cpu time 4.5227: real time 4.5266
LRDIIS: cpu time 16.3288: real time 16.3630
--------------------------------------------
LOOP: cpu time 20.8513: real time 20.8896
free energy TOTEN = -1865.20507151 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
LRDIAG: cpu time 4.4913: real time 4.4944
LRDIIS: cpu time 16.1886: real time 16.2289
--------------------------------------------
LOOP: cpu time 20.6798: real time 20.7233
free energy TOTEN = -1865.20294565 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
LRDIAG: cpu time 3.0501: real time 3.0529
LRDIIS: cpu time 17.9667: real time 18.0213
--------------------------------------------
LOOP: cpu time 21.0169: real time 21.0741
free energy TOTEN = -1865.20113126 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
LRDIAG: cpu time 3.7833: real time 3.7852
LRDIIS: cpu time 18.4586: real time 18.4997
--------------------------------------------
LOOP: cpu time 22.2420: real time 22.2850
free energy TOTEN = -1865.20092954 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
LRDIAG: cpu time 3.7040: real time 3.7071
LRDIIS: cpu time 19.3396: real time 19.3820
--------------------------------------------
LOOP: cpu time 23.0436: real time 23.0892
free energy TOTEN = -1865.20067686 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
HAMIL1: cpu time 573.4308: real time 574.2351
LRDIAG: cpu time 6.4884: real time 6.4915
LRDIIS: cpu time 24.0477: real time 24.0950
--------------------------------------------
LOOP: cpu time 603.9672: real time 604.8219
free energy TOTEN = -2802.71355162 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
HAMIL1: cpu time 579.2381: real time 579.8889
LRDIAG: cpu time 5.6520: real time 5.6536
LRDIIS: cpu time 14.1276: real time 14.1481
--------------------------------------------
LOOP: cpu time 599.0175: real time 599.6905
free energy TOTEN = -1862.17795947 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
HAMIL1: cpu time 563.9093: real time 564.6042
LRDIAG: cpu time 4.5262: real time 4.5314
LRDIIS: cpu time 15.5479: real time 15.5963
--------------------------------------------
LOOP: cpu time 583.9832: real time 584.7319
free energy TOTEN = -1865.95618830 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
LRDIAG: cpu time 3.7829: real time 3.7877
LRDIIS: cpu time 15.9261: real time 15.9701
--------------------------------------------
LOOP: cpu time 19.7091: real time 19.7580
free energy TOTEN = -1866.09183958 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
LRDIAG: cpu time 3.7405: real time 3.7458
LRDIIS: cpu time 15.9774: real time 16.0129
--------------------------------------------
LOOP: cpu time 19.7178: real time 19.7586
free energy TOTEN = -1866.07430866 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
LRDIAG: cpu time 3.7708: real time 3.7758
LRDIIS: cpu time 16.9021: real time 16.9470
--------------------------------------------
LOOP: cpu time 20.6729: real time 20.7229
free energy TOTEN = -1866.06534995 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
LRDIAG: cpu time 4.4949: real time 4.5018
LRDIIS: cpu time 18.7653: real time 18.8140
--------------------------------------------
LOOP: cpu time 23.2602: real time 23.3159
free energy TOTEN = -1866.06280289 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
LRDIAG: cpu time 4.2657: real time 4.2717
LRDIIS: cpu time 17.7982: real time 17.8353
--------------------------------------------
LOOP: cpu time 22.0638: real time 22.1069
free energy TOTEN = -1866.06220101 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
LRDIAG: cpu time 3.7534: real time 3.7567
LRDIIS: cpu time 19.5678: real time 19.6084
--------------------------------------------
LOOP: cpu time 23.3215: real time 23.3653
free energy TOTEN = -1866.06025996 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
HAMIL1: cpu time 576.0800: real time 577.1187
LRDIAG: cpu time 6.0092: real time 6.0231
LRDIIS: cpu time 24.0895: real time 24.1599
--------------------------------------------
LOOP: cpu time 606.1789: real time 607.3019
free energy TOTEN = -2703.60070918 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
HAMIL1: cpu time 585.0944: real time 586.3624
LRDIAG: cpu time 6.2169: real time 6.2256
LRDIIS: cpu time 14.0171: real time 14.0523
--------------------------------------------
LOOP: cpu time 605.3285: real time 606.6403
free energy TOTEN = -1863.04260810 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
HAMIL1: cpu time 589.5331: real time 590.2536
LRDIAG: cpu time 4.0928: real time 4.0920
LRDIIS: cpu time 14.4048: real time 14.4196
--------------------------------------------
LOOP: cpu time 608.0305: real time 608.7650
free energy TOTEN = -1865.64674149 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
LRDIAG: cpu time 3.2373: real time 3.2375
LRDIIS: cpu time 15.0022: real time 15.0138
--------------------------------------------
LOOP: cpu time 18.2396: real time 18.2514
free energy TOTEN = -1865.59729099 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
LRDIAG: cpu time 3.5301: real time 3.5301
LRDIIS: cpu time 16.8063: real time 16.8265
--------------------------------------------
LOOP: cpu time 20.3365: real time 20.3567
free energy TOTEN = -1865.57473613 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
LRDIAG: cpu time 4.3776: real time 4.3771
LRDIIS: cpu time 16.8423: real time 16.8546
--------------------------------------------
LOOP: cpu time 21.2200: real time 21.2318
free energy TOTEN = -1865.57037719 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
LRDIAG: cpu time 3.2760: real time 3.2761
LRDIIS: cpu time 16.6879: real time 16.7035
--------------------------------------------
LOOP: cpu time 19.9638: real time 19.9795
free energy TOTEN = -1865.56973808 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
LRDIAG: cpu time 3.0023: real time 3.0019
LRDIIS: cpu time 18.8269: real time 18.8593
--------------------------------------------
LOOP: cpu time 21.8292: real time 21.8612
free energy TOTEN = -1865.56938624 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
LRDIAG: cpu time 3.3267: real time 3.3309
LRDIIS: cpu time 18.7836: real time 18.8158
--------------------------------------------
LOOP: cpu time 22.1103: real time 22.1467
free energy TOTEN = -1865.56945831 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 5.0377: real time 5.0468
HAMIL1: cpu time 7.6304: real time 7.6470
LRDIAG: cpu time 3.6551: real time 3.6603
LRDIIS: cpu time 15.8793: real time 15.9134
LRDIAG: cpu time 4.7215: real time 4.7281
--------------------------------------------
LOOP: cpu time 36.9242: real time 36.9959
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 = -22.48275496
---------------------------------------------------
free energy TOTEN = -22.48275496 eV
energy without entropy = -22.48275496
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 3.4034: real time 3.4096
HAMIL1: cpu time 6.6393: real time 6.6536
LRDIAG: cpu time 4.0796: real time 4.0856
LRDIIS: cpu time 14.5375: real time 14.5689
LRDIAG: cpu time 6.1409: real time 6.1487
--------------------------------------------
LOOP: cpu time 34.8011: real time 34.8667
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 = -23.07716579
---------------------------------------------------
free energy TOTEN = -23.07716579 eV
energy without entropy = -23.07716579
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 4.9010: real time 4.9087
HAMIL1: cpu time 7.2973: real time 7.3163
LRDIAG: cpu time 3.6432: real time 3.6485
LRDIIS: cpu time 14.6195: real time 14.6489
LRDIAG: cpu time 3.2764: real time 3.2791
--------------------------------------------
LOOP: cpu time 33.7376: real time 33.8016
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 = -23.08635694
---------------------------------------------------
free energy TOTEN = -23.08635694 eV
energy without entropy = -23.08635694
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 4.0943: real time 4.1008
HAMIL1: cpu time 6.6946: real time 6.7132
LRDIAG: cpu time 3.2485: real time 3.2522
LRDIIS: cpu time 14.6552: real time 14.6871
LRDIAG: cpu time 3.5780: real time 3.5825
--------------------------------------------
LOOP: cpu time 32.2710: real time 32.3361
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 = -23.08675492
---------------------------------------------------
free energy TOTEN = -23.08675492 eV
energy without entropy = -23.08675492
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 5.5938: real time 5.6006
HAMIL1: cpu time 7.8711: real time 7.8885
LRDIAG: cpu time 4.2985: real time 4.3059
LRDIIS: cpu time 14.3571: real time 14.3932
LRDIAG: cpu time 3.2184: real time 3.2216
--------------------------------------------
LOOP: cpu time 35.3392: real time 35.4100
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 = -23.08678365
---------------------------------------------------
free energy TOTEN = -23.08678365 eV
energy without entropy = -23.08678365
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 4.0754: real time 4.0849
HAMIL1: cpu time 6.7346: real time 6.7496
LRDIAG: cpu time 3.6311: real time 3.6357
LRDIIS: cpu time 15.5976: real time 15.6364
LRDIAG: cpu time 3.9261: real time 3.9312
--------------------------------------------
LOOP: cpu time 33.9651: real time 34.0382
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 = -23.08678552
---------------------------------------------------
free energy TOTEN = -23.08678552 eV
energy without entropy = -23.08678552
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 4.1230: real time 4.1318
HAMIL1: cpu time 6.5641: real time 6.5786
LRDIAG: cpu time 2.7960: real time 2.7988
LRDIIS: cpu time 15.8552: real time 15.8862
LRDIAG: cpu time 4.3285: real time 4.3331
--------------------------------------------
LOOP: cpu time 33.6670: real time 33.7288
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 = -23.08678756
---------------------------------------------------
free energy TOTEN = -23.08678756 eV
energy without entropy = -23.08678756
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 4.3874: real time 4.3945
HAMIL1: cpu time 7.6182: real time 7.6317
LRDIAG: cpu time 2.8230: real time 2.8276
LRDIIS: cpu time 16.1213: real time 16.1651
LRDIAG: cpu time 3.5383: real time 3.5441
--------------------------------------------
LOOP: cpu time 34.4883: real time 34.5632
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 = -23.08678837
---------------------------------------------------
free energy TOTEN = -23.08678837 eV
energy without entropy = -23.08678837
----------------------------------------- Iteration 1( 9) ---------------------------------------
POT+DIJ: cpu time 4.4515: real time 4.4606
HAMIL1: cpu time 7.0569: real time 7.0713
LRDIAG: cpu time 2.9071: real time 2.9113
LRDIIS: cpu time 16.7375: real time 16.7844
LRDIAG: cpu time 3.6747: real time 3.6799
--------------------------------------------
LOOP: cpu time 34.8279: real time 34.9077
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 = -23.08678862
---------------------------------------------------
free energy TOTEN = -23.08678862 eV
energy without entropy = -23.08678862
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 46.174 0.000 -0.000
dielectric tensor component 1 : 7.255 0.000 -0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 4.0855: real time 4.0932
HAMIL1: cpu time 6.8151: real time 6.8304
LRDIAG: cpu time 3.6744: real time 3.6798
LRDIIS: cpu time 17.0843: real time 17.1357
LRDIAG: cpu time 5.6288: real time 5.6411
--------------------------------------------
LOOP: cpu time 37.2882: real time 37.3804
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 = -22.47565077
---------------------------------------------------
free energy TOTEN = -22.47565077 eV
energy without entropy = -22.47565077
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 4.8918: real time 4.9027
HAMIL1: cpu time 7.7864: real time 7.8071
LRDIAG: cpu time 4.7269: real time 4.7370
LRDIIS: cpu time 15.6605: real time 15.7038
LRDIAG: cpu time 5.5970: real time 5.6082
--------------------------------------------
LOOP: cpu time 38.6630: real time 38.7593
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 = -23.06314676
---------------------------------------------------
free energy TOTEN = -23.06314676 eV
energy without entropy = -23.06314676
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 4.6570: real time 4.6676
HAMIL1: cpu time 7.7230: real time 7.7434
LRDIAG: cpu time 4.4332: real time 4.4413
LRDIIS: cpu time 15.8090: real time 15.8551
LRDIAG: cpu time 4.0612: real time 4.0686
--------------------------------------------
LOOP: cpu time 36.6836: real time 36.7763
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 = -23.07227099
---------------------------------------------------
free energy TOTEN = -23.07227099 eV
energy without entropy = -23.07227099
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 5.0538: real time 5.0657
HAMIL1: cpu time 7.7517: real time 7.7735
LRDIAG: cpu time 4.1921: real time 4.2014
LRDIIS: cpu time 14.7052: real time 14.7513
LRDIAG: cpu time 3.8165: real time 3.8234
--------------------------------------------
LOOP: cpu time 35.5195: real time 35.6155
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 = -23.07267018
---------------------------------------------------
free energy TOTEN = -23.07267018 eV
energy without entropy = -23.07267018
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 5.0224: real time 5.0317
HAMIL1: cpu time 7.6197: real time 7.6360
LRDIAG: cpu time 4.4731: real time 4.4795
LRDIIS: cpu time 16.4541: real time 16.5033
LRDIAG: cpu time 4.0594: real time 4.0663
--------------------------------------------
LOOP: cpu time 37.6290: real time 37.7170
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 = -23.07269791
---------------------------------------------------
free energy TOTEN = -23.07269791 eV
energy without entropy = -23.07269791
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 4.8561: real time 4.8675
HAMIL1: cpu time 6.9516: real time 6.9722
LRDIAG: cpu time 4.1954: real time 4.2047
LRDIIS: cpu time 16.8261: real time 16.8772
LRDIAG: cpu time 3.2573: real time 3.2632
--------------------------------------------
LOOP: cpu time 36.0868: real time 36.1851
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 = -23.07269982
---------------------------------------------------
free energy TOTEN = -23.07269982 eV
energy without entropy = -23.07269982
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 5.0048: real time 5.0179
HAMIL1: cpu time 7.7806: real time 7.7958
LRDIAG: cpu time 4.4554: real time 4.4630
LRDIIS: cpu time 17.2999: real time 17.3447
LRDIAG: cpu time 3.8236: real time 3.8297
--------------------------------------------
LOOP: cpu time 38.3646: real time 38.4514
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 = -23.07270057
---------------------------------------------------
free energy TOTEN = -23.07270057 eV
energy without entropy = -23.07270057
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 4.6371: real time 4.6454
HAMIL1: cpu time 7.4740: real time 7.4938
LRDIAG: cpu time 4.2098: real time 4.2180
LRDIIS: cpu time 17.1108: real time 17.1560
LRDIAG: cpu time 4.1483: real time 4.1520
--------------------------------------------
LOOP: cpu time 37.5805: real time 37.6656
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 = -23.07270093
---------------------------------------------------
free energy TOTEN = -23.07270093 eV
energy without entropy = -23.07270093
----------------------------------------- Iteration 2( 9) ---------------------------------------
POT+DIJ: cpu time 5.1431: real time 5.1486
HAMIL1: cpu time 7.0489: real time 7.0605
LRDIAG: cpu time 4.6131: real time 4.6159
LRDIIS: cpu time 17.4039: real time 17.4436
LRDIAG: cpu time 3.8509: real time 3.8560
--------------------------------------------
LOOP: cpu time 38.0603: real time 38.1252
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 = -23.07270118
---------------------------------------------------
free energy TOTEN = -23.07270118 eV
energy without entropy = -23.07270118
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.000 46.145 -0.001
dielectric tensor component 2 : 0.000 7.251 -0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 4.6784: real time 4.6845
HAMIL1: cpu time 7.8739: real time 7.8875
LRDIAG: cpu time 4.4527: real time 4.4569
LRDIIS: cpu time 17.4770: real time 17.5160
LRDIAG: cpu time 5.9550: real time 5.9612
--------------------------------------------
LOOP: cpu time 40.4375: real time 40.5066
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 = -23.48365416
---------------------------------------------------
free energy TOTEN = -23.48365416 eV
energy without entropy = -23.48365416
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 4.9020: real time 4.9102
HAMIL1: cpu time 6.5806: real time 6.5946
LRDIAG: cpu time 4.1879: real time 4.1925
LRDIIS: cpu time 15.4314: real time 15.4711
LRDIAG: cpu time 3.7547: real time 3.7580
--------------------------------------------
LOOP: cpu time 34.8566: real time 34.9266
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 = -24.21162657
---------------------------------------------------
free energy TOTEN = -24.21162657 eV
energy without entropy = -24.21162657
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 2.3716: real time 2.3741
HAMIL1: cpu time 4.9359: real time 4.9410
LRDIAG: cpu time 2.1579: real time 2.1595
LRDIIS: cpu time 12.1490: real time 12.1628
LRDIAG: cpu time 1.9720: real time 1.9734
--------------------------------------------
LOOP: cpu time 23.5865: real time 23.6108
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 = -24.22247154
---------------------------------------------------
free energy TOTEN = -24.22247154 eV
energy without entropy = -24.22247154
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 2.3531: real time 2.3555
HAMIL1: cpu time 4.9025: real time 4.9087
LRDIAG: cpu time 2.1151: real time 2.1171
LRDIIS: cpu time 12.4721: real time 12.4878
LRDIAG: cpu time 2.0058: real time 2.0075
--------------------------------------------
LOOP: cpu time 23.8488: real time 23.8767
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 = -24.22288019
---------------------------------------------------
free energy TOTEN = -24.22288019 eV
energy without entropy = -24.22288019
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 2.4277: real time 2.4304
HAMIL1: cpu time 4.9221: real time 4.9271
LRDIAG: cpu time 2.1161: real time 2.1177
LRDIIS: cpu time 12.5835: real time 12.5979
LRDIAG: cpu time 1.9597: real time 1.9613
--------------------------------------------
LOOP: cpu time 24.0093: real time 24.0344
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 = -24.22290545
---------------------------------------------------
free energy TOTEN = -24.22290545 eV
energy without entropy = -24.22290545
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 2.4311: real time 2.4338
HAMIL1: cpu time 4.9405: real time 4.9463
LRDIAG: cpu time 2.1614: real time 2.1634
LRDIIS: cpu time 13.1578: real time 13.1758
LRDIAG: cpu time 1.9574: real time 1.9590
--------------------------------------------
LOOP: cpu time 24.6483: real time 24.6784
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 = -24.22290922
---------------------------------------------------
free energy TOTEN = -24.22290922 eV
energy without entropy = -24.22290922
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 2.3867: real time 2.3894
HAMIL1: cpu time 4.9025: real time 4.9075
LRDIAG: cpu time 2.1175: real time 2.1193
LRDIIS: cpu time 13.4578: real time 13.4746
LRDIAG: cpu time 1.9973: real time 1.9989
--------------------------------------------
LOOP: cpu time 24.8618: real time 24.8898
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 = -24.22291064
---------------------------------------------------
free energy TOTEN = -24.22291064 eV
energy without entropy = -24.22291064
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 2.4159: real time 2.4184
HAMIL1: cpu time 4.9301: real time 4.9356
LRDIAG: cpu time 2.1191: real time 2.1209
LRDIIS: cpu time 13.3598: real time 13.3757
LRDIAG: cpu time 1.9616: real time 1.9631
--------------------------------------------
LOOP: cpu time 24.7867: real time 24.8139
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 = -24.22291163
---------------------------------------------------
free energy TOTEN = -24.22291163 eV
energy without entropy = -24.22291163
----------------------------------------- Iteration 3( 9) ---------------------------------------
POT+DIJ: cpu time 2.4264: real time 2.4293
HAMIL1: cpu time 4.9529: real time 4.9600
LRDIAG: cpu time 2.1656: real time 2.1675
LRDIIS: cpu time 13.5337: real time 13.5548
LRDIAG: cpu time 1.9616: real time 1.9632
--------------------------------------------
LOOP: cpu time 25.0403: real time 25.0749
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 = -24.22291191
---------------------------------------------------
free energy TOTEN = -24.22291191 eV
energy without entropy = -24.22291191
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.001 48.443
dielectric tensor component 3 : -0.000 -0.000 7.562
--------------------------------------------------------------------------------------------------------
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
------------------------------------------------------
7.254587 0.000031 -0.000018
0.000025 7.250660 -0.000098
-0.000020 -0.000074 7.562024
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
POT+DIJ: cpu time 2.3814: real time 2.3840
HAMIL1: cpu time 5.0745: real time 5.0798
LRDIAG: cpu time 2.1662: real time 2.1683
LRDIIS: cpu time 14.0635: real time 14.0806
LRDIAG: cpu time 2.8206: real time 2.8230
--------------------------------------------
LOOP: cpu time 26.5063: real time 26.5358
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 = -22.48275496
---------------------------------------------------
free energy TOTEN = -22.48275496 eV
energy without entropy = -22.48275496
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 2.3634: real time 2.3659
HAMIL1: cpu time 4.8976: real time 4.9051
LRDIAG: cpu time 2.1109: real time 2.1125
LRDIIS: cpu time 11.9847: real time 11.9993
LRDIAG: cpu time 2.8194: real time 2.8219
MIXING: cpu time 0.0282: real time 0.0282
--------------------------------------------
LOOP: cpu time 25.6494: real time 25.6793
Broyden mixing:
rms(total) = 0.69595E+00 rms(broyden)= 0.69584E+00
rms(prec ) = 0.82057E+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 = -23.07716579
---------------------------------------------------
free energy TOTEN = -23.07716579 eV
energy without entropy = -23.07716579
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 2.3731: real time 2.3757
HAMIL1: cpu time 4.9412: real time 4.9465
LRDIAG: cpu time 2.1708: real time 2.1726
LRDIIS: cpu time 12.2545: real time 12.2728
LRDIAG: cpu time 1.9714: real time 1.9728
MIXING: cpu time 0.0282: real time 0.0282
--------------------------------------------
LOOP: cpu time 25.1640: real time 25.1944
Broyden mixing:
rms(total) = 0.41089E+00 rms(broyden)= 0.41089E+00
rms(prec ) = 0.47820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3580
2.3580
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43903346
-V(xc)+E(xc) XCENC = 0.25249265
PAW double counting = 1.95058550 -1.94843044
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.24036310
---------------------------------------------------
free energy TOTEN = -22.42474885 eV
energy without entropy = -22.42474885
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 2.2958: real time 2.2981
HAMIL1: cpu time 4.9823: real time 4.9876
LRDIAG: cpu time 2.1528: real time 2.1544
LRDIIS: cpu time 12.2686: real time 12.2814
LRDIAG: cpu time 1.9560: real time 1.9573
MIXING: cpu time 0.0287: real time 0.0287
--------------------------------------------
LOOP: cpu time 25.0967: real time 25.1211
Broyden mixing:
rms(total) = 0.64169E-01 rms(broyden)= 0.64167E-01
rms(prec ) = 0.72901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2194
2.0632 2.3757
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33208993
-V(xc)+E(xc) XCENC = 1.41696594
PAW double counting = 10.43504157 -10.42174523
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.43101272
---------------------------------------------------
free energy TOTEN = -22.33284036 eV
energy without entropy = -22.33284036
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 2.2849: real time 2.2871
HAMIL1: cpu time 4.8957: real time 4.9006
LRDIAG: cpu time 2.1076: real time 2.1091
LRDIIS: cpu time 12.3302: real time 12.3445
LRDIAG: cpu time 2.1632: real time 2.1654
MIXING: cpu time 0.0300: real time 0.0301
--------------------------------------------
LOOP: cpu time 25.4095: real time 25.4356
Broyden mixing:
rms(total) = 0.76485E-02 rms(broyden)= 0.76475E-02
rms(prec ) = 0.83607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0212
1.5015 2.4724 2.0898
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40749187
-V(xc)+E(xc) XCENC = 1.54804269
PAW double counting = 10.34649763 -10.33103610
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52486064
---------------------------------------------------
free energy TOTEN = -22.36884830 eV
energy without entropy = -22.36884830
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 2.3068: real time 2.3090
HAMIL1: cpu time 4.9139: real time 4.9183
LRDIAG: cpu time 2.2725: real time 2.2742
LRDIIS: cpu time 12.8363: real time 12.8506
LRDIAG: cpu time 1.9829: real time 1.9845
MIXING: cpu time 0.0295: real time 0.0296
--------------------------------------------
LOOP: cpu time 25.7708: real time 25.7961
Broyden mixing:
rms(total) = 0.37163E-02 rms(broyden)= 0.37160E-02
rms(prec ) = 0.39893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1184
1.0568 3.0475 1.8662 2.5029
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42064693
-V(xc)+E(xc) XCENC = 1.56203930
PAW double counting = 10.14526052 -10.12983945
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53074977
---------------------------------------------------
free energy TOTEN = -22.37393634 eV
energy without entropy = -22.37393634
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 2.3054: real time 2.3086
HAMIL1: cpu time 4.9129: real time 4.9185
LRDIAG: cpu time 2.1354: real time 2.1370
LRDIIS: cpu time 12.6271: real time 12.6407
LRDIAG: cpu time 2.1895: real time 2.1911
MIXING: cpu time 0.0293: real time 0.0293
--------------------------------------------
LOOP: cpu time 25.6418: real time 25.6685
Broyden mixing:
rms(total) = 0.76663E-03 rms(broyden)= 0.76651E-03
rms(prec ) = 0.90164E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8671
2.8451 2.4386 1.9714 1.1588 0.9217
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42392128
-V(xc)+E(xc) XCENC = 1.56845342
PAW double counting = 9.94370154 -9.92837404
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53724834
---------------------------------------------------
free energy TOTEN = -22.37738870 eV
energy without entropy = -22.37738870
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 2.3431: real time 2.3454
HAMIL1: cpu time 5.0674: real time 5.0722
LRDIAG: cpu time 2.1422: real time 2.1437
LRDIIS: cpu time 12.9111: real time 12.9256
LRDIAG: cpu time 1.9795: real time 1.9812
MIXING: cpu time 0.0305: real time 0.0305
--------------------------------------------
LOOP: cpu time 25.9080: real time 25.9342
Broyden mixing:
rms(total) = 0.20240E-03 rms(broyden)= 0.20236E-03
rms(prec ) = 0.23658E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8903
2.9064 2.4528 2.0159 2.0159 0.9755 0.9755
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42655996
-V(xc)+E(xc) XCENC = 1.56913895
PAW double counting = 9.96910589 -9.95376990
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53514274
---------------------------------------------------
free energy TOTEN = -22.37722777 eV
energy without entropy = -22.37722777
----------------------------------------- Iteration 1( 9) ---------------------------------------
POT+DIJ: cpu time 2.3429: real time 2.3454
HAMIL1: cpu time 4.9337: real time 4.9392
LRDIAG: cpu time 2.1466: real time 2.1484
LRDIIS: cpu time 13.2586: real time 13.2735
LRDIAG: cpu time 2.0093: real time 2.0105
MIXING: cpu time 0.0327: real time 0.0328
--------------------------------------------
LOOP: cpu time 26.3643: real time 26.3911
Broyden mixing:
rms(total) = 0.40207E-04 rms(broyden)= 0.40196E-04
rms(prec ) = 0.45239E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8258
2.8878 2.5043 2.3160 1.9141 1.2121 1.0163 0.9300
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42614427
-V(xc)+E(xc) XCENC = 1.56910829
PAW double counting = 9.97133891 -9.95599291
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53559909
---------------------------------------------------
free energy TOTEN = -22.37728908 eV
energy without entropy = -22.37728908
----------------------------------------- Iteration 1( 10) ---------------------------------------
POT+DIJ: cpu time 2.4535: real time 2.4558
HAMIL1: cpu time 5.0823: real time 5.0879
LRDIAG: cpu time 2.1721: real time 2.1739
LRDIIS: cpu time 14.0437: real time 14.0597
LRDIAG: cpu time 2.1129: real time 2.1145
MIXING: cpu time 0.0330: real time 0.0330
--------------------------------------------
LOOP: cpu time 27.3684: real time 27.3969
Broyden mixing:
rms(total) = 0.19251E-04 rms(broyden)= 0.19250E-04
rms(prec ) = 0.20742E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8805
2.9421 2.7058 2.4559 2.1485 1.8757 1.0090 0.9536 0.9536
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42614105
-V(xc)+E(xc) XCENC = 1.56908507
PAW double counting = 9.97131859 -9.95597326
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53558306
---------------------------------------------------
free energy TOTEN = -22.37729371 eV
energy without entropy = -22.37729371
----------------------------------------- Iteration 1( 11) ---------------------------------------
POT+DIJ: cpu time 2.3536: real time 2.3562
HAMIL1: cpu time 4.9326: real time 4.9370
LRDIAG: cpu time 2.1357: real time 2.1373
LRDIIS: cpu time 14.5029: real time 14.5208
LRDIAG: cpu time 2.0641: real time 2.0657
MIXING: cpu time 0.0343: real time 0.0343
--------------------------------------------
LOOP: cpu time 27.5780: real time 27.6073
Broyden mixing:
rms(total) = 0.57953E-05 rms(broyden)= 0.57948E-05
rms(prec ) = 0.69887E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7870
2.9252 2.7429 2.4489 2.1418 1.9142 1.0442 1.0442 0.9474 0.8742
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42612641
-V(xc)+E(xc) XCENC = 1.56909107
PAW double counting = 9.97238901 -9.95704247
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53560751
---------------------------------------------------
free energy TOTEN = -22.37729632 eV
energy without entropy = -22.37729632
----------------------------------------- Iteration 1( 12) ---------------------------------------
POT+DIJ: cpu time 2.4643: real time 2.4666
HAMIL1: cpu time 4.9885: real time 4.9947
LRDIAG: cpu time 2.2910: real time 2.2930
LRDIIS: cpu time 15.2806: real time 15.2994
LRDIAG: cpu time 1.9962: real time 1.9980
MIXING: cpu time 0.0339: real time 0.0339
--------------------------------------------
LOOP: cpu time 28.5090: real time 28.5415
Broyden mixing:
rms(total) = 0.12693E-05 rms(broyden)= 0.12690E-05
rms(prec ) = 0.14306E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7358
2.9336 2.7240 2.4500 2.1577 1.9048 1.3598 1.0705 0.9387 0.9387 0.8800
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42613360
-V(xc)+E(xc) XCENC = 1.56909115
PAW double counting = 9.97233530 -9.95698897
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53560009
---------------------------------------------------
free energy TOTEN = -22.37729621 eV
energy without entropy = -22.37729621
----------------------------------------- Iteration 1( 13) ---------------------------------------
POT+DIJ: cpu time 2.3555: real time 2.3579
HAMIL1: cpu time 4.9248: real time 4.9301
LRDIAG: cpu time 2.1495: real time 2.1514
LRDIIS: cpu time 15.6340: real time 15.6540
LRDIAG: cpu time 2.0312: real time 2.0328
MIXING: cpu time 0.0280: real time 0.0280
--------------------------------------------
LOOP: cpu time 28.7547: real time 28.7876
Broyden mixing:
rms(total) = 0.85300E-06 rms(broyden)= 0.85289E-06
rms(prec ) = 0.98391E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6983
2.9471 2.7392 2.4510 2.1978 1.8536 1.8536 1.0638 0.9665 0.9665 0.9200
0.7221
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42613513
-V(xc)+E(xc) XCENC = 1.56909177
PAW double counting = 9.97233327 -9.95698696
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53559920
---------------------------------------------------
free energy TOTEN = -22.37729625 eV
energy without entropy = -22.37729625
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 44.357 0.000 -0.000
dielectric tensor component 1 : 7.009 0.000 -0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0146: real time 0.0147
FORNL : cpu time 5.6740: real time 5.6794
STRESS: cpu time 11.3846: real time 11.3965
FORCOR: cpu time 0.0336: real time 0.0336
OFIELD: cpu time 0.0028: real time 0.0028
FORLOC: cpu time 0.0134: real time 0.0134
FORNL : cpu time 5.6751: real time 5.6797
STRESS: cpu time 11.3259: real time 11.3390
FORCOR: cpu time 0.0334: real time 0.0335
OFIELD: cpu time 0.0026: real time 0.0026
FORNLD: cpu time 519.8881: real time 520.3964
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
-0.00122 0.00016 48.57087 ( -0.00002 0.00000 1.90976)
0.00021 0.00069 -0.00028 ( 0.00000 -0.00002 0.00000)
48.57098 -0.00024 0.00066 ( 1.90976 0.00000 -0.00002)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.00001 0.00000 0.58254
0.00000 0.00001 -0.00000
0.58254 -0.00000 0.00001
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.89144 2.52587 2.67875 -0.00001 0.00002 ( 0.21294 4.00000)
1.54402 4.45721 7.58077 2.67877 -0.00002 -0.00002 ( 0.21294 4.00000)
0.00000 10.69729 10.10813 2.67011 0.00002 0.00002 ( 0.21268 4.00000)
0.00000 0.00001 5.05323 2.67010 -0.00000 0.00004 ( 0.21268 4.00000)
0.00000 3.56576 2.52587 2.67875 0.00001 0.00005 ( 0.21294 4.00000)
0.00000 1.78289 7.58077 2.67879 -0.00001 -0.00002 ( 0.21294 4.00000)
1.54402 2.67431 10.10813 2.67012 0.00001 -0.00001 ( 0.21268 4.00000)
1.54402 2.67434 5.05323 2.67011 -0.00000 -0.00000 ( 0.21268 4.00000)
1.54402 6.24009 2.52587 2.67879 -0.00002 0.00002 ( 0.21294 4.00000)
1.54402 9.80586 7.58077 2.67882 0.00001 -0.00003 ( 0.21294 4.00000)
0.00000 5.34864 10.10813 2.67011 0.00000 0.00002 ( 0.21268 4.00000)
0.00000 5.34866 5.05323 2.67008 0.00000 0.00001 ( 0.21268 4.00000)
0.00000 8.91441 2.52587 2.67875 -0.00001 0.00002 ( 0.21294 4.00000)
0.00000 7.13154 7.58077 2.67876 -0.00001 -0.00003 ( 0.21294 4.00000)
1.54402 8.02296 10.10813 2.67009 -0.00003 -0.00000 ( 0.21268 4.00000)
1.54402 8.02299 5.05323 2.67013 -0.00002 0.00003 ( 0.21268 4.00000)
4.63208 0.89144 2.52587 2.67875 -0.00002 0.00005 ( 0.21294 4.00000)
4.63208 4.45721 7.58077 2.67877 -0.00000 -0.00000 ( 0.21294 4.00000)
3.08805 10.69729 10.10813 2.67012 0.00002 -0.00001 ( 0.21268 4.00000)
3.08805 0.00001 5.05323 2.67016 0.00000 0.00003 ( 0.21268 4.00000)
3.08805 3.56576 2.52587 2.67875 0.00006 0.00003 ( 0.21294 4.00000)
3.08805 1.78289 7.58077 2.67881 -0.00003 -0.00000 ( 0.21294 4.00000)
4.63208 2.67431 10.10813 2.67009 0.00003 0.00001 ( 0.21268 4.00000)
4.63208 2.67434 5.05323 2.67012 0.00001 -0.00000 ( 0.21268 4.00000)
4.63208 6.24009 2.52587 2.67875 -0.00005 0.00001 ( 0.21294 4.00000)
4.63208 9.80586 7.58077 2.67880 0.00001 -0.00001 ( 0.21294 4.00000)
3.08805 5.34864 10.10813 2.67006 0.00005 0.00003 ( 0.21268 4.00000)
3.08805 5.34866 5.05323 2.67011 -0.00004 -0.00002 ( 0.21268 4.00000)
3.08805 8.91441 2.52587 2.67874 -0.00002 0.00000 ( 0.21294 4.00000)
3.08805 7.13154 7.58077 2.67872 -0.00000 -0.00001 ( 0.21294 4.00000)
4.63208 8.02296 10.10813 2.67006 -0.00001 -0.00000 ( 0.21268 4.00000)
4.63208 8.02299 5.05323 2.67009 0.00001 0.00000 ( 0.21268 4.00000)
7.72012 0.89144 2.52587 2.67875 0.00001 0.00002 ( 0.21294 4.00000)
7.72012 4.45721 7.58077 2.67874 0.00001 -0.00000 ( 0.21294 4.00000)
6.17610 10.69729 10.10813 2.67013 0.00000 0.00002 ( 0.21268 4.00000)
6.17610 0.00001 5.05323 2.67007 0.00003 0.00003 ( 0.21268 4.00000)
6.17610 3.56576 2.52587 2.67874 -0.00001 0.00002 ( 0.21294 4.00000)
6.17610 1.78289 7.58077 2.67882 -0.00001 -0.00005 ( 0.21294 4.00000)
7.72012 2.67431 10.10813 2.67013 -0.00004 0.00001 ( 0.21268 4.00000)
7.72012 2.67434 5.05323 2.67009 -0.00002 0.00002 ( 0.21268 4.00000)
7.72012 6.24009 2.52587 2.67875 -0.00005 0.00003 ( 0.21294 4.00000)
7.72012 9.80586 7.58077 2.67878 -0.00002 0.00002 ( 0.21294 4.00000)
6.17610 5.34864 10.10813 2.67007 0.00001 0.00000 ( 0.21268 4.00000)
6.17610 5.34866 5.05323 2.67007 0.00001 0.00000 ( 0.21268 4.00000)
6.17610 8.91441 2.52587 2.67873 -0.00002 0.00003 ( 0.21294 4.00000)
6.17610 7.13154 7.58077 2.67876 0.00001 0.00000 ( 0.21294 4.00000)
7.72012 8.02296 10.10813 2.67007 -0.00001 0.00000 ( 0.21268 4.00000)
7.72012 8.02299 5.05323 2.67012 0.00001 0.00001 ( 0.21268 4.00000)
10.80818 0.89144 2.52587 2.67875 -0.00002 -0.00001 ( 0.21294 4.00000)
10.80818 4.45721 7.58077 2.67875 -0.00002 -0.00002 ( 0.21294 4.00000)
9.26415 10.69729 10.10813 2.67013 0.00007 -0.00003 ( 0.21268 4.00000)
9.26415 0.00001 5.05323 2.67012 -0.00002 0.00001 ( 0.21268 4.00000)
9.26415 3.56576 2.52587 2.67871 -0.00000 0.00004 ( 0.21294 4.00000)
9.26415 1.78289 7.58077 2.67880 -0.00003 0.00001 ( 0.21294 4.00000)
10.80818 2.67431 10.10813 2.67007 -0.00002 0.00002 ( 0.21268 4.00000)
10.80818 2.67434 5.05323 2.67010 0.00001 0.00003 ( 0.21268 4.00000)
10.80818 6.24009 2.52587 2.67874 -0.00001 0.00002 ( 0.21294 4.00000)
10.80818 9.80586 7.58077 2.67879 0.00000 -0.00002 ( 0.21294 4.00000)
9.26415 5.34864 10.10813 2.67009 0.00003 -0.00001 ( 0.21268 4.00000)
9.26415 5.34866 5.05323 2.67011 -0.00000 0.00001 ( 0.21268 4.00000)
9.26415 8.91441 2.52587 2.67874 0.00002 0.00003 ( 0.21294 4.00000)
9.26415 7.13154 7.58077 2.67875 0.00000 -0.00003 ( 0.21294 4.00000)
10.80818 8.02296 10.10813 2.67007 -0.00000 0.00002 ( 0.21268 4.00000)
10.80818 8.02299 5.05323 2.67009 -0.00001 -0.00003 ( 0.21268 4.00000)
1.54402 0.89143 4.40925 -2.69202 0.00010 -0.00001 ( -0.08966 4.00000)
1.54402 4.45722 9.46415 -2.69216 -0.00000 0.00002 ( -0.08966 4.00000)
0.00000 0.00000 1.91352 -2.65424 -0.00007 0.00002 ( -0.08965 4.00000)
0.00000 10.69730 6.96842 -2.65411 -0.00002 0.00001 ( -0.08965 4.00000)
0.00000 3.56575 4.40925 -2.69209 -0.00004 -0.00001 ( -0.08966 4.00000)
0.00000 1.78290 9.46415 -2.69211 -0.00004 -0.00001 ( -0.08966 4.00000)
1.54402 2.67433 1.91352 -2.65419 -0.00005 0.00005 ( -0.08965 4.00000)
1.54402 2.67433 6.96842 -2.65402 -0.00001 -0.00005 ( -0.08965 4.00000)
1.54402 6.24008 4.40925 -2.69203 -0.00002 0.00002 ( -0.08966 4.00000)
1.54402 9.80587 9.46415 -2.69203 -0.00003 0.00001 ( -0.08966 4.00000)
0.00000 5.34865 1.91352 -2.65419 -0.00003 0.00002 ( -0.08965 4.00000)
0.00000 5.34865 6.96842 -2.65400 -0.00000 0.00004 ( -0.08965 4.00000)
0.00000 8.91440 4.40925 -2.69196 -0.00009 0.00004 ( -0.08966 4.00000)
0.00000 7.13155 9.46415 -2.69205 0.00005 0.00006 ( -0.08966 4.00000)
1.54402 8.02298 1.91352 -2.65413 -0.00005 0.00010 ( -0.08965 4.00000)
1.54402 8.02298 6.96842 -2.65401 0.00000 -0.00002 ( -0.08965 4.00000)
4.63208 0.89143 4.40925 -2.69200 -0.00003 0.00001 ( -0.08966 4.00000)
4.63208 4.45722 9.46415 -2.69208 -0.00002 0.00001 ( -0.08966 4.00000)
3.08805 0.00000 1.91352 -2.65429 -0.00003 -0.00001 ( -0.08965 4.00000)
3.08805 10.69730 6.96842 -2.65407 -0.00001 0.00003 ( -0.08965 4.00000)
3.08805 3.56575 4.40925 -2.69206 -0.00001 0.00003 ( -0.08966 4.00000)
3.08805 1.78290 9.46415 -2.69212 -0.00002 -0.00002 ( -0.08966 4.00000)
4.63208 2.67433 1.91352 -2.65419 0.00005 -0.00002 ( -0.08965 4.00000)
4.63208 2.67433 6.96842 -2.65403 -0.00002 -0.00001 ( -0.08965 4.00000)
4.63208 6.24008 4.40925 -2.69204 -0.00009 0.00004 ( -0.08966 4.00000)
4.63208 9.80587 9.46415 -2.69207 -0.00007 -0.00001 ( -0.08966 4.00000)
3.08805 5.34865 1.91352 -2.65418 -0.00001 -0.00004 ( -0.08965 4.00000)
3.08805 5.34865 6.96842 -2.65401 0.00001 0.00001 ( -0.08965 4.00000)
3.08805 8.91440 4.40925 -2.69199 -0.00006 -0.00001 ( -0.08966 4.00000)
3.08805 7.13155 9.46415 -2.69207 -0.00005 0.00003 ( -0.08966 4.00000)
4.63208 8.02298 1.91352 -2.65409 -0.00005 0.00001 ( -0.08965 4.00000)
4.63208 8.02298 6.96842 -2.65405 0.00005 -0.00001 ( -0.08965 4.00000)
7.72012 0.89143 4.40925 -2.69201 0.00003 0.00004 ( -0.08966 4.00000)
7.72012 4.45722 9.46415 -2.69214 0.00004 0.00000 ( -0.08966 4.00000)
6.17610 0.00000 1.91352 -2.65424 -0.00006 0.00006 ( -0.08965 4.00000)
6.17610 10.69730 6.96842 -2.65406 0.00004 0.00007 ( -0.08965 4.00000)
6.17610 3.56575 4.40925 -2.69208 -0.00001 -0.00001 ( -0.08966 4.00000)
6.17610 1.78290 9.46415 -2.69210 0.00002 0.00003 ( -0.08966 4.00000)
7.72012 2.67433 1.91352 -2.65418 -0.00005 0.00007 ( -0.08965 4.00000)
7.72012 2.67433 6.96842 -2.65409 -0.00000 -0.00002 ( -0.08965 4.00000)
7.72012 6.24008 4.40925 -2.69207 0.00009 -0.00002 ( -0.08966 4.00000)
7.72012 9.80587 9.46415 -2.69211 -0.00006 -0.00003 ( -0.08966 4.00000)
6.17610 5.34865 1.91352 -2.65421 -0.00004 0.00001 ( -0.08965 4.00000)
6.17610 5.34865 6.96842 -2.65407 -0.00003 -0.00001 ( -0.08965 4.00000)
6.17610 8.91440 4.40925 -2.69203 -0.00008 -0.00005 ( -0.08966 4.00000)
6.17610 7.13155 9.46415 -2.69204 -0.00003 0.00004 ( -0.08966 4.00000)
7.72012 8.02298 1.91352 -2.65412 -0.00006 0.00004 ( -0.08965 4.00000)
7.72012 8.02298 6.96842 -2.65405 -0.00003 -0.00001 ( -0.08965 4.00000)
10.80818 0.89143 4.40925 -2.69207 -0.00007 0.00010 ( -0.08966 4.00000)
10.80818 4.45722 9.46415 -2.69216 0.00005 -0.00001 ( -0.08966 4.00000)
9.26415 0.00000 1.91352 -2.65426 0.00001 -0.00003 ( -0.08965 4.00000)
9.26415 10.69730 6.96842 -2.65408 0.00001 0.00004 ( -0.08965 4.00000)
9.26415 3.56575 4.40925 -2.69200 -0.00002 0.00000 ( -0.08966 4.00000)
9.26415 1.78290 9.46415 -2.69216 -0.00004 -0.00001 ( -0.08966 4.00000)
10.80818 2.67433 1.91352 -2.65417 -0.00009 -0.00000 ( -0.08965 4.00000)
10.80818 2.67433 6.96842 -2.65403 -0.00002 -0.00000 ( -0.08965 4.00000)
10.80818 6.24008 4.40925 -2.69199 -0.00000 0.00006 ( -0.08966 4.00000)
10.80818 9.80587 9.46415 -2.69209 -0.00003 -0.00002 ( -0.08966 4.00000)
9.26415 5.34865 1.91352 -2.65415 -0.00002 0.00003 ( -0.08965 4.00000)
9.26415 5.34865 6.96842 -2.65400 0.00001 -0.00001 ( -0.08965 4.00000)
9.26415 8.91440 4.40925 -2.69199 0.00000 0.00001 ( -0.08966 4.00000)
9.26415 7.13155 9.46415 -2.69207 -0.00002 0.00002 ( -0.08966 4.00000)
10.80818 8.02298 1.91352 -2.65413 0.00002 0.00002 ( -0.08965 4.00000)
10.80818 8.02298 6.96842 -2.65402 -0.00000 0.00000 ( -0.08965 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.08594 -0.00122 0.00120
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 2.4856: real time 2.4922
HAMIL1: cpu time 4.9034: real time 4.9155
LRDIAG: cpu time 2.1246: real time 2.1356
LRDIIS: cpu time 13.6185: real time 13.6543
LRDIAG: cpu time 2.7859: real time 2.7888
--------------------------------------------
LOOP: cpu time 25.9182: real time 25.9865
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 = -22.47565077
---------------------------------------------------
free energy TOTEN = -22.47565077 eV
energy without entropy = -22.47565077
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 2.3806: real time 2.3831
HAMIL1: cpu time 4.8905: real time 4.8962
LRDIAG: cpu time 2.1102: real time 2.1127
LRDIIS: cpu time 11.9262: real time 11.9399
LRDIAG: cpu time 2.8617: real time 2.8660
MIXING: cpu time 0.0284: real time 0.0291
--------------------------------------------
LOOP: cpu time 25.6722: real time 25.7150
Broyden mixing:
rms(total) = 0.69588E+00 rms(broyden)= 0.69558E+00
rms(prec ) = 0.82031E+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 = -23.06314676
---------------------------------------------------
free energy TOTEN = -23.06314676 eV
energy without entropy = -23.06314676
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 2.3668: real time 2.3771
HAMIL1: cpu time 4.9067: real time 4.9175
LRDIAG: cpu time 2.1339: real time 2.1359
LRDIIS: cpu time 12.1954: real time 12.2112
LRDIAG: cpu time 1.9898: real time 1.9913
MIXING: cpu time 0.0301: real time 0.0301
--------------------------------------------
LOOP: cpu time 25.0822: real time 25.1236
Broyden mixing:
rms(total) = 0.41072E+00 rms(broyden)= 0.41070E+00
rms(prec ) = 0.47801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3579
2.3579
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43899875
-V(xc)+E(xc) XCENC = 0.25273368
PAW double counting = 1.95037807 -1.94822273
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.22615317
---------------------------------------------------
free energy TOTEN = -22.41026290 eV
energy without entropy = -22.41026290
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 2.3736: real time 2.3758
HAMIL1: cpu time 4.9608: real time 4.9715
LRDIAG: cpu time 2.2004: real time 2.2022
LRDIIS: cpu time 12.2672: real time 12.2901
LRDIAG: cpu time 1.9933: real time 1.9948
MIXING: cpu time 0.0305: real time 0.0305
--------------------------------------------
LOOP: cpu time 25.2603: real time 25.3007
Broyden mixing:
rms(total) = 0.64114E-01 rms(broyden)= 0.64108E-01
rms(prec ) = 0.72826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2188
2.0577 2.3799
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33110738
-V(xc)+E(xc) XCENC = 1.41641897
PAW double counting = 10.43663230 -10.42333258
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.41762563
---------------------------------------------------
free energy TOTEN = -22.31901432 eV
energy without entropy = -22.31901432
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 2.3534: real time 2.3558
HAMIL1: cpu time 4.9105: real time 4.9156
LRDIAG: cpu time 2.1261: real time 2.1277
LRDIIS: cpu time 12.3414: real time 12.3625
LRDIAG: cpu time 2.0070: real time 2.0109
MIXING: cpu time 0.0322: real time 0.0322
--------------------------------------------
LOOP: cpu time 25.2849: real time 25.3203
Broyden mixing:
rms(total) = 0.76683E-02 rms(broyden)= 0.76665E-02
rms(prec ) = 0.83768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0136
1.4777 2.4661 2.0969
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40769494
-V(xc)+E(xc) XCENC = 1.54803657
PAW double counting = 10.34893529 -10.33346931
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51061718
---------------------------------------------------
free energy TOTEN = -22.35480958 eV
energy without entropy = -22.35480958
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 2.4093: real time 2.4146
HAMIL1: cpu time 4.9317: real time 4.9370
LRDIAG: cpu time 2.1622: real time 2.1643
LRDIIS: cpu time 12.6994: real time 12.7198
LRDIAG: cpu time 1.9686: real time 1.9701
MIXING: cpu time 0.0299: real time 0.0299
--------------------------------------------
LOOP: cpu time 25.6370: real time 25.6728
Broyden mixing:
rms(total) = 0.37281E-02 rms(broyden)= 0.37275E-02
rms(prec ) = 0.40066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1067
1.0506 3.0054 1.8638 2.5070
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41989369
-V(xc)+E(xc) XCENC = 1.56151648
PAW double counting = 10.14449453 -10.12907482
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.51688662
---------------------------------------------------
free energy TOTEN = -22.35984412 eV
energy without entropy = -22.35984412
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 2.3623: real time 2.3646
HAMIL1: cpu time 4.9141: real time 4.9194
LRDIAG: cpu time 2.1060: real time 2.1075
LRDIIS: cpu time 12.5492: real time 12.5927
LRDIAG: cpu time 1.9674: real time 1.9688
MIXING: cpu time 0.0305: real time 0.0306
--------------------------------------------
LOOP: cpu time 25.3408: real time 25.3963
Broyden mixing:
rms(total) = 0.74690E-03 rms(broyden)= 0.74666E-03
rms(prec ) = 0.88547E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8675
2.8251 2.4317 1.9779 0.9401 1.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42332300
-V(xc)+E(xc) XCENC = 1.56796976
PAW double counting = 9.94338754 -9.92806453
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52325595
---------------------------------------------------
free energy TOTEN = -22.36328618 eV
energy without entropy = -22.36328618
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 2.3047: real time 2.3072
HAMIL1: cpu time 4.8734: real time 4.8784
LRDIAG: cpu time 2.1017: real time 2.1033
LRDIIS: cpu time 12.8277: real time 12.8416
LRDIAG: cpu time 1.9716: real time 1.9731
MIXING: cpu time 0.0313: real time 0.0313
--------------------------------------------
LOOP: cpu time 25.5430: real time 25.5684
Broyden mixing:
rms(total) = 0.21202E-03 rms(broyden)= 0.21190E-03
rms(prec ) = 0.24765E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8618
2.9029 2.4561 1.9275 1.9275 0.9786 0.9786
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42610240
-V(xc)+E(xc) XCENC = 1.56878418
PAW double counting = 9.96759821 -9.95226642
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52117707
---------------------------------------------------
free energy TOTEN = -22.36316349 eV
energy without entropy = -22.36316349
----------------------------------------- Iteration 2( 9) ---------------------------------------
POT+DIJ: cpu time 2.3205: real time 2.3227
HAMIL1: cpu time 4.9044: real time 4.9195
LRDIAG: cpu time 2.1260: real time 2.1275
LRDIIS: cpu time 13.1295: real time 13.1462
LRDIAG: cpu time 2.1453: real time 2.1468
MIXING: cpu time 0.0303: real time 0.0303
--------------------------------------------
LOOP: cpu time 26.1468: real time 26.1893
Broyden mixing:
rms(total) = 0.52603E-04 rms(broyden)= 0.52580E-04
rms(prec ) = 0.57245E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8210
2.8834 2.4964 2.3045 1.9128 1.1959 1.0254 0.9288
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42565640
-V(xc)+E(xc) XCENC = 1.56875018
PAW double counting = 9.96778795 -9.95244806
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52166673
---------------------------------------------------
free energy TOTEN = -22.36323307 eV
energy without entropy = -22.36323307
----------------------------------------- Iteration 2( 10) ---------------------------------------
POT+DIJ: cpu time 2.2997: real time 2.3017
HAMIL1: cpu time 4.9622: real time 4.9691
LRDIAG: cpu time 2.1737: real time 2.1757
LRDIIS: cpu time 13.9710: real time 14.1302
LRDIAG: cpu time 1.9485: real time 1.9498
MIXING: cpu time 0.0324: real time 0.0324
--------------------------------------------
LOOP: cpu time 26.7907: real time 26.9632
Broyden mixing:
rms(total) = 0.19602E-04 rms(broyden)= 0.19597E-04
rms(prec ) = 0.21338E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8242
2.9119 2.5314 2.4679 2.0200 1.6737 1.0651 0.9617 0.9617
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42566219
-V(xc)+E(xc) XCENC = 1.56873099
PAW double counting = 9.96895199 -9.95361119
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52164590
---------------------------------------------------
free energy TOTEN = -22.36323630 eV
energy without entropy = -22.36323630
----------------------------------------- Iteration 2( 11) ---------------------------------------
POT+DIJ: cpu time 2.3089: real time 2.3113
HAMIL1: cpu time 4.8749: real time 4.8794
LRDIAG: cpu time 2.0939: real time 2.0956
LRDIIS: cpu time 14.4332: real time 14.4476
LRDIAG: cpu time 2.0503: real time 2.0514
MIXING: cpu time 0.0351: real time 0.0351
--------------------------------------------
LOOP: cpu time 27.2968: real time 27.3286
Broyden mixing:
rms(total) = 0.76318E-05 rms(broyden)= 0.76307E-05
rms(prec ) = 0.90870E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7930
2.9215 2.7256 2.4449 2.0858 1.9080 1.1588 1.0418 0.9603 0.8901
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42564772
-V(xc)+E(xc) XCENC = 1.56873888
PAW double counting = 9.96988951 -9.95454749
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52167246
---------------------------------------------------
free energy TOTEN = -22.36323928 eV
energy without entropy = -22.36323928
----------------------------------------- Iteration 2( 12) ---------------------------------------
POT+DIJ: cpu time 2.4062: real time 2.4710
HAMIL1: cpu time 4.9298: real time 4.9352
LRDIAG: cpu time 2.0947: real time 2.0964
LRDIIS: cpu time 15.0648: real time 15.0991
LRDIAG: cpu time 2.0548: real time 2.0572
MIXING: cpu time 0.0357: real time 0.0362
--------------------------------------------
LOOP: cpu time 28.0685: real time 28.1797
Broyden mixing:
rms(total) = 0.13637E-05 rms(broyden)= 0.13625E-05
rms(prec ) = 0.14835E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7377
2.9262 2.6962 2.4428 2.1688 1.8920 1.2003 1.2003 0.9532 0.9532 0.9437
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42565304
-V(xc)+E(xc) XCENC = 1.56873712
PAW double counting = 9.96992506 -9.95458327
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52166549
---------------------------------------------------
free energy TOTEN = -22.36323962 eV
energy without entropy = -22.36323962
----------------------------------------- Iteration 2( 13) ---------------------------------------
POT+DIJ: cpu time 2.3362: real time 2.3435
HAMIL1: cpu time 4.8981: real time 4.9165
LRDIAG: cpu time 2.0997: real time 2.1670
LRDIIS: cpu time 15.6743: real time 15.7860
LRDIAG: cpu time 1.9426: real time 1.9441
MIXING: cpu time 0.0349: real time 0.0349
--------------------------------------------
LOOP: cpu time 28.3836: real time 28.5911
Broyden mixing:
rms(total) = 0.10428E-05 rms(broyden)= 0.10426E-05
rms(prec ) = 0.12066E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6708
2.9303 2.7016 2.4368 2.2217 1.8950 1.4179 1.1921 0.9720 0.9720 0.9504
0.6889
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42565372
-V(xc)+E(xc) XCENC = 1.56873770
PAW double counting = 9.96994586 -9.95460409
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52166543
---------------------------------------------------
free energy TOTEN = -22.36323969 eV
energy without entropy = -22.36323969
----------------------------------------- Iteration 2( 14) ---------------------------------------
POT+DIJ: cpu time 2.3019: real time 2.3040
HAMIL1: cpu time 4.8829: real time 4.8878
LRDIAG: cpu time 2.1219: real time 2.1234
LRDIIS: cpu time 15.7919: real time 15.9053
LRDIAG: cpu time 1.9372: real time 1.9476
MIXING: cpu time 0.0235: real time 0.0235
--------------------------------------------
LOOP: cpu time 28.4579: real time 28.5946
Broyden mixing:
rms(total) = 0.53810E-06 rms(broyden)= 0.53802E-06
rms(prec ) = 0.59938E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6174
2.9333 2.7194 2.4321 2.2745 1.8943 1.6066 1.1959 0.9970 0.9970 0.9557
0.7882 0.6145
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42565456
-V(xc)+E(xc) XCENC = 1.56873780
PAW double counting = 9.96994600 -9.95460426
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52166469
---------------------------------------------------
free energy TOTEN = -22.36323971 eV
energy without entropy = -22.36323971
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.000 44.328 -0.001
dielectric tensor component 2 : 0.000 7.005 -0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0125: real time 0.0125
FORNL : cpu time 5.6602: real time 5.6643
STRESS: cpu time 11.3947: real time 11.4070
FORCOR: cpu time 0.0338: real time 0.0338
OFIELD: cpu time 0.0028: real time 0.0028
FORLOC: cpu time 0.0118: real time 0.0130
FORNL : cpu time 5.6168: real time 5.6712
STRESS: cpu time 11.1884: real time 11.2323
FORCOR: cpu time 0.0335: real time 0.0336
OFIELD: cpu time 0.0027: real time 0.0027
FORNLD: cpu time 519.1881: real time 520.7377
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
-0.00262 0.00050 -0.00000 ( -0.00000 0.00000 -0.00000)
0.00051 0.00145 48.56515 ( 0.00000 -0.00001 1.90976)
-0.00001 48.56514 0.00091 ( -0.00000 1.90976 -0.00001)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
-0.00003 0.00001 -0.00000
0.00001 0.00002 0.58247
-0.00000 0.58247 0.00001
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.89144 2.52587 0.00001 2.67895 -0.00003 ( 0.21294 4.00000)
1.54402 4.45721 7.58077 -0.00002 2.67900 0.00010 ( 0.21294 4.00000)
0.00000 10.69729 10.10813 -0.00001 2.67028 0.00007 ( 0.21268 4.00000)
0.00000 0.00001 5.05323 -0.00002 2.67036 0.00007 ( 0.21268 4.00000)
0.00000 3.56576 2.52587 0.00001 2.67894 -0.00001 ( 0.21294 4.00000)
0.00000 1.78289 7.58077 -0.00000 2.67893 -0.00001 ( 0.21294 4.00000)
1.54402 2.67431 10.10813 0.00002 2.67033 -0.00004 ( 0.21268 4.00000)
1.54402 2.67434 5.05323 -0.00001 2.67032 -0.00002 ( 0.21268 4.00000)
1.54402 6.24009 2.52587 -0.00002 2.67895 -0.00006 ( 0.21294 4.00000)
1.54402 9.80586 7.58077 -0.00001 2.67898 0.00002 ( 0.21294 4.00000)
0.00000 5.34864 10.10813 0.00004 2.67029 -0.00004 ( 0.21268 4.00000)
0.00000 5.34866 5.05323 -0.00001 2.67035 0.00000 ( 0.21268 4.00000)
0.00000 8.91441 2.52587 -0.00002 2.67897 -0.00001 ( 0.21294 4.00000)
0.00000 7.13154 7.58077 0.00002 2.67898 0.00009 ( 0.21294 4.00000)
1.54402 8.02296 10.10813 -0.00003 2.67025 0.00001 ( 0.21268 4.00000)
1.54402 8.02299 5.05323 -0.00001 2.67031 0.00002 ( 0.21268 4.00000)
4.63208 0.89144 2.52587 -0.00003 2.67894 0.00001 ( 0.21294 4.00000)
4.63208 4.45721 7.58077 0.00001 2.67898 0.00005 ( 0.21294 4.00000)
3.08805 10.69729 10.10813 -0.00003 2.67033 0.00005 ( 0.21268 4.00000)
3.08805 0.00001 5.05323 -0.00006 2.67031 0.00005 ( 0.21268 4.00000)
3.08805 3.56576 2.52587 -0.00002 2.67893 0.00000 ( 0.21294 4.00000)
3.08805 1.78289 7.58077 0.00000 2.67896 0.00001 ( 0.21294 4.00000)
4.63208 2.67431 10.10813 -0.00000 2.67032 -0.00003 ( 0.21268 4.00000)
4.63208 2.67434 5.05323 -0.00001 2.67034 -0.00002 ( 0.21268 4.00000)
4.63208 6.24009 2.52587 -0.00001 2.67892 -0.00003 ( 0.21294 4.00000)
4.63208 9.80586 7.58077 -0.00002 2.67898 0.00001 ( 0.21294 4.00000)
3.08805 5.34864 10.10813 0.00000 2.67029 -0.00001 ( 0.21268 4.00000)
3.08805 5.34866 5.05323 0.00002 2.67033 0.00002 ( 0.21268 4.00000)
3.08805 8.91441 2.52587 -0.00005 2.67901 -0.00000 ( 0.21294 4.00000)
3.08805 7.13154 7.58077 -0.00002 2.67898 0.00004 ( 0.21294 4.00000)
4.63208 8.02296 10.10813 0.00001 2.67028 0.00004 ( 0.21268 4.00000)
4.63208 8.02299 5.05323 0.00001 2.67030 0.00003 ( 0.21268 4.00000)
7.72012 0.89144 2.52587 -0.00000 2.67894 -0.00002 ( 0.21294 4.00000)
7.72012 4.45721 7.58077 0.00000 2.67898 0.00009 ( 0.21294 4.00000)
6.17610 10.69729 10.10813 0.00000 2.67031 0.00006 ( 0.21268 4.00000)
6.17610 0.00001 5.05323 0.00001 2.67035 0.00002 ( 0.21268 4.00000)
6.17610 3.56576 2.52587 0.00001 2.67894 -0.00002 ( 0.21294 4.00000)
6.17610 1.78289 7.58077 -0.00001 2.67892 0.00004 ( 0.21294 4.00000)
7.72012 2.67431 10.10813 -0.00000 2.67033 -0.00005 ( 0.21268 4.00000)
7.72012 2.67434 5.05323 0.00003 2.67034 -0.00001 ( 0.21268 4.00000)
7.72012 6.24009 2.52587 0.00003 2.67895 -0.00007 ( 0.21294 4.00000)
7.72012 9.80586 7.58077 0.00000 2.67896 -0.00000 ( 0.21294 4.00000)
6.17610 5.34864 10.10813 0.00000 2.67025 -0.00006 ( 0.21268 4.00000)
6.17610 5.34866 5.05323 -0.00003 2.67038 0.00003 ( 0.21268 4.00000)
6.17610 8.91441 2.52587 -0.00001 2.67896 0.00000 ( 0.21294 4.00000)
6.17610 7.13154 7.58077 0.00002 2.67895 0.00009 ( 0.21294 4.00000)
7.72012 8.02296 10.10813 -0.00001 2.67027 0.00003 ( 0.21268 4.00000)
7.72012 8.02299 5.05323 0.00001 2.67030 0.00002 ( 0.21268 4.00000)
10.80818 0.89144 2.52587 0.00000 2.67893 0.00004 ( 0.21294 4.00000)
10.80818 4.45721 7.58077 0.00003 2.67898 0.00010 ( 0.21294 4.00000)
9.26415 10.69729 10.10813 -0.00003 2.67026 0.00009 ( 0.21268 4.00000)
9.26415 0.00001 5.05323 -0.00000 2.67029 0.00003 ( 0.21268 4.00000)
9.26415 3.56576 2.52587 0.00001 2.67896 0.00000 ( 0.21294 4.00000)
9.26415 1.78289 7.58077 -0.00003 2.67893 -0.00005 ( 0.21294 4.00000)
10.80818 2.67431 10.10813 0.00003 2.67033 -0.00001 ( 0.21268 4.00000)
10.80818 2.67434 5.05323 0.00001 2.67032 -0.00004 ( 0.21268 4.00000)
10.80818 6.24009 2.52587 0.00005 2.67896 0.00004 ( 0.21294 4.00000)
10.80818 9.80586 7.58077 0.00000 2.67895 -0.00003 ( 0.21294 4.00000)
9.26415 5.34864 10.10813 0.00001 2.67031 -0.00006 ( 0.21268 4.00000)
9.26415 5.34866 5.05323 -0.00002 2.67032 -0.00002 ( 0.21268 4.00000)
9.26415 8.91441 2.52587 -0.00006 2.67893 0.00001 ( 0.21294 4.00000)
9.26415 7.13154 7.58077 -0.00005 2.67899 0.00007 ( 0.21294 4.00000)
10.80818 8.02296 10.10813 0.00003 2.67027 0.00004 ( 0.21268 4.00000)
10.80818 8.02299 5.05323 0.00003 2.67029 -0.00003 ( 0.21268 4.00000)
1.54402 0.89143 4.40925 -0.00004 -2.69139 0.00008 ( -0.08966 4.00000)
1.54402 4.45722 9.46415 -0.00007 -2.69144 0.00005 ( -0.08966 4.00000)
0.00000 0.00000 1.91352 -0.00003 -2.65339 0.00002 ( -0.08965 4.00000)
0.00000 10.69730 6.96842 0.00000 -2.65364 0.00005 ( -0.08965 4.00000)
0.00000 3.56575 4.40925 0.00001 -2.69153 0.00002 ( -0.08966 4.00000)
0.00000 1.78290 9.46415 -0.00008 -2.69138 0.00007 ( -0.08966 4.00000)
1.54402 2.67433 1.91352 -0.00007 -2.65347 0.00007 ( -0.08965 4.00000)
1.54402 2.67433 6.96842 -0.00003 -2.65367 0.00012 ( -0.08965 4.00000)
1.54402 6.24008 4.40925 -0.00008 -2.69137 0.00020 ( -0.08966 4.00000)
1.54402 9.80587 9.46415 0.00003 -2.69142 0.00005 ( -0.08966 4.00000)
0.00000 5.34865 1.91352 -0.00002 -2.65351 0.00001 ( -0.08965 4.00000)
0.00000 5.34865 6.96842 -0.00001 -2.65350 0.00012 ( -0.08965 4.00000)
0.00000 8.91440 4.40925 -0.00007 -2.69147 0.00008 ( -0.08966 4.00000)
0.00000 7.13155 9.46415 0.00004 -2.69148 0.00007 ( -0.08966 4.00000)
1.54402 8.02298 1.91352 -0.00004 -2.65347 0.00008 ( -0.08965 4.00000)
1.54402 8.02298 6.96842 -0.00002 -2.65351 0.00020 ( -0.08965 4.00000)
4.63208 0.89143 4.40925 -0.00007 -2.69148 0.00003 ( -0.08966 4.00000)
4.63208 4.45722 9.46415 -0.00007 -2.69145 0.00003 ( -0.08966 4.00000)
3.08805 0.00000 1.91352 -0.00003 -2.65344 0.00001 ( -0.08965 4.00000)
3.08805 10.69730 6.96842 0.00000 -2.65360 0.00010 ( -0.08965 4.00000)
3.08805 3.56575 4.40925 0.00003 -2.69143 0.00005 ( -0.08966 4.00000)
3.08805 1.78290 9.46415 -0.00003 -2.69140 0.00002 ( -0.08966 4.00000)
4.63208 2.67433 1.91352 -0.00009 -2.65356 -0.00005 ( -0.08965 4.00000)
4.63208 2.67433 6.96842 0.00002 -2.65358 0.00007 ( -0.08965 4.00000)
4.63208 6.24008 4.40925 -0.00003 -2.69149 0.00015 ( -0.08966 4.00000)
4.63208 9.80587 9.46415 0.00006 -2.69144 0.00001 ( -0.08966 4.00000)
3.08805 5.34865 1.91352 0.00000 -2.65352 0.00003 ( -0.08965 4.00000)
3.08805 5.34865 6.96842 0.00003 -2.65356 0.00005 ( -0.08965 4.00000)
3.08805 8.91440 4.40925 -0.00012 -2.69142 -0.00000 ( -0.08966 4.00000)
3.08805 7.13155 9.46415 0.00004 -2.69147 0.00014 ( -0.08966 4.00000)
4.63208 8.02298 1.91352 -0.00003 -2.65344 0.00003 ( -0.08965 4.00000)
4.63208 8.02298 6.96842 -0.00003 -2.65356 0.00001 ( -0.08965 4.00000)
7.72012 0.89143 4.40925 0.00005 -2.69137 0.00009 ( -0.08966 4.00000)
7.72012 4.45722 9.46415 -0.00004 -2.69137 0.00010 ( -0.08966 4.00000)
6.17610 0.00000 1.91352 0.00003 -2.65346 0.00004 ( -0.08965 4.00000)
6.17610 10.69730 6.96842 -0.00001 -2.65360 0.00007 ( -0.08965 4.00000)
6.17610 3.56575 4.40925 0.00000 -2.69150 0.00010 ( -0.08966 4.00000)
6.17610 1.78290 9.46415 -0.00000 -2.69141 0.00003 ( -0.08966 4.00000)
7.72012 2.67433 1.91352 -0.00013 -2.65350 0.00005 ( -0.08965 4.00000)
7.72012 2.67433 6.96842 0.00011 -2.65364 0.00005 ( -0.08965 4.00000)
7.72012 6.24008 4.40925 -0.00004 -2.69135 0.00000 ( -0.08966 4.00000)
7.72012 9.80587 9.46415 0.00005 -2.69149 0.00008 ( -0.08966 4.00000)
6.17610 5.34865 1.91352 -0.00009 -2.65344 -0.00004 ( -0.08965 4.00000)
6.17610 5.34865 6.96842 -0.00001 -2.65358 0.00013 ( -0.08965 4.00000)
6.17610 8.91440 4.40925 0.00003 -2.69149 0.00011 ( -0.08966 4.00000)
6.17610 7.13155 9.46415 -0.00008 -2.69143 0.00000 ( -0.08966 4.00000)
7.72012 8.02298 1.91352 -0.00004 -2.65349 0.00011 ( -0.08965 4.00000)
7.72012 8.02298 6.96842 -0.00003 -2.65358 0.00013 ( -0.08965 4.00000)
10.80818 0.89143 4.40925 -0.00008 -2.69140 0.00008 ( -0.08966 4.00000)
10.80818 4.45722 9.46415 -0.00008 -2.69140 0.00006 ( -0.08966 4.00000)
9.26415 0.00000 1.91352 -0.00001 -2.65348 -0.00002 ( -0.08965 4.00000)
9.26415 10.69730 6.96842 -0.00003 -2.65362 0.00014 ( -0.08965 4.00000)
9.26415 3.56575 4.40925 -0.00002 -2.69142 0.00005 ( -0.08966 4.00000)
9.26415 1.78290 9.46415 -0.00004 -2.69138 0.00011 ( -0.08966 4.00000)
10.80818 2.67433 1.91352 -0.00005 -2.65338 0.00000 ( -0.08965 4.00000)
10.80818 2.67433 6.96842 0.00011 -2.65363 0.00003 ( -0.08965 4.00000)
10.80818 6.24008 4.40925 0.00001 -2.69147 0.00004 ( -0.08966 4.00000)
10.80818 9.80587 9.46415 0.00005 -2.69152 0.00010 ( -0.08966 4.00000)
9.26415 5.34865 1.91352 -0.00016 -2.65348 -0.00002 ( -0.08965 4.00000)
9.26415 5.34865 6.96842 -0.00004 -2.65353 0.00009 ( -0.08965 4.00000)
9.26415 8.91440 4.40925 -0.00004 -2.69144 0.00004 ( -0.08966 4.00000)
9.26415 7.13155 9.46415 -0.00000 -2.69154 -0.00003 ( -0.08966 4.00000)
10.80818 8.02298 1.91352 -0.00003 -2.65354 0.00005 ( -0.08965 4.00000)
10.80818 8.02298 6.96842 -0.00001 -2.65350 0.00004 ( -0.08965 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00164 0.13767 0.00448
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 2.3099: real time 2.3119
HAMIL1: cpu time 4.8697: real time 4.8742
LRDIAG: cpu time 2.0925: real time 2.0947
LRDIIS: cpu time 13.5577: real time 13.5739
LRDIAG: cpu time 2.7583: real time 2.7608
--------------------------------------------
LOOP: cpu time 25.5881: real time 25.6156
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 = -23.48365416
---------------------------------------------------
free energy TOTEN = -23.48365416 eV
energy without entropy = -23.48365416
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 2.4027: real time 2.4713
HAMIL1: cpu time 4.8949: real time 4.9000
LRDIAG: cpu time 2.0677: real time 2.0695
LRDIIS: cpu time 11.8944: real time 11.9083
LRDIAG: cpu time 2.8036: real time 2.8059
MIXING: cpu time 0.0282: real time 0.0282
--------------------------------------------
LOOP: cpu time 25.5380: real time 25.6314
Broyden mixing:
rms(total) = 0.70193E+00 rms(broyden)= 0.70153E+00
rms(prec ) = 0.82401E+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 = -24.21162657
---------------------------------------------------
free energy TOTEN = -24.21162657 eV
energy without entropy = -24.21162657
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 2.3094: real time 2.3119
HAMIL1: cpu time 4.8960: real time 4.9008
LRDIAG: cpu time 2.1084: real time 2.1104
LRDIIS: cpu time 11.9958: real time 12.0750
LRDIAG: cpu time 1.9437: real time 1.9452
MIXING: cpu time 0.0291: real time 0.0291
--------------------------------------------
LOOP: cpu time 24.6840: real time 24.7751
Broyden mixing:
rms(total) = 0.41524E+00 rms(broyden)= 0.41522E+00
rms(prec ) = 0.48151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3653
2.3653
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43699968
-V(xc)+E(xc) XCENC = 0.25608658
PAW double counting = 1.95997684 -1.95759352
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.40807433
---------------------------------------------------
free energy TOTEN = -23.58660411 eV
energy without entropy = -23.58660411
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 2.2852: real time 2.2873
HAMIL1: cpu time 4.8667: real time 4.8724
LRDIAG: cpu time 2.0941: real time 2.0962
LRDIIS: cpu time 12.1901: real time 12.2707
LRDIAG: cpu time 2.0047: real time 2.0080
MIXING: cpu time 0.0298: real time 0.0298
--------------------------------------------
LOOP: cpu time 24.9019: real time 24.9968
Broyden mixing:
rms(total) = 0.63390E-01 rms(broyden)= 0.63385E-01
rms(prec ) = 0.72074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1617
1.9134 2.4100
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33419691
-V(xc)+E(xc) XCENC = 1.44074563
PAW double counting = 10.68592880 -10.67131081
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.62554581
---------------------------------------------------
free energy TOTEN = -23.50437909 eV
energy without entropy = -23.50437909
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 2.3216: real time 2.3236
HAMIL1: cpu time 4.8872: real time 4.8918
LRDIAG: cpu time 2.0925: real time 2.0941
LRDIIS: cpu time 12.2239: real time 12.2381
LRDIAG: cpu time 1.9406: real time 1.9421
MIXING: cpu time 0.0302: real time 0.0302
--------------------------------------------
LOOP: cpu time 24.9037: real time 24.9308
Broyden mixing:
rms(total) = 0.10738E-01 rms(broyden)= 0.10736E-01
rms(prec ) = 0.11965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9911
1.4128 2.4302 2.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41876251
-V(xc)+E(xc) XCENC = 1.56981934
PAW double counting = 10.81669544 -10.79994715
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.70489969
---------------------------------------------------
free energy TOTEN = -23.53709457 eV
energy without entropy = -23.53709457
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 2.2814: real time 2.2839
HAMIL1: cpu time 4.8620: real time 4.9017
LRDIAG: cpu time 2.0914: real time 2.0930
LRDIIS: cpu time 12.7565: real time 12.7719
LRDIAG: cpu time 1.9864: real time 1.9878
MIXING: cpu time 0.0314: real time 0.0314
--------------------------------------------
LOOP: cpu time 25.4552: real time 25.5170
Broyden mixing:
rms(total) = 0.37685E-02 rms(broyden)= 0.37677E-02
rms(prec ) = 0.41112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8574
1.0045 2.4105 2.4105 1.6041
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42756671
-V(xc)+E(xc) XCENC = 1.58570009
PAW double counting = 10.59094241 -10.57415215
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.71821103
---------------------------------------------------
free energy TOTEN = -23.54328740 eV
energy without entropy = -23.54328740
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 2.3136: real time 2.3159
HAMIL1: cpu time 4.9197: real time 4.9246
LRDIAG: cpu time 2.1056: real time 2.1096
LRDIIS: cpu time 12.6940: real time 12.7422
LRDIAG: cpu time 2.2396: real time 2.2412
MIXING: cpu time 0.0302: real time 0.0302
--------------------------------------------
LOOP: cpu time 25.7241: real time 25.7856
Broyden mixing:
rms(total) = 0.15364E-02 rms(broyden)= 0.15362E-02
rms(prec ) = 0.17465E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8988
2.7959 2.4281 1.9482 0.9656 1.3563
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43124755
-V(xc)+E(xc) XCENC = 1.59037268
PAW double counting = 10.48103579 -10.46429977
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.72125667
---------------------------------------------------
free energy TOTEN = -23.54539553 eV
energy without entropy = -23.54539553
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 2.2785: real time 2.2805
HAMIL1: cpu time 4.8794: real time 4.8860
LRDIAG: cpu time 2.0975: real time 2.0998
LRDIIS: cpu time 12.8265: real time 12.8470
LRDIAG: cpu time 1.9421: real time 1.9706
MIXING: cpu time 0.0316: real time 0.0316
--------------------------------------------
LOOP: cpu time 25.5179: real time 25.5867
Broyden mixing:
rms(total) = 0.18600E-03 rms(broyden)= 0.18576E-03
rms(prec ) = 0.22254E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7568
2.8420 2.4419 1.9486 1.2977 1.0053 1.0053
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43568121
-V(xc)+E(xc) XCENC = 1.59407957
PAW double counting = 10.41999972 -10.40329883
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.72182271
---------------------------------------------------
free energy TOTEN = -23.54672346 eV
energy without entropy = -23.54672346
----------------------------------------- Iteration 3( 9) ---------------------------------------
POT+DIJ: cpu time 2.2907: real time 2.2925
HAMIL1: cpu time 4.8746: real time 4.8791
LRDIAG: cpu time 2.0956: real time 2.0972
LRDIIS: cpu time 13.2923: real time 13.3056
LRDIAG: cpu time 1.9633: real time 1.9644
MIXING: cpu time 0.0315: real time 0.0315
--------------------------------------------
LOOP: cpu time 25.9421: real time 25.9654
Broyden mixing:
rms(total) = 0.96130E-04 rms(broyden)= 0.96112E-04
rms(prec ) = 0.10488E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7848
2.8571 2.4000 2.1194 1.8124 1.1830 1.1830 0.9388
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43563007
-V(xc)+E(xc) XCENC = 1.59414406
PAW double counting = 10.41624150 -10.39954098
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.72201285
---------------------------------------------------
free energy TOTEN = -23.54679834 eV
energy without entropy = -23.54679834
----------------------------------------- Iteration 3( 10) ---------------------------------------
POT+DIJ: cpu time 2.3051: real time 2.3071
HAMIL1: cpu time 4.9076: real time 4.9157
LRDIAG: cpu time 2.1660: real time 2.1993
LRDIIS: cpu time 13.8182: real time 13.8465
LRDIAG: cpu time 1.9552: real time 1.9586
MIXING: cpu time 0.0331: real time 0.0332
--------------------------------------------
LOOP: cpu time 26.5964: real time 26.6739
Broyden mixing:
rms(total) = 0.35350E-04 rms(broyden)= 0.35342E-04
rms(prec ) = 0.41522E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7662
2.9173 2.5080 2.3563 1.9766 1.3407 1.0823 0.9744 0.9744
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43574127
-V(xc)+E(xc) XCENC = 1.59421758
PAW double counting = 10.41835009 -10.40164622
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.72199849
---------------------------------------------------
free energy TOTEN = -23.54681831 eV
energy without entropy = -23.54681831
----------------------------------------- Iteration 3( 11) ---------------------------------------
POT+DIJ: cpu time 2.2807: real time 2.2852
HAMIL1: cpu time 4.8854: real time 4.8955
LRDIAG: cpu time 2.1054: real time 2.1088
LRDIIS: cpu time 14.2402: real time 14.2957
LRDIAG: cpu time 2.0336: real time 2.0364
MIXING: cpu time 0.0332: real time 0.0332
--------------------------------------------
LOOP: cpu time 27.1686: real time 27.2471
Broyden mixing:
rms(total) = 0.13879E-04 rms(broyden)= 0.13875E-04
rms(prec ) = 0.16698E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7468
2.8923 2.6797 2.4376 1.9360 1.4791 1.3633 1.1082 0.9685 0.8562
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43567883
-V(xc)+E(xc) XCENC = 1.59420209
PAW double counting = 10.41870138 -10.40199649
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.72205495
---------------------------------------------------
free energy TOTEN = -23.54682680 eV
energy without entropy = -23.54682680
----------------------------------------- Iteration 3( 12) ---------------------------------------
POT+DIJ: cpu time 2.3039: real time 2.3072
HAMIL1: cpu time 4.8769: real time 4.8857
LRDIAG: cpu time 2.0966: real time 2.0995
LRDIIS: cpu time 14.8572: real time 14.9183
LRDIAG: cpu time 1.9872: real time 1.9902
MIXING: cpu time 0.0339: real time 0.0340
--------------------------------------------
LOOP: cpu time 27.5576: real time 27.6390
Broyden mixing:
rms(total) = 0.38465E-05 rms(broyden)= 0.38440E-05
rms(prec ) = 0.45836E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7581
3.0067 2.7501 2.4467 2.1132 1.9066 1.2711 1.2711 0.9916 0.9916 0.8320
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43569000
-V(xc)+E(xc) XCENC = 1.59420297
PAW double counting = 10.41905712 -10.40235216
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.72204371
---------------------------------------------------
free energy TOTEN = -23.54682578 eV
energy without entropy = -23.54682578
----------------------------------------- Iteration 3( 13) ---------------------------------------
POT+DIJ: cpu time 2.3120: real time 2.3158
HAMIL1: cpu time 4.8796: real time 4.8882
LRDIAG: cpu time 2.0955: real time 2.0983
LRDIIS: cpu time 15.4661: real time 15.4952
LRDIAG: cpu time 1.9437: real time 1.9463
MIXING: cpu time 0.0348: real time 0.0349
--------------------------------------------
LOOP: cpu time 28.1337: real time 28.1825
Broyden mixing:
rms(total) = 0.28636E-05 rms(broyden)= 0.28629E-05
rms(prec ) = 0.36453E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7071
3.0207 2.7377 2.4076 2.3100 1.9352 1.2904 1.2904 1.0271 1.0271 0.9627
0.7685
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43569055
-V(xc)+E(xc) XCENC = 1.59420475
PAW double counting = 10.41915859 -10.40245362
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.72204582
---------------------------------------------------
free energy TOTEN = -23.54682665 eV
energy without entropy = -23.54682665
----------------------------------------- Iteration 3( 14) ---------------------------------------
POT+DIJ: cpu time 2.3278: real time 2.3519
HAMIL1: cpu time 4.9042: real time 4.9272
LRDIAG: cpu time 2.0904: real time 2.0941
LRDIIS: cpu time 15.9181: real time 15.9441
LRDIAG: cpu time 1.9512: real time 1.9536
MIXING: cpu time 0.0232: real time 0.0233
--------------------------------------------
LOOP: cpu time 28.6307: real time 28.7118
Broyden mixing:
rms(total) = 0.45393E-06 rms(broyden)= 0.45223E-06
rms(prec ) = 0.50478E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6674
3.0275 2.7684 2.4218 2.3553 1.9499 1.3430 1.3430 1.1147 1.1147 0.9353
0.8898 0.7453
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43569015
-V(xc)+E(xc) XCENC = 1.59420418
PAW double counting = 10.41913732 -10.40243242
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.72204555
---------------------------------------------------
free energy TOTEN = -23.54682663 eV
energy without entropy = -23.54682663
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.001 46.692
dielectric tensor component 3 : -0.000 -0.000 7.325
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0125: real time 0.0126
FORNL : cpu time 5.6216: real time 5.6621
STRESS: cpu time 11.2440: real time 11.2619
FORCOR: cpu time 0.0350: real time 0.0350
OFIELD: cpu time 0.0045: real time 0.0045
FORLOC: cpu time 0.0125: real time 0.0125
FORNL : cpu time 5.6627: real time 5.6715
STRESS: cpu time 11.1643: real time 11.1821
FORCOR: cpu time 0.0334: real time 0.0335
OFIELD: cpu time 0.0027: real time 0.0027
FORNLD: cpu time 521.0700: real time 522.6774
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
43.49838 -0.00074 -0.00053 ( 1.94354 -0.00000 -0.00000)
-0.00077 43.49677 -0.00256 ( -0.00000 1.94344 -0.00001)
-0.00050 -0.00258-81.45081 ( -0.00000 -0.00001 -3.83404)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.52170 -0.00001 -0.00001
-0.00001 0.52168 -0.00003
-0.00001 -0.00003 -0.97689
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.89144 2.52587 0.00004 -0.00002 2.67214 ( 0.21294 4.00000)
1.54402 4.45721 7.58077 -0.00002 0.00002 2.67204 ( 0.21294 4.00000)
0.00000 10.69729 10.10813 0.00000 0.00000 2.87279 ( 0.21268 4.00000)
0.00000 0.00001 5.05323 0.00001 0.00008 2.87279 ( 0.21268 4.00000)
0.00000 3.56576 2.52587 0.00002 -0.00008 2.67210 ( 0.21294 4.00000)
0.00000 1.78289 7.58077 -0.00000 -0.00004 2.67201 ( 0.21294 4.00000)
1.54402 2.67431 10.10813 0.00003 -0.00003 2.87272 ( 0.21268 4.00000)
1.54402 2.67434 5.05323 -0.00004 0.00001 2.87286 ( 0.21268 4.00000)
1.54402 6.24009 2.52587 -0.00000 0.00005 2.67206 ( 0.21294 4.00000)
1.54402 9.80586 7.58077 -0.00001 0.00004 2.67205 ( 0.21294 4.00000)
0.00000 5.34864 10.10813 0.00004 -0.00004 2.87270 ( 0.21268 4.00000)
0.00000 5.34866 5.05323 -0.00000 0.00008 2.87282 ( 0.21268 4.00000)
0.00000 8.91441 2.52587 0.00004 0.00001 2.67216 ( 0.21294 4.00000)
0.00000 7.13154 7.58077 0.00007 0.00002 2.67205 ( 0.21294 4.00000)
1.54402 8.02296 10.10813 0.00004 0.00004 2.87276 ( 0.21268 4.00000)
1.54402 8.02299 5.05323 -0.00003 0.00008 2.87293 ( 0.21268 4.00000)
4.63208 0.89144 2.52587 -0.00002 -0.00003 2.67214 ( 0.21294 4.00000)
4.63208 4.45721 7.58077 -0.00001 -0.00000 2.67205 ( 0.21294 4.00000)
3.08805 10.69729 10.10813 -0.00007 0.00004 2.87287 ( 0.21268 4.00000)
3.08805 0.00001 5.05323 0.00003 -0.00001 2.87289 ( 0.21268 4.00000)
3.08805 3.56576 2.52587 -0.00002 -0.00010 2.67208 ( 0.21294 4.00000)
3.08805 1.78289 7.58077 -0.00004 0.00001 2.67204 ( 0.21294 4.00000)
4.63208 2.67431 10.10813 0.00004 -0.00002 2.87278 ( 0.21268 4.00000)
4.63208 2.67434 5.05323 0.00002 0.00000 2.87274 ( 0.21268 4.00000)
4.63208 6.24009 2.52587 -0.00003 -0.00002 2.67208 ( 0.21294 4.00000)
4.63208 9.80586 7.58077 0.00001 0.00002 2.67205 ( 0.21294 4.00000)
3.08805 5.34864 10.10813 0.00003 0.00004 2.87273 ( 0.21268 4.00000)
3.08805 5.34866 5.05323 0.00003 0.00001 2.87281 ( 0.21268 4.00000)
3.08805 8.91441 2.52587 0.00001 0.00007 2.67216 ( 0.21294 4.00000)
3.08805 7.13154 7.58077 -0.00001 0.00011 2.67202 ( 0.21294 4.00000)
4.63208 8.02296 10.10813 -0.00000 0.00008 2.87282 ( 0.21268 4.00000)
4.63208 8.02299 5.05323 -0.00002 0.00011 2.87284 ( 0.21268 4.00000)
7.72012 0.89144 2.52587 0.00002 -0.00003 2.67216 ( 0.21294 4.00000)
7.72012 4.45721 7.58077 -0.00001 -0.00000 2.67206 ( 0.21294 4.00000)
6.17610 10.69729 10.10813 0.00003 0.00001 2.87279 ( 0.21268 4.00000)
6.17610 0.00001 5.05323 -0.00002 0.00010 2.87285 ( 0.21268 4.00000)
6.17610 3.56576 2.52587 -0.00003 -0.00008 2.67209 ( 0.21294 4.00000)
6.17610 1.78289 7.58077 0.00002 -0.00007 2.67206 ( 0.21294 4.00000)
7.72012 2.67431 10.10813 0.00000 -0.00003 2.87276 ( 0.21268 4.00000)
7.72012 2.67434 5.05323 -0.00002 0.00004 2.87288 ( 0.21268 4.00000)
7.72012 6.24009 2.52587 0.00001 0.00004 2.67205 ( 0.21294 4.00000)
7.72012 9.80586 7.58077 0.00001 0.00007 2.67202 ( 0.21294 4.00000)
6.17610 5.34864 10.10813 0.00002 -0.00004 2.87271 ( 0.21268 4.00000)
6.17610 5.34866 5.05323 -0.00003 0.00005 2.87277 ( 0.21268 4.00000)
6.17610 8.91441 2.52587 -0.00000 0.00001 2.67221 ( 0.21294 4.00000)
6.17610 7.13154 7.58077 0.00001 0.00006 2.67201 ( 0.21294 4.00000)
7.72012 8.02296 10.10813 -0.00002 0.00003 2.87277 ( 0.21268 4.00000)
7.72012 8.02299 5.05323 -0.00003 0.00005 2.87288 ( 0.21268 4.00000)
10.80818 0.89144 2.52587 -0.00000 -0.00006 2.67213 ( 0.21294 4.00000)
10.80818 4.45721 7.58077 0.00001 -0.00002 2.67207 ( 0.21294 4.00000)
9.26415 10.69729 10.10813 -0.00001 0.00005 2.87282 ( 0.21268 4.00000)
9.26415 0.00001 5.05323 0.00001 0.00004 2.87284 ( 0.21268 4.00000)
9.26415 3.56576 2.52587 -0.00001 -0.00007 2.67208 ( 0.21294 4.00000)
9.26415 1.78289 7.58077 -0.00004 -0.00001 2.67202 ( 0.21294 4.00000)
10.80818 2.67431 10.10813 0.00000 0.00002 2.87274 ( 0.21268 4.00000)
10.80818 2.67434 5.05323 0.00006 0.00008 2.87279 ( 0.21268 4.00000)
10.80818 6.24009 2.52587 -0.00001 -0.00004 2.67207 ( 0.21294 4.00000)
10.80818 9.80586 7.58077 -0.00002 0.00004 2.67202 ( 0.21294 4.00000)
9.26415 5.34864 10.10813 0.00003 0.00004 2.87275 ( 0.21268 4.00000)
9.26415 5.34866 5.05323 -0.00001 0.00002 2.87284 ( 0.21268 4.00000)
9.26415 8.91441 2.52587 0.00001 0.00001 2.67216 ( 0.21294 4.00000)
9.26415 7.13154 7.58077 0.00000 0.00009 2.67207 ( 0.21294 4.00000)
10.80818 8.02296 10.10813 -0.00004 0.00005 2.87278 ( 0.21268 4.00000)
10.80818 8.02299 5.05323 -0.00009 0.00006 2.87282 ( 0.21268 4.00000)
1.54402 0.89143 4.40925 0.00001 0.00009 -2.76545 ( -0.08966 4.00000)
1.54402 4.45722 9.46415 0.00000 0.00007 -2.76545 ( -0.08966 4.00000)
0.00000 0.00000 1.91352 -0.00008 0.00004 -2.77626 ( -0.08965 4.00000)
0.00000 10.69730 6.96842 0.00003 0.00015 -2.77635 ( -0.08965 4.00000)
0.00000 3.56575 4.40925 0.00010 -0.00012 -2.76536 ( -0.08966 4.00000)
0.00000 1.78290 9.46415 -0.00008 0.00005 -2.76548 ( -0.08966 4.00000)
1.54402 2.67433 1.91352 -0.00002 0.00007 -2.77631 ( -0.08965 4.00000)
1.54402 2.67433 6.96842 0.00001 0.00006 -2.77616 ( -0.08965 4.00000)
1.54402 6.24008 4.40925 -0.00002 0.00014 -2.76544 ( -0.08966 4.00000)
1.54402 9.80587 9.46415 0.00005 0.00013 -2.76546 ( -0.08966 4.00000)
0.00000 5.34865 1.91352 0.00007 0.00010 -2.77616 ( -0.08965 4.00000)
0.00000 5.34865 6.96842 0.00001 0.00015 -2.77622 ( -0.08965 4.00000)
0.00000 8.91440 4.40925 0.00007 0.00001 -2.76547 ( -0.08966 4.00000)
0.00000 7.13155 9.46415 0.00006 0.00010 -2.76556 ( -0.08966 4.00000)
1.54402 8.02298 1.91352 -0.00003 0.00009 -2.77620 ( -0.08965 4.00000)
1.54402 8.02298 6.96842 -0.00003 0.00011 -2.77616 ( -0.08965 4.00000)
4.63208 0.89143 4.40925 0.00004 -0.00001 -2.76549 ( -0.08966 4.00000)
4.63208 4.45722 9.46415 0.00003 0.00003 -2.76560 ( -0.08966 4.00000)
3.08805 0.00000 1.91352 -0.00002 0.00005 -2.77617 ( -0.08965 4.00000)
3.08805 10.69730 6.96842 -0.00002 0.00010 -2.77625 ( -0.08965 4.00000)
3.08805 3.56575 4.40925 0.00007 -0.00003 -2.76549 ( -0.08966 4.00000)
3.08805 1.78290 9.46415 -0.00008 0.00003 -2.76543 ( -0.08966 4.00000)
4.63208 2.67433 1.91352 0.00010 0.00011 -2.77636 ( -0.08965 4.00000)
4.63208 2.67433 6.96842 -0.00008 0.00002 -2.77626 ( -0.08965 4.00000)
4.63208 6.24008 4.40925 0.00006 -0.00012 -2.76556 ( -0.08966 4.00000)
4.63208 9.80587 9.46415 0.00000 -0.00000 -2.76546 ( -0.08966 4.00000)
3.08805 5.34865 1.91352 0.00012 0.00028 -2.77630 ( -0.08965 4.00000)
3.08805 5.34865 6.96842 0.00001 0.00007 -2.77629 ( -0.08965 4.00000)
3.08805 8.91440 4.40925 0.00013 0.00016 -2.76546 ( -0.08966 4.00000)
3.08805 7.13155 9.46415 0.00003 0.00010 -2.76548 ( -0.08966 4.00000)
4.63208 8.02298 1.91352 0.00005 0.00019 -2.77625 ( -0.08965 4.00000)
4.63208 8.02298 6.96842 0.00003 0.00016 -2.77635 ( -0.08965 4.00000)
7.72012 0.89143 4.40925 0.00007 0.00004 -2.76533 ( -0.08966 4.00000)
7.72012 4.45722 9.46415 0.00003 0.00008 -2.76549 ( -0.08966 4.00000)
6.17610 0.00000 1.91352 0.00005 0.00004 -2.77609 ( -0.08965 4.00000)
6.17610 10.69730 6.96842 -0.00001 0.00022 -2.77619 ( -0.08965 4.00000)
6.17610 3.56575 4.40925 0.00000 -0.00012 -2.76544 ( -0.08966 4.00000)
6.17610 1.78290 9.46415 -0.00009 0.00005 -2.76544 ( -0.08966 4.00000)
7.72012 2.67433 1.91352 -0.00001 0.00009 -2.77625 ( -0.08965 4.00000)
7.72012 2.67433 6.96842 0.00001 0.00013 -2.77616 ( -0.08965 4.00000)
7.72012 6.24008 4.40925 -0.00000 0.00009 -2.76548 ( -0.08966 4.00000)
7.72012 9.80587 9.46415 -0.00002 0.00007 -2.76547 ( -0.08966 4.00000)
6.17610 5.34865 1.91352 0.00002 0.00009 -2.77632 ( -0.08965 4.00000)
6.17610 5.34865 6.96842 -0.00002 0.00010 -2.77632 ( -0.08965 4.00000)
6.17610 8.91440 4.40925 0.00008 0.00000 -2.76541 ( -0.08966 4.00000)
6.17610 7.13155 9.46415 0.00000 0.00012 -2.76558 ( -0.08966 4.00000)
7.72012 8.02298 1.91352 -0.00009 0.00005 -2.77621 ( -0.08965 4.00000)
7.72012 8.02298 6.96842 -0.00001 0.00005 -2.77624 ( -0.08965 4.00000)
10.80818 0.89143 4.40925 0.00003 -0.00007 -2.76554 ( -0.08966 4.00000)
10.80818 4.45722 9.46415 0.00001 0.00005 -2.76555 ( -0.08966 4.00000)
9.26415 0.00000 1.91352 0.00004 0.00015 -2.77622 ( -0.08965 4.00000)
9.26415 10.69730 6.96842 -0.00001 0.00005 -2.77621 ( -0.08965 4.00000)
9.26415 3.56575 4.40925 0.00006 -0.00008 -2.76540 ( -0.08966 4.00000)
9.26415 1.78290 9.46415 -0.00001 0.00008 -2.76545 ( -0.08966 4.00000)
10.80818 2.67433 1.91352 0.00011 0.00018 -2.77633 ( -0.08965 4.00000)
10.80818 2.67433 6.96842 0.00007 0.00012 -2.77629 ( -0.08965 4.00000)
10.80818 6.24008 4.40925 0.00000 -0.00010 -2.76548 ( -0.08966 4.00000)
10.80818 9.80587 9.46415 -0.00003 0.00000 -2.76557 ( -0.08966 4.00000)
9.26415 5.34865 1.91352 0.00004 0.00018 -2.77633 ( -0.08965 4.00000)
9.26415 5.34865 6.96842 -0.00006 0.00008 -2.77629 ( -0.08965 4.00000)
9.26415 8.91440 4.40925 0.00011 0.00002 -2.76554 ( -0.08966 4.00000)
9.26415 7.13155 9.46415 0.00006 0.00005 -2.76544 ( -0.08966 4.00000)
10.80818 8.02298 1.91352 -0.00002 0.00014 -2.77637 ( -0.08965 4.00000)
10.80818 8.02298 6.96842 -0.00006 0.00011 -2.77639 ( -0.08965 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00097 0.00548 0.10064
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.008517 0.000029 -0.000016
0.000025 7.004613 -0.000093
-0.000018 -0.000071 7.324773
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.008517 0.000029 -0.000016
0.000025 7.004613 -0.000093
-0.000018 -0.000071 7.324773
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00122 0.00069 0.00066 0.00021 -0.00024 48.57087
y -0.00262 0.00145 0.00091 0.00051 48.56514 -0.00000
z 43.49838 43.49677 -81.45081 -0.00077 -0.00258 -0.00053
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00001 0.00001 0.00001 0.00000 -0.00000 0.58254
y -0.00003 0.00002 0.00001 0.00001 0.58247 -0.00000
z 0.52170 0.52168 -0.97689 -0.00001 -0.00003 -0.00001
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 2.67808 -0.00000 0.00001
2 0.00002 2.67788 -0.00007
3 0.00003 -0.00007 2.67135
ion 2
1 2.67810 -0.00001 -0.00003
2 -0.00001 2.67792 0.00007
3 -0.00003 -0.00003 2.67125
ion 3
1 2.66944 0.00003 0.00001
2 0.00000 2.66921 0.00004
3 -0.00000 -0.00004 2.87200
ion 4
1 2.66943 0.00001 0.00004
2 -0.00001 2.66929 0.00004
3 0.00000 0.00003 2.87201
ion 5
1 2.67808 0.00002 0.00004
2 0.00002 2.67787 -0.00005
3 0.00001 -0.00012 2.67131
ion 6
1 2.67812 -0.00000 -0.00003
2 0.00001 2.67785 -0.00005
3 -0.00001 -0.00009 2.67123
ion 7
1 2.66945 0.00002 -0.00002
2 0.00003 2.66925 -0.00008
3 0.00002 -0.00008 2.87193
ion 8
1 2.66944 0.00001 -0.00001
2 0.00000 2.66924 -0.00006
3 -0.00004 -0.00004 2.87207
ion 9
1 2.67812 -0.00001 0.00001
2 -0.00001 2.67788 -0.00010
3 -0.00001 0.00000 2.67127
ion 10
1 2.67815 0.00002 -0.00004
2 -0.00000 2.67790 -0.00002
3 -0.00002 -0.00001 2.67126
ion 11
1 2.66944 0.00001 0.00001
2 0.00005 2.66922 -0.00007
3 0.00004 -0.00008 2.87191
ion 12
1 2.66941 0.00001 0.00000
2 -0.00000 2.66928 -0.00003
3 -0.00001 0.00004 2.87204
ion 13
1 2.67808 0.00000 0.00001
2 -0.00000 2.67789 -0.00005
3 0.00003 -0.00003 2.67137
ion 14
1 2.67809 0.00000 -0.00004
2 0.00003 2.67790 0.00005
3 0.00007 -0.00002 2.67127
ion 15
1 2.66942 -0.00002 -0.00001
2 -0.00002 2.66918 -0.00002
3 0.00003 0.00000 2.87198
ion 16
1 2.66946 -0.00001 0.00002
2 0.00001 2.66924 -0.00001
3 -0.00004 0.00004 2.87215
ion 17
1 2.67808 -0.00001 0.00004
2 -0.00002 2.67787 -0.00003
3 -0.00003 -0.00008 2.67135
ion 18
1 2.67810 0.00000 -0.00001
2 0.00002 2.67791 0.00002
3 -0.00002 -0.00005 2.67127
ion 19
1 2.66945 0.00003 -0.00002
2 -0.00002 2.66925 0.00002
3 -0.00007 -0.00001 2.87208
ion 20
1 2.66949 0.00001 0.00002
2 -0.00005 2.66923 0.00001
3 0.00002 -0.00005 2.87210
ion 21
1 2.67808 0.00007 0.00002
2 -0.00001 2.67786 -0.00003
3 -0.00002 -0.00014 2.67129
ion 22
1 2.67814 -0.00002 -0.00001
2 0.00002 2.67789 -0.00002
3 -0.00005 -0.00003 2.67125
ion 23
1 2.66942 0.00004 0.00000
2 0.00001 2.66924 -0.00006
3 0.00004 -0.00006 2.87199
ion 24
1 2.66944 0.00002 -0.00001
2 0.00001 2.66926 -0.00005
3 0.00001 -0.00004 2.87196
ion 25
1 2.67808 -0.00004 0.00000
2 0.00000 2.67785 -0.00007
3 -0.00004 -0.00006 2.67130
ion 26
1 2.67813 0.00002 -0.00002
2 -0.00001 2.67791 -0.00003
3 0.00000 -0.00002 2.67127
ion 27
1 2.66939 0.00006 0.00002
2 0.00002 2.66921 -0.00005
3 0.00002 -0.00000 2.87195
ion 28
1 2.66944 -0.00003 -0.00003
2 0.00004 2.66925 -0.00002
3 0.00003 -0.00003 2.87203
ion 29
1 2.67807 -0.00001 -0.00000
2 -0.00004 2.67794 -0.00004
3 0.00001 0.00003 2.67137
ion 30
1 2.67805 0.00000 -0.00002
2 -0.00001 2.67791 0.00000
3 -0.00002 0.00007 2.67123
ion 31
1 2.66939 -0.00000 -0.00001
2 0.00002 2.66920 0.00001
3 -0.00001 0.00003 2.87203
ion 32
1 2.66942 0.00002 -0.00000
2 0.00002 2.66923 -0.00000
3 -0.00003 0.00007 2.87205
ion 33
1 2.67807 0.00002 0.00001
2 0.00001 2.67787 -0.00006
3 0.00001 -0.00008 2.67138
ion 34
1 2.67806 0.00002 -0.00001
2 0.00002 2.67791 0.00005
3 -0.00002 -0.00005 2.67127
ion 35
1 2.66946 0.00001 0.00001
2 0.00001 2.66923 0.00002
3 0.00002 -0.00003 2.87200
ion 36
1 2.66940 0.00004 0.00003
2 0.00002 2.66928 -0.00001
3 -0.00003 0.00006 2.87206
ion 37
1 2.67807 0.00000 0.00001
2 0.00002 2.67786 -0.00005
3 -0.00004 -0.00013 2.67131
ion 38
1 2.67815 -0.00000 -0.00006
2 -0.00000 2.67784 0.00000
3 0.00001 -0.00011 2.67128
ion 39
1 2.66946 -0.00003 0.00000
2 0.00001 2.66926 -0.00008
3 -0.00001 -0.00007 2.87197
ion 40
1 2.66942 -0.00001 0.00001
2 0.00004 2.66926 -0.00004
3 -0.00003 -0.00000 2.87209
ion 41
1 2.67807 -0.00004 0.00002
2 0.00004 2.67788 -0.00011
3 0.00000 -0.00000 2.67126
ion 42
1 2.67811 -0.00001 0.00001
2 0.00002 2.67789 -0.00004
3 0.00000 0.00003 2.67123
ion 43
1 2.66940 0.00002 -0.00001
2 0.00001 2.66917 -0.00009
3 0.00001 -0.00009 2.87193
ion 44
1 2.66940 0.00002 -0.00001
2 -0.00002 2.66931 -0.00000
3 -0.00003 0.00001 2.87198
ion 45
1 2.67806 -0.00001 0.00002
2 0.00000 2.67788 -0.00003
3 -0.00001 -0.00003 2.67142
ion 46
1 2.67809 0.00002 -0.00001
2 0.00004 2.67788 0.00005
3 0.00001 0.00002 2.67122
ion 47
1 2.66940 0.00000 -0.00001
2 0.00001 2.66919 -0.00001
3 -0.00003 -0.00002 2.87199
ion 48
1 2.66944 0.00002 0.00000
2 0.00003 2.66922 -0.00001
3 -0.00004 0.00000 2.87210
ion 49
1 2.67808 -0.00001 -0.00002
2 0.00001 2.67786 0.00001
3 -0.00001 -0.00011 2.67135
ion 50
1 2.67808 -0.00001 -0.00003
2 0.00004 2.67791 0.00007
3 0.00001 -0.00006 2.67128
ion 51
1 2.66945 0.00008 -0.00004
2 -0.00002 2.66918 0.00005
3 -0.00002 0.00001 2.87204
ion 52
1 2.66945 -0.00001 0.00000
2 0.00001 2.66921 -0.00001
3 0.00000 0.00000 2.87206
ion 53
1 2.67804 0.00001 0.00003
2 0.00003 2.67789 -0.00003
3 -0.00002 -0.00011 2.67129
ion 54
1 2.67813 -0.00002 0.00000
2 -0.00002 2.67786 -0.00008
3 -0.00005 -0.00005 2.67123
ion 55
1 2.66940 -0.00001 0.00001
2 0.00004 2.66925 -0.00005
3 -0.00001 -0.00003 2.87196
ion 56
1 2.66943 0.00002 0.00002
2 0.00002 2.66925 -0.00008
3 0.00005 0.00004 2.87200
ion 57
1 2.67807 -0.00001 0.00001
2 0.00007 2.67788 0.00000
3 -0.00002 -0.00008 2.67128
ion 58
1 2.67812 0.00001 -0.00003
2 0.00001 2.67788 -0.00006
3 -0.00003 0.00000 2.67124
ion 59
1 2.66941 0.00004 -0.00002
2 0.00002 2.66924 -0.00010
3 0.00002 -0.00001 2.87196
ion 60
1 2.66943 0.00001 0.00000
2 -0.00001 2.66924 -0.00005
3 -0.00002 -0.00002 2.87205
ion 61
1 2.67807 0.00003 0.00002
2 -0.00005 2.67786 -0.00002
3 0.00001 -0.00004 2.67137
ion 62
1 2.67808 0.00001 -0.00004
2 -0.00004 2.67792 0.00004
3 -0.00001 0.00005 2.67128
ion 63
1 2.66940 0.00001 0.00001
2 0.00004 2.66919 0.00001
3 -0.00004 0.00001 2.87199
ion 64
1 2.66942 0.00000 -0.00004
2 0.00004 2.66922 -0.00006
3 -0.00010 0.00001 2.87203
ion 65
1 -2.69269 0.00011 -0.00002
2 -0.00003 -2.69246 0.00005
3 -0.00000 0.00005 -2.76624
ion 66
1 -2.69283 0.00001 0.00001
2 -0.00006 -2.69252 0.00002
3 -0.00000 0.00003 -2.76624
ion 67
1 -2.65491 -0.00006 0.00001
2 -0.00002 -2.65447 -0.00002
3 -0.00009 -0.00000 -2.77705
ion 68
1 -2.65478 -0.00001 -0.00000
2 0.00001 -2.65472 0.00001
3 0.00002 0.00011 -2.77714
ion 69
1 -2.69276 -0.00003 -0.00002
2 0.00002 -2.69261 -0.00002
3 0.00009 -0.00017 -2.76615
ion 70
1 -2.69278 -0.00003 -0.00002
2 -0.00006 -2.69245 0.00003
3 -0.00009 0.00001 -2.76626
ion 71
1 -2.65486 -0.00005 0.00004
2 -0.00006 -2.65454 0.00004
3 -0.00003 0.00003 -2.77709
ion 72
1 -2.65470 0.00000 -0.00005
2 -0.00002 -2.65475 0.00009
3 0.00001 0.00002 -2.77694
ion 73
1 -2.69270 -0.00001 0.00001
2 -0.00006 -2.69245 0.00016
3 -0.00003 0.00010 -2.76623
ion 74
1 -2.69270 -0.00002 -0.00000
2 0.00005 -2.69250 0.00001
3 0.00005 0.00009 -2.76624
ion 75
1 -2.65486 -0.00002 0.00001
2 -0.00001 -2.65459 -0.00003
3 0.00007 0.00006 -2.77695
ion 76
1 -2.65467 0.00001 0.00003
2 0.00000 -2.65457 0.00008
3 0.00001 0.00011 -2.77700
ion 77
1 -2.69263 -0.00008 0.00003
2 -0.00006 -2.69255 0.00004
3 0.00006 -0.00003 -2.76626
ion 78
1 -2.69272 0.00006 0.00005
2 0.00005 -2.69255 0.00004
3 0.00005 0.00006 -2.76635
ion 79
1 -2.65480 -0.00004 0.00009
2 -0.00003 -2.65455 0.00005
3 -0.00004 0.00005 -2.77699
ion 80
1 -2.65468 0.00001 -0.00003
2 -0.00001 -2.65458 0.00016
3 -0.00004 0.00007 -2.77694
ion 81
1 -2.69267 -0.00002 0.00000
2 -0.00005 -2.69256 -0.00001
3 0.00004 -0.00005 -2.76628
ion 82
1 -2.69275 -0.00001 0.00000
2 -0.00006 -2.69252 -0.00000
3 0.00002 -0.00001 -2.76638
ion 83
1 -2.65496 -0.00002 -0.00001
2 -0.00002 -2.65451 -0.00002
3 -0.00003 0.00001 -2.77696
ion 84
1 -2.65474 -0.00000 0.00003
2 0.00001 -2.65467 0.00006
3 -0.00002 0.00005 -2.77704
ion 85
1 -2.69273 0.00000 0.00002
2 0.00004 -2.69251 0.00001
3 0.00006 -0.00008 -2.76627
ion 86
1 -2.69280 -0.00001 -0.00003
2 -0.00002 -2.69247 -0.00001
3 -0.00009 -0.00001 -2.76621
ion 87
1 -2.65486 0.00006 -0.00003
2 -0.00008 -2.65463 -0.00009
3 0.00009 0.00007 -2.77715
ion 88
1 -2.65470 -0.00001 -0.00002
2 0.00003 -2.65465 0.00003
3 -0.00008 -0.00002 -2.77705
ion 89
1 -2.69271 -0.00008 0.00003
2 -0.00002 -2.69257 0.00012
3 0.00005 -0.00016 -2.76635
ion 90
1 -2.69274 -0.00006 -0.00002
2 0.00007 -2.69251 -0.00002
3 -0.00001 -0.00005 -2.76624
ion 91
1 -2.65486 -0.00000 -0.00005
2 0.00001 -2.65460 -0.00000
3 0.00011 0.00024 -2.77709
ion 92
1 -2.65468 0.00002 -0.00000
2 0.00004 -2.65464 0.00002
3 -0.00000 0.00003 -2.77708
ion 93
1 -2.69266 -0.00005 -0.00002
2 -0.00011 -2.69250 -0.00004
3 0.00012 0.00012 -2.76624
ion 94
1 -2.69274 -0.00004 0.00002
2 0.00005 -2.69254 0.00010
3 0.00002 0.00005 -2.76627
ion 95
1 -2.65476 -0.00004 0.00001
2 -0.00002 -2.65452 -0.00001
3 0.00005 0.00014 -2.77704
ion 96
1 -2.65472 0.00006 -0.00002
2 -0.00002 -2.65464 -0.00002
3 0.00002 0.00012 -2.77714
ion 97
1 -2.69268 0.00004 0.00003
2 0.00006 -2.69245 0.00005
3 0.00007 -0.00001 -2.76612
ion 98
1 -2.69281 0.00005 -0.00001
2 -0.00002 -2.69244 0.00007
3 0.00002 0.00004 -2.76627
ion 99
1 -2.65491 -0.00005 0.00005
2 0.00004 -2.65454 0.00000
3 0.00004 -0.00000 -2.77688
ion 100
1 -2.65473 0.00005 0.00006
2 0.00000 -2.65467 0.00004
3 -0.00001 0.00018 -2.77698
ion 101
1 -2.69275 -0.00000 -0.00002
2 0.00002 -2.69257 0.00006
3 -0.00001 -0.00017 -2.76623
ion 102
1 -2.69278 0.00003 0.00002
2 0.00001 -2.69249 -0.00000
3 -0.00010 0.00001 -2.76623
ion 103
1 -2.65485 -0.00004 0.00006
2 -0.00012 -2.65457 0.00002
3 -0.00001 0.00005 -2.77704
ion 104
1 -2.65477 0.00001 -0.00003
2 0.00013 -2.65471 0.00001
3 0.00000 0.00009 -2.77694
ion 105
1 -2.69274 0.00010 -0.00003
2 -0.00002 -2.69242 -0.00003
3 -0.00001 0.00005 -2.76626
ion 106
1 -2.69278 -0.00005 -0.00004
2 0.00006 -2.69257 0.00004
3 -0.00002 0.00002 -2.76626
ion 107
1 -2.65488 -0.00003 0.00000
2 -0.00008 -2.65451 -0.00008
3 0.00002 0.00005 -2.77711
ion 108
1 -2.65474 -0.00002 -0.00001
2 0.00001 -2.65466 0.00009
3 -0.00003 0.00006 -2.77710
ion 109
1 -2.69270 -0.00007 -0.00006
2 0.00004 -2.69256 0.00008
3 0.00007 -0.00004 -2.76619
ion 110
1 -2.69271 -0.00002 0.00003
2 -0.00006 -2.69251 -0.00003
3 -0.00001 0.00007 -2.76637
ion 111
1 -2.65480 -0.00005 0.00003
2 -0.00003 -2.65457 0.00007
3 -0.00009 0.00001 -2.77699
ion 112
1 -2.65473 -0.00002 -0.00002
2 -0.00002 -2.65465 0.00009
3 -0.00001 0.00000 -2.77702
ion 113
1 -2.69274 -0.00006 0.00009
2 -0.00007 -2.69248 0.00004
3 0.00002 -0.00011 -2.76632
ion 114
1 -2.69284 0.00006 -0.00002
2 -0.00007 -2.69248 0.00002
3 0.00000 0.00000 -2.76633
ion 115
1 -2.65494 0.00002 -0.00003
2 0.00000 -2.65455 -0.00006
3 0.00003 0.00011 -2.77700
ion 116
1 -2.65475 0.00002 0.00003
2 -0.00002 -2.65470 0.00011
3 -0.00002 0.00001 -2.77700
ion 117
1 -2.69267 -0.00001 -0.00001
2 -0.00001 -2.69250 0.00002
3 0.00005 -0.00012 -2.76619
ion 118
1 -2.69283 -0.00003 -0.00002
2 -0.00003 -2.69245 0.00007
3 -0.00002 0.00004 -2.76624
ion 119
1 -2.65484 -0.00008 -0.00001
2 -0.00004 -2.65446 -0.00003
3 0.00010 0.00014 -2.77711
ion 120
1 -2.65470 -0.00001 -0.00001
2 0.00012 -2.65471 -0.00001
3 0.00006 0.00008 -2.77708
ion 121
1 -2.69266 0.00001 0.00006
2 0.00003 -2.69255 0.00001
3 -0.00000 -0.00015 -2.76626
ion 122
1 -2.69276 -0.00002 -0.00003
2 0.00006 -2.69260 0.00006
3 -0.00003 -0.00004 -2.76636
ion 123
1 -2.65483 -0.00001 0.00002
2 -0.00015 -2.65456 -0.00006
3 0.00003 0.00014 -2.77712
ion 124
1 -2.65468 0.00002 -0.00002
2 -0.00003 -2.65460 0.00005
3 -0.00007 0.00003 -2.77708
ion 125
1 -2.69266 0.00001 0.00000
2 -0.00002 -2.69251 0.00000
3 0.00010 -0.00002 -2.76632
ion 126
1 -2.69274 -0.00001 0.00001
2 0.00001 -2.69261 -0.00007
3 0.00005 0.00000 -2.76623
ion 127
1 -2.65480 0.00003 0.00001
2 -0.00001 -2.65461 0.00001
3 -0.00003 0.00010 -2.77716
ion 128
1 -2.65470 0.00001 -0.00001
2 0.00000 -2.65457 0.00000
3 -0.00007 0.00007 -2.77718
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 9976.2052: real time 9994.0305
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): 10019.678
User time (sec): 9902.644
System time (sec): 117.034
Elapsed time (sec): 10037.958
Maximum memory used (kb): 11815420.
Average memory used (kb): N/A
Minor page faults: 24837001
Major page faults: 0
Voluntary context switches: 188002
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