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ufo/test/raman-extract/0/292/-/OUTCAR
chn d4578c7991 fix
2024-12-24 17:47:02 +08:00

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vasp.6.4.0 14Feb23 (build May 21 2023 20:53:40) complex
executed on LinuxIFC date 2024.12.04 18:12:50
running 28 mpi-ranks, on 1 nodes
distrk: each k-point on 28 cores, 1 groups
distr: one band on NCORE= 1 cores, 28 groups
--------------------------------------------------------------------------------------------------------
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
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
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
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.083 0.250- 67 1.88 83 1.88 65 1.90 71 1.91 5 3.09 21 3.09 13 3.09 29 3.09
17 3.09 49 3.09 19 3.09 3 3.09 20 3.09 4 3.09 8 3.09 7 3.10
2 0.125 0.417 0.750- 76 1.88 92 1.88 66 1.90 72 1.91 6 3.09 14 3.09 22 3.09 30 3.09
18 3.09 50 3.09 12 3.09 28 3.09 27 3.09 11 3.09 7 3.09 8 3.10
3 0.000 0.001 1.000- 70 1.86 67 1.90 74 1.90 122 1.90 15 3.09 63 3.09 55 3.09 7 3.09
19 3.09 51 3.09 49 3.09 1 3.09 58 3.09 10 3.09 6 3.09 13 3.10
4 0.000 0.999 0.500- 77 1.86 68 1.90 65 1.90 113 1.90 8 3.09 56 3.09 16 3.09 64 3.09
20 3.09 52 3.09 58 3.09 10 3.09 1 3.09 49 3.09 13 3.09 6 3.10
5 0.000 0.333 0.250- 71 1.88 119 1.88 69 1.90 75 1.91 1 3.09 49 3.09 9 3.09 57 3.09
53 3.09 21 3.09 55 3.09 7 3.09 56 3.09 8 3.09 12 3.09 11 3.10
6 0.000 0.167 0.750- 72 1.88 120 1.88 70 1.90 68 1.91 2 3.09 10 3.09 50 3.09 58 3.09
54 3.09 22 3.09 56 3.09 8 3.09 7 3.09 55 3.09 3 3.09 4 3.10
7 0.125 0.251 1.000- 66 1.86 71 1.90 70 1.90 86 1.90 11 3.09 27 3.09 19 3.09 3 3.09
23 3.09 55 3.09 21 3.09 5 3.09 22 3.09 6 3.09 2 3.09 1 3.10
8 0.125 0.249 0.500- 65 1.86 72 1.90 69 1.90 85 1.90 4 3.09 20 3.09 12 3.09 28 3.09
24 3.09 56 3.09 22 3.09 6 3.09 5 3.09 21 3.09 1 3.09 2 3.10
9 0.125 0.583 0.250- 75 1.88 91 1.88 73 1.90 79 1.91 5 3.09 13 3.09 21 3.09 29 3.09
25 3.09 57 3.09 11 3.09 27 3.09 12 3.09 28 3.09 16 3.09 15 3.10
10 0.125 0.917 0.750- 68 1.88 84 1.88 74 1.90 80 1.91 6 3.09 14 3.09 22 3.09 30 3.09
26 3.09 58 3.09 4 3.09 20 3.09 19 3.09 3 3.09 15 3.09 16 3.10
11 0.000 0.501 1.000- 78 1.86 75 1.90 66 1.90 114 1.90 7 3.09 15 3.09 55 3.09 63 3.09
59 3.09 27 3.09 9 3.09 57 3.09 2 3.09 50 3.09 14 3.09 5 3.10
12 0.000 0.499 0.500- 69 1.86 76 1.90 73 1.90 121 1.90 8 3.09 16 3.09 56 3.09 64 3.09
60 3.09 28 3.09 50 3.09 2 3.09 9 3.09 57 3.09 5 3.09 14 3.10
13 0.000 0.833 0.250- 79 1.88 127 1.88 77 1.90 67 1.91 9 3.09 57 3.09 49 3.09 1 3.09
29 3.09 61 3.09 15 3.09 63 3.09 16 3.09 64 3.09 4 3.09 3 3.10
14 0.000 0.667 0.750- 80 1.88 128 1.88 78 1.90 76 1.91 2 3.09 10 3.09 50 3.09 58 3.09
30 3.09 62 3.09 16 3.09 64 3.09 63 3.09 15 3.09 11 3.09 12 3.10
15 0.125 0.751 1.000- 74 1.86 79 1.90 78 1.90 94 1.90 3 3.09 19 3.09 11 3.09 27 3.09
31 3.09 63 3.09 13 3.09 29 3.09 14 3.09 30 3.09 10 3.09 9 3.10
16 0.125 0.749 0.500- 73 1.86 80 1.90 77 1.90 93 1.90 12 3.09 28 3.09 20 3.09 4 3.09
32 3.09 64 3.09 14 3.09 30 3.09 29 3.09 13 3.09 9 3.09 10 3.10
17 0.375 0.083 0.250- 83 1.88 99 1.88 81 1.90 87 1.91 21 3.09 37 3.09 29 3.09 45 3.09
1 3.09 33 3.09 19 3.09 35 3.09 20 3.09 36 3.09 24 3.09 23 3.10
18 0.375 0.417 0.750- 92 1.88 108 1.88 82 1.90 88 1.91 22 3.09 30 3.09 38 3.09 46 3.09
2 3.09 34 3.09 44 3.09 28 3.09 27 3.09 43 3.09 23 3.09 24 3.10
19 0.250 0.001 1.000- 86 1.86 83 1.90 74 1.90 90 1.90 15 3.09 31 3.09 23 3.09 7 3.09
3 3.09 35 3.09 17 3.09 1 3.09 10 3.09 26 3.09 22 3.09 29 3.10
20 0.250 0.999 0.500- 93 1.86 84 1.90 65 1.90 81 1.90 8 3.09 24 3.09 16 3.09 32 3.09
4 3.09 36 3.09 10 3.09 26 3.09 1 3.09 17 3.09 29 3.09 22 3.10
21 0.250 0.333 0.250- 71 1.88 87 1.88 85 1.90 91 1.91 1 3.09 17 3.09 9 3.09 25 3.09
5 3.09 37 3.09 7 3.09 23 3.09 8 3.09 24 3.09 28 3.09 27 3.10
22 0.250 0.167 0.750- 72 1.88 88 1.88 86 1.90 84 1.91 2 3.09 10 3.09 18 3.09 26 3.09
6 3.09 38 3.09 8 3.09 24 3.09 23 3.09 7 3.09 19 3.09 20 3.10
23 0.375 0.251 1.000- 82 1.86 87 1.90 86 1.90 102 1.90 27 3.09 43 3.09 35 3.09 19 3.09
39 3.09 7 3.09 21 3.09 37 3.09 22 3.09 38 3.09 18 3.09 17 3.10
24 0.375 0.249 0.500- 81 1.86 88 1.90 85 1.90 101 1.90 20 3.09 36 3.09 28 3.09 44 3.09
40 3.09 8 3.09 22 3.09 38 3.09 37 3.09 21 3.09 17 3.09 18 3.10
25 0.375 0.583 0.250- 91 1.88 107 1.88 89 1.90 95 1.91 21 3.09 29 3.09 37 3.09 45 3.09
41 3.09 9 3.09 43 3.09 27 3.09 44 3.09 28 3.09 32 3.09 31 3.10
26 0.375 0.917 0.750- 84 1.88 100 1.88 90 1.90 96 1.91 22 3.09 30 3.09 38 3.09 46 3.09
42 3.09 10 3.09 36 3.09 20 3.09 19 3.09 35 3.09 31 3.09 32 3.10
27 0.250 0.501 1.000- 94 1.86 91 1.90 66 1.90 82 1.90 7 3.09 15 3.09 23 3.09 31 3.09
11 3.09 43 3.09 9 3.09 25 3.09 2 3.09 18 3.09 30 3.09 21 3.10
28 0.250 0.499 0.500- 85 1.86 92 1.90 89 1.90 73 1.90 8 3.09 16 3.09 24 3.09 32 3.09
12 3.09 44 3.09 18 3.09 2 3.09 9 3.09 25 3.09 21 3.09 30 3.10
29 0.250 0.833 0.250- 79 1.88 95 1.88 93 1.90 83 1.91 9 3.09 25 3.09 17 3.09 1 3.09
13 3.09 45 3.09 31 3.09 15 3.09 32 3.09 16 3.09 20 3.09 19 3.10
30 0.250 0.667 0.750- 80 1.88 96 1.88 94 1.90 92 1.91 2 3.09 10 3.09 18 3.09 26 3.09
14 3.09 46 3.09 32 3.09 16 3.09 15 3.09 31 3.09 27 3.09 28 3.10
31 0.375 0.751 1.000- 90 1.86 95 1.90 94 1.90 110 1.90 19 3.09 35 3.09 27 3.09 43 3.09
15 3.09 47 3.09 45 3.09 29 3.09 46 3.09 30 3.09 26 3.09 25 3.10
32 0.375 0.749 0.500- 89 1.86 96 1.90 93 1.90 109 1.90 28 3.09 44 3.09 36 3.09 20 3.09
16 3.09 48 3.09 46 3.09 30 3.09 29 3.09 45 3.09 25 3.09 26 3.10
33 0.625 0.083 0.250- 99 1.88 115 1.88 97 1.90 103 1.91 37 3.09 53 3.09 45 3.09 61 3.09
17 3.09 49 3.09 35 3.09 51 3.09 36 3.09 52 3.09 40 3.09 39 3.10
34 0.625 0.417 0.750- 108 1.88 124 1.88 98 1.90 104 1.91 38 3.09 46 3.09 54 3.09 62 3.09
18 3.09 50 3.09 60 3.09 44 3.09 43 3.09 59 3.09 39 3.09 40 3.10
35 0.500 0.001 1.000- 102 1.86 99 1.90 90 1.90 106 1.90 31 3.09 47 3.09 39 3.09 23 3.09
19 3.09 51 3.09 33 3.09 17 3.09 26 3.09 42 3.09 38 3.09 45 3.10
36 0.500 0.999 0.500- 109 1.86 100 1.90 81 1.90 97 1.90 24 3.09 40 3.09 32 3.09 48 3.09
20 3.09 52 3.09 26 3.09 42 3.09 17 3.09 33 3.09 45 3.09 38 3.10
37 0.500 0.333 0.250- 87 1.88 103 1.88 101 1.90 107 1.91 17 3.09 33 3.09 25 3.09 41 3.09
21 3.09 53 3.09 23 3.09 39 3.09 24 3.09 40 3.09 44 3.09 43 3.10
38 0.500 0.167 0.750- 88 1.88 104 1.88 102 1.90 100 1.91 18 3.09 26 3.09 34 3.09 42 3.09
22 3.09 54 3.09 24 3.09 40 3.09 39 3.09 23 3.09 35 3.09 36 3.10
39 0.625 0.251 1.000- 98 1.86 103 1.90 102 1.90 118 1.90 43 3.09 59 3.09 51 3.09 35 3.09
55 3.09 23 3.09 37 3.09 53 3.09 38 3.09 54 3.09 34 3.09 33 3.10
40 0.625 0.249 0.500- 97 1.86 104 1.90 101 1.90 117 1.90 36 3.09 52 3.09 44 3.09 60 3.09
56 3.09 24 3.09 38 3.09 54 3.09 53 3.09 37 3.09 33 3.09 34 3.10
41 0.625 0.583 0.250- 107 1.88 123 1.88 105 1.90 111 1.91 37 3.09 45 3.09 53 3.09 61 3.09
57 3.09 25 3.09 59 3.09 43 3.09 60 3.09 44 3.09 48 3.09 47 3.10
42 0.625 0.917 0.750- 100 1.88 116 1.88 106 1.90 112 1.91 38 3.09 46 3.09 54 3.09 62 3.09
58 3.09 26 3.09 52 3.09 36 3.09 35 3.09 51 3.09 47 3.09 48 3.10
43 0.500 0.501 1.000- 110 1.86 107 1.90 82 1.90 98 1.90 23 3.09 31 3.09 39 3.09 47 3.09
27 3.09 59 3.09 25 3.09 41 3.09 18 3.09 34 3.09 46 3.09 37 3.10
44 0.500 0.499 0.500- 101 1.86 108 1.90 105 1.90 89 1.90 24 3.09 32 3.09 40 3.09 48 3.09
28 3.09 60 3.09 34 3.09 18 3.09 25 3.09 41 3.09 37 3.09 46 3.10
45 0.500 0.833 0.250- 95 1.88 111 1.88 109 1.90 99 1.91 25 3.09 41 3.09 33 3.09 17 3.09
29 3.09 61 3.09 47 3.09 31 3.09 48 3.09 32 3.09 36 3.09 35 3.10
46 0.500 0.667 0.750- 96 1.88 112 1.88 110 1.90 108 1.91 18 3.09 26 3.09 34 3.09 42 3.09
30 3.09 62 3.09 48 3.09 32 3.09 31 3.09 47 3.09 43 3.09 44 3.10
47 0.625 0.751 1.000- 106 1.86 111 1.90 110 1.90 126 1.90 35 3.09 51 3.09 43 3.09 59 3.09
31 3.09 63 3.09 61 3.09 45 3.09 62 3.09 46 3.09 42 3.09 41 3.10
48 0.625 0.749 0.500- 105 1.86 112 1.90 109 1.90 125 1.90 44 3.09 60 3.09 52 3.09 36 3.09
32 3.09 64 3.09 62 3.09 46 3.09 45 3.09 61 3.09 41 3.09 42 3.10
49 0.875 0.083 0.250- 67 1.88 115 1.88 113 1.90 119 1.91 5 3.09 53 3.09 13 3.09 61 3.09
1 3.09 33 3.09 3 3.09 51 3.09 4 3.09 52 3.09 56 3.09 55 3.10
50 0.875 0.417 0.750- 76 1.88 124 1.88 114 1.90 120 1.91 6 3.09 14 3.09 54 3.09 62 3.09
2 3.09 34 3.09 60 3.09 12 3.09 11 3.09 59 3.09 55 3.09 56 3.10
51 0.750 0.001 1.000- 118 1.86 115 1.90 106 1.90 122 1.90 47 3.09 63 3.09 55 3.09 39 3.09
3 3.09 35 3.09 33 3.09 49 3.09 58 3.09 42 3.09 54 3.09 61 3.10
52 0.750 0.999 0.500- 125 1.86 116 1.90 97 1.90 113 1.90 40 3.09 56 3.09 48 3.09 64 3.09
4 3.09 36 3.09 58 3.09 42 3.09 49 3.09 33 3.09 61 3.09 54 3.10
53 0.750 0.333 0.250- 103 1.88 119 1.88 117 1.90 123 1.91 33 3.09 49 3.09 41 3.09 57 3.09
37 3.09 5 3.09 55 3.09 39 3.09 56 3.09 40 3.09 60 3.09 59 3.10
54 0.750 0.167 0.750- 104 1.88 120 1.88 118 1.90 116 1.91 34 3.09 42 3.09 50 3.09 58 3.09
38 3.09 6 3.09 56 3.09 40 3.09 39 3.09 55 3.09 51 3.09 52 3.10
55 0.875 0.251 1.000- 114 1.86 119 1.90 118 1.90 70 1.90 11 3.09 59 3.09 51 3.09 3 3.09
7 3.09 39 3.09 53 3.09 5 3.09 54 3.09 6 3.09 50 3.09 49 3.10
56 0.875 0.249 0.500- 113 1.86 120 1.90 117 1.90 69 1.90 4 3.09 52 3.09 12 3.09 60 3.09
8 3.09 40 3.09 54 3.09 6 3.09 5 3.09 53 3.09 49 3.09 50 3.10
57 0.875 0.583 0.250- 75 1.88 123 1.88 121 1.90 127 1.91 5 3.09 13 3.09 53 3.09 61 3.09
9 3.09 41 3.09 59 3.09 11 3.09 60 3.09 12 3.09 64 3.09 63 3.10
58 0.875 0.917 0.750- 68 1.88 116 1.88 122 1.90 128 1.91 6 3.09 14 3.09 54 3.09 62 3.09
10 3.09 42 3.09 4 3.09 52 3.09 51 3.09 3 3.09 63 3.09 64 3.10
59 0.750 0.501 1.000- 126 1.86 123 1.90 98 1.90 114 1.90 39 3.09 47 3.09 55 3.09 63 3.09
43 3.09 11 3.09 57 3.09 41 3.09 50 3.09 34 3.09 62 3.09 53 3.10
60 0.750 0.499 0.500- 117 1.86 124 1.90 121 1.90 105 1.90 40 3.09 48 3.09 56 3.09 64 3.09
44 3.09 12 3.09 34 3.09 50 3.09 57 3.09 41 3.09 53 3.09 62 3.10
61 0.750 0.833 0.250- 111 1.88 127 1.88 125 1.90 115 1.91 41 3.09 57 3.09 49 3.09 33 3.09
13 3.09 45 3.09 47 3.09 63 3.09 48 3.09 64 3.09 52 3.09 51 3.10
62 0.750 0.667 0.750- 112 1.88 128 1.88 126 1.90 124 1.91 34 3.09 42 3.09 50 3.09 58 3.09
14 3.09 46 3.09 48 3.09 64 3.09 63 3.09 47 3.09 59 3.09 60 3.10
63 0.875 0.751 1.000- 122 1.86 127 1.90 126 1.90 78 1.90 3 3.09 51 3.09 11 3.09 59 3.09
15 3.09 47 3.09 13 3.09 61 3.09 14 3.09 62 3.09 58 3.09 57 3.10
64 0.875 0.749 0.500- 121 1.86 128 1.90 125 1.90 77 1.90 12 3.09 60 3.09 52 3.09 4 3.09
16 3.09 48 3.09 14 3.09 62 3.09 61 3.09 13 3.09 57 3.09 58 3.10
65 0.125 0.085 0.438- 8 1.86 1 1.90 4 1.90 20 1.90
66 0.125 0.415 0.938- 7 1.86 2 1.90 11 1.90 27 1.90
67 0.000 0.002 0.187- 1 1.88 49 1.88 3 1.90 13 1.91
68 0.000 0.998 0.687- 10 1.88 58 1.88 4 1.90 6 1.91
69 0.000 0.335 0.438- 12 1.86 5 1.90 8 1.90 56 1.90
70 0.000 0.165 0.938- 3 1.86 6 1.90 7 1.90 55 1.90
71 0.125 0.252 0.187- 5 1.88 21 1.88 7 1.90 1 1.91
72 0.125 0.248 0.687- 6 1.88 22 1.88 8 1.90 2 1.91
73 0.125 0.585 0.438- 16 1.86 9 1.90 12 1.90 28 1.90
74 0.125 0.915 0.938- 15 1.86 10 1.90 3 1.90 19 1.90
75 0.000 0.502 0.187- 9 1.88 57 1.88 11 1.90 5 1.91
76 0.000 0.498 0.687- 2 1.88 50 1.88 12 1.90 14 1.91
77 0.000 0.835 0.438- 4 1.86 13 1.90 16 1.90 64 1.90
78 0.000 0.665 0.938- 11 1.86 14 1.90 15 1.90 63 1.90
79 0.125 0.752 0.187- 13 1.88 29 1.88 15 1.90 9 1.91
80 0.125 0.748 0.687- 14 1.88 30 1.88 16 1.90 10 1.91
81 0.375 0.085 0.438- 24 1.86 17 1.90 20 1.90 36 1.90
82 0.375 0.415 0.938- 23 1.86 18 1.90 27 1.90 43 1.90
83 0.250 0.002 0.187- 1 1.88 17 1.88 19 1.90 29 1.91
84 0.250 0.998 0.687- 10 1.88 26 1.88 20 1.90 22 1.91
85 0.250 0.335 0.438- 28 1.86 21 1.90 24 1.90 8 1.90
86 0.250 0.165 0.938- 19 1.86 22 1.90 7 1.90 23 1.90
87 0.375 0.252 0.187- 21 1.88 37 1.88 23 1.90 17 1.91
88 0.375 0.248 0.687- 22 1.88 38 1.88 24 1.90 18 1.91
89 0.375 0.585 0.438- 32 1.86 25 1.90 28 1.90 44 1.90
90 0.375 0.915 0.938- 31 1.86 26 1.90 19 1.90 35 1.90
91 0.250 0.502 0.187- 9 1.88 25 1.88 27 1.90 21 1.91
92 0.250 0.498 0.687- 2 1.88 18 1.88 28 1.90 30 1.91
93 0.250 0.835 0.438- 20 1.86 29 1.90 16 1.90 32 1.90
94 0.250 0.665 0.938- 27 1.86 30 1.90 15 1.90 31 1.90
95 0.375 0.752 0.187- 29 1.88 45 1.88 31 1.90 25 1.91
96 0.375 0.748 0.687- 30 1.88 46 1.88 32 1.90 26 1.91
97 0.625 0.085 0.438- 40 1.86 33 1.90 36 1.90 52 1.90
98 0.625 0.415 0.938- 39 1.86 34 1.90 43 1.90 59 1.90
99 0.500 0.002 0.187- 17 1.88 33 1.88 35 1.90 45 1.91
100 0.500 0.998 0.687- 26 1.88 42 1.88 36 1.90 38 1.91
101 0.500 0.335 0.438- 44 1.86 37 1.90 40 1.90 24 1.90
102 0.500 0.165 0.938- 35 1.86 38 1.90 23 1.90 39 1.90
103 0.625 0.252 0.187- 37 1.88 53 1.88 39 1.90 33 1.91
104 0.625 0.248 0.687- 38 1.88 54 1.88 40 1.90 34 1.91
105 0.625 0.585 0.438- 48 1.86 41 1.90 44 1.90 60 1.90
106 0.625 0.915 0.938- 47 1.86 42 1.90 35 1.90 51 1.90
107 0.500 0.502 0.187- 25 1.88 41 1.88 43 1.90 37 1.91
108 0.500 0.498 0.687- 18 1.88 34 1.88 44 1.90 46 1.91
109 0.500 0.835 0.438- 36 1.86 45 1.90 32 1.90 48 1.90
110 0.500 0.665 0.938- 43 1.86 46 1.90 31 1.90 47 1.90
111 0.625 0.752 0.187- 45 1.88 61 1.88 47 1.90 41 1.91
112 0.625 0.748 0.687- 46 1.88 62 1.88 48 1.90 42 1.91
113 0.875 0.085 0.438- 56 1.86 49 1.90 52 1.90 4 1.90
114 0.875 0.415 0.938- 55 1.86 50 1.90 11 1.90 59 1.90
115 0.750 0.002 0.187- 33 1.88 49 1.88 51 1.90 61 1.91
116 0.750 0.998 0.687- 42 1.88 58 1.88 52 1.90 54 1.91
117 0.750 0.335 0.438- 60 1.86 53 1.90 56 1.90 40 1.90
118 0.750 0.165 0.938- 51 1.86 54 1.90 39 1.90 55 1.90
119 0.875 0.252 0.187- 5 1.88 53 1.88 55 1.90 49 1.91
120 0.875 0.248 0.687- 6 1.88 54 1.88 56 1.90 50 1.91
121 0.875 0.585 0.438- 64 1.86 57 1.90 60 1.90 12 1.90
122 0.875 0.915 0.938- 63 1.86 58 1.90 3 1.90 51 1.90
123 0.750 0.502 0.187- 41 1.88 57 1.88 59 1.90 53 1.91
124 0.750 0.498 0.687- 34 1.88 50 1.88 60 1.90 62 1.91
125 0.750 0.835 0.438- 52 1.86 61 1.90 48 1.90 64 1.90
126 0.750 0.665 0.938- 59 1.86 62 1.90 47 1.90 63 1.90
127 0.875 0.752 0.187- 13 1.88 61 1.88 63 1.90 57 1.91
128 0.875 0.748 0.687- 14 1.88 62 1.88 64 1.90 58 1.91
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1335.8603
direct lattice vectors reciprocal lattice vectors
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
length of vectors
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
position of ions in fractional coordinates (direct lattice)
0.125000000 0.082637300 0.249898000
0.125000000 0.417363000 0.749898000
0.000000000 0.000663564 0.999841501
0.000000000 0.999336436 0.499842000
0.000000000 0.332637000 0.249898000
0.000000000 0.167363000 0.749898000
0.125000000 0.250664000 0.999841501
0.125000000 0.249336000 0.499842000
0.125000000 0.582637000 0.249898000
0.125000000 0.917363000 0.749898000
0.000000000 0.500664000 0.999841501
0.000000000 0.499336000 0.499842000
0.000000000 0.832637000 0.249898000
0.000000000 0.667363000 0.749898000
0.125000000 0.750664000 0.999841501
0.125000000 0.749336000 0.499842000
0.375000000 0.082637300 0.249898000
0.375000000 0.417363000 0.749898000
0.250000000 0.000663564 0.999841501
0.250000000 0.999336436 0.499842000
0.250000000 0.332637000 0.249898000
0.250000000 0.167363000 0.749898000
0.375000000 0.250664000 0.999841501
0.375000000 0.249336000 0.499842000
0.375000000 0.582637000 0.249898000
0.375000000 0.917363000 0.749898000
0.250000000 0.500664000 0.999841501
0.250000000 0.499336000 0.499842000
0.250000000 0.832637000 0.249898000
0.250000000 0.667363000 0.749898000
0.375000000 0.750664000 0.999841501
0.375000000 0.749336000 0.499842000
0.625000000 0.082637300 0.249898000
0.625000000 0.417363000 0.749898000
0.500000000 0.000663564 0.999841501
0.500000000 0.999336436 0.499842000
0.500000000 0.332637000 0.249898000
0.500000000 0.167363000 0.749898000
0.625000000 0.250664000 0.999841501
0.625000000 0.249336000 0.499842000
0.625000000 0.582637000 0.249898000
0.625000000 0.917363000 0.749898000
0.500000000 0.500664000 0.999841501
0.500000000 0.499336000 0.499842000
0.500000000 0.832637000 0.249898000
0.500000000 0.667363000 0.749898000
0.625000000 0.750664000 0.999841501
0.625000000 0.749336000 0.499842000
0.875000000 0.082637300 0.249898000
0.875000000 0.417363000 0.749898000
0.750000000 0.000663564 0.999841501
0.750000000 0.999336436 0.499842000
0.750000000 0.332637000 0.249898000
0.750000000 0.167363000 0.749898000
0.875000000 0.250664000 0.999841501
0.875000000 0.249336000 0.499842000
0.875000000 0.582637000 0.249898000
0.875000000 0.917363000 0.749898000
0.750000000 0.500664000 0.999841501
0.750000000 0.499336000 0.499842000
0.750000000 0.832637000 0.249898000
0.750000000 0.667363000 0.749898000
0.875000000 0.750664000 0.999841501
0.875000000 0.749336000 0.499842000
0.125000000 0.085203000 0.437957000
0.125000000 0.414797000 0.937957000
0.000000000 0.001518330 0.187311000
0.000000000 0.998481670 0.687311000
0.000000000 0.335203000 0.437957000
0.000000000 0.164797000 0.937957000
0.125000000 0.251518000 0.187311000
0.125000000 0.248482000 0.687311000
0.125000000 0.585203000 0.437957000
0.125000000 0.914797000 0.937957000
0.000000000 0.501518000 0.187311000
0.000000000 0.498482000 0.687311000
0.000000000 0.835203000 0.437957000
0.000000000 0.664797000 0.937957000
0.125000000 0.751518000 0.187311000
0.125000000 0.748482000 0.687311000
0.375000000 0.085203000 0.437957000
0.375000000 0.414797000 0.937957000
0.250000000 0.001518330 0.187311000
0.250000000 0.998481670 0.687311000
0.250000000 0.335203000 0.437957000
0.250000000 0.164797000 0.937957000
0.375000000 0.251518000 0.187311000
0.375000000 0.248482000 0.687311000
0.375000000 0.585203000 0.437957000
0.375000000 0.914797000 0.937957000
0.250000000 0.501518000 0.187311000
0.250000000 0.498482000 0.687311000
0.250000000 0.835203000 0.437957000
0.250000000 0.664797000 0.937957000
0.375000000 0.751518000 0.187311000
0.375000000 0.748482000 0.687311000
0.625000000 0.085203000 0.437957000
0.625000000 0.414797000 0.937957000
0.500000000 0.001518330 0.187311000
0.500000000 0.998481670 0.687311000
0.500000000 0.335203000 0.437957000
0.500000000 0.164797000 0.937957000
0.625000000 0.251518000 0.187311000
0.625000000 0.248482000 0.687311000
0.625000000 0.585203000 0.437957000
0.625000000 0.914797000 0.937957000
0.500000000 0.501518000 0.187311000
0.500000000 0.498482000 0.687311000
0.500000000 0.835203000 0.437957000
0.500000000 0.664797000 0.937957000
0.625000000 0.751518000 0.187311000
0.625000000 0.748482000 0.687311000
0.875000000 0.085203000 0.437957000
0.875000000 0.414797000 0.937957000
0.750000000 0.001518330 0.187311000
0.750000000 0.998481670 0.687311000
0.750000000 0.335203000 0.437957000
0.750000000 0.164797000 0.937957000
0.875000000 0.251518000 0.187311000
0.875000000 0.248482000 0.687311000
0.875000000 0.585203000 0.437957000
0.875000000 0.914797000 0.937957000
0.750000000 0.501518000 0.187311000
0.750000000 0.498482000 0.687311000
0.750000000 0.835203000 0.437957000
0.750000000 0.664797000 0.937957000
0.875000000 0.751518000 0.187311000
0.875000000 0.748482000 0.687311000
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= 336
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 = 0.74E-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 80
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 0.08263730 0.24989800
0.12500000 0.41736300 0.74989800
0.00000000 0.00066356 0.99984150
0.00000000 0.99933644 0.49984200
0.00000000 0.33263700 0.24989800
0.00000000 0.16736300 0.74989800
0.12500000 0.25066400 0.99984150
0.12500000 0.24933600 0.49984200
0.12500000 0.58263700 0.24989800
0.12500000 0.91736300 0.74989800
0.00000000 0.50066400 0.99984150
0.00000000 0.49933600 0.49984200
0.00000000 0.83263700 0.24989800
0.00000000 0.66736300 0.74989800
0.12500000 0.75066400 0.99984150
0.12500000 0.74933600 0.49984200
0.37500000 0.08263730 0.24989800
0.37500000 0.41736300 0.74989800
0.25000000 0.00066356 0.99984150
0.25000000 0.99933644 0.49984200
0.25000000 0.33263700 0.24989800
0.25000000 0.16736300 0.74989800
0.37500000 0.25066400 0.99984150
0.37500000 0.24933600 0.49984200
0.37500000 0.58263700 0.24989800
0.37500000 0.91736300 0.74989800
0.25000000 0.50066400 0.99984150
0.25000000 0.49933600 0.49984200
0.25000000 0.83263700 0.24989800
0.25000000 0.66736300 0.74989800
0.37500000 0.75066400 0.99984150
0.37500000 0.74933600 0.49984200
0.62500000 0.08263730 0.24989800
0.62500000 0.41736300 0.74989800
0.50000000 0.00066356 0.99984150
0.50000000 0.99933644 0.49984200
0.50000000 0.33263700 0.24989800
0.50000000 0.16736300 0.74989800
0.62500000 0.25066400 0.99984150
0.62500000 0.24933600 0.49984200
0.62500000 0.58263700 0.24989800
0.62500000 0.91736300 0.74989800
0.50000000 0.50066400 0.99984150
0.50000000 0.49933600 0.49984200
0.50000000 0.83263700 0.24989800
0.50000000 0.66736300 0.74989800
0.62500000 0.75066400 0.99984150
0.62500000 0.74933600 0.49984200
0.87500000 0.08263730 0.24989800
0.87500000 0.41736300 0.74989800
0.75000000 0.00066356 0.99984150
0.75000000 0.99933644 0.49984200
0.75000000 0.33263700 0.24989800
0.75000000 0.16736300 0.74989800
0.87500000 0.25066400 0.99984150
0.87500000 0.24933600 0.49984200
0.87500000 0.58263700 0.24989800
0.87500000 0.91736300 0.74989800
0.75000000 0.50066400 0.99984150
0.75000000 0.49933600 0.49984200
0.75000000 0.83263700 0.24989800
0.75000000 0.66736300 0.74989800
0.87500000 0.75066400 0.99984150
0.87500000 0.74933600 0.49984200
0.12500000 0.08520300 0.43795700
0.12500000 0.41479700 0.93795700
0.00000000 0.00151833 0.18731100
0.00000000 0.99848167 0.68731100
0.00000000 0.33520300 0.43795700
0.00000000 0.16479700 0.93795700
0.12500000 0.25151800 0.18731100
0.12500000 0.24848200 0.68731100
0.12500000 0.58520300 0.43795700
0.12500000 0.91479700 0.93795700
0.00000000 0.50151800 0.18731100
0.00000000 0.49848200 0.68731100
0.00000000 0.83520300 0.43795700
0.00000000 0.66479700 0.93795700
0.12500000 0.75151800 0.18731100
0.12500000 0.74848200 0.68731100
0.37500000 0.08520300 0.43795700
0.37500000 0.41479700 0.93795700
0.25000000 0.00151833 0.18731100
0.25000000 0.99848167 0.68731100
0.25000000 0.33520300 0.43795700
0.25000000 0.16479700 0.93795700
0.37500000 0.25151800 0.18731100
0.37500000 0.24848200 0.68731100
0.37500000 0.58520300 0.43795700
0.37500000 0.91479700 0.93795700
0.25000000 0.50151800 0.18731100
0.25000000 0.49848200 0.68731100
0.25000000 0.83520300 0.43795700
0.25000000 0.66479700 0.93795700
0.37500000 0.75151800 0.18731100
0.37500000 0.74848200 0.68731100
0.62500000 0.08520300 0.43795700
0.62500000 0.41479700 0.93795700
0.50000000 0.00151833 0.18731100
0.50000000 0.99848167 0.68731100
0.50000000 0.33520300 0.43795700
0.50000000 0.16479700 0.93795700
0.62500000 0.25151800 0.18731100
0.62500000 0.24848200 0.68731100
0.62500000 0.58520300 0.43795700
0.62500000 0.91479700 0.93795700
0.50000000 0.50151800 0.18731100
0.50000000 0.49848200 0.68731100
0.50000000 0.83520300 0.43795700
0.50000000 0.66479700 0.93795700
0.62500000 0.75151800 0.18731100
0.62500000 0.74848200 0.68731100
0.87500000 0.08520300 0.43795700
0.87500000 0.41479700 0.93795700
0.75000000 0.00151833 0.18731100
0.75000000 0.99848167 0.68731100
0.75000000 0.33520300 0.43795700
0.75000000 0.16479700 0.93795700
0.87500000 0.25151800 0.18731100
0.87500000 0.24848200 0.68731100
0.87500000 0.58520300 0.43795700
0.87500000 0.91479700 0.93795700
0.75000000 0.50151800 0.18731100
0.75000000 0.49848200 0.68731100
0.75000000 0.83520300 0.43795700
0.75000000 0.66479700 0.93795700
0.87500000 0.75151800 0.18731100
0.87500000 0.74848200 0.68731100
position of ions in cartesian coordinates (Angst):
1.54402500 0.88399599 2.52641880
1.54402500 4.46465722 7.58131880
0.00000000 0.00709834 10.10819761
0.00000000 10.69020166 5.05330265
0.00000000 3.55831778 2.52641880
0.00000000 1.79033222 7.58131880
1.54402500 2.68142801 10.10819761
1.54402500 2.66722199 5.05330265
1.54402500 6.23264278 2.52641880
1.54402500 9.81330722 7.58131880
0.00000000 5.35575301 10.10819761
0.00000000 5.34154699 5.05330265
0.00000000 8.90696778 2.52641880
0.00000000 7.13898222 7.58131880
1.54402500 8.03007801 10.10819761
1.54402500 8.01587199 5.05330265
4.63207500 0.88399599 2.52641880
4.63207500 4.46465722 7.58131880
3.08805000 0.00709834 10.10819761
3.08805000 10.69020166 5.05330265
3.08805000 3.55831778 2.52641880
3.08805000 1.79033222 7.58131880
4.63207500 2.68142801 10.10819761
4.63207500 2.66722199 5.05330265
4.63207500 6.23264278 2.52641880
4.63207500 9.81330722 7.58131880
3.08805000 5.35575301 10.10819761
3.08805000 5.34154699 5.05330265
3.08805000 8.90696778 2.52641880
3.08805000 7.13898222 7.58131880
4.63207500 8.03007801 10.10819761
4.63207500 8.01587199 5.05330265
7.72012500 0.88399599 2.52641880
7.72012500 4.46465722 7.58131880
6.17610000 0.00709834 10.10819761
6.17610000 10.69020166 5.05330265
6.17610000 3.55831778 2.52641880
6.17610000 1.79033222 7.58131880
7.72012500 2.68142801 10.10819761
7.72012500 2.66722199 5.05330265
7.72012500 6.23264278 2.52641880
7.72012500 9.81330722 7.58131880
6.17610000 5.35575301 10.10819761
6.17610000 5.34154699 5.05330265
6.17610000 8.90696778 2.52641880
6.17610000 7.13898222 7.58131880
7.72012500 8.03007801 10.10819761
7.72012500 8.01587199 5.05330265
10.80817500 0.88399599 2.52641880
10.80817500 4.46465722 7.58131880
9.26415000 0.00709834 10.10819761
9.26415000 10.69020166 5.05330265
9.26415000 3.55831778 2.52641880
9.26415000 1.79033222 7.58131880
10.80817500 2.68142801 10.10819761
10.80817500 2.66722199 5.05330265
10.80817500 6.23264278 2.52641880
10.80817500 9.81330722 7.58131880
9.26415000 5.35575301 10.10819761
9.26415000 5.34154699 5.05330265
9.26415000 8.90696778 2.52641880
9.26415000 7.13898222 7.58131880
10.80817500 8.03007801 10.10819761
10.80817500 8.01587199 5.05330265
1.54402500 0.91144205 4.42765768
1.54402500 4.43720795 9.48255768
0.00000000 0.01624203 1.89367675
0.00000000 10.68105797 6.94857675
0.00000000 3.58576705 4.42765768
0.00000000 1.76288295 9.48255768
1.54402500 2.69056350 1.89367675
1.54402500 2.65808650 6.94857675
1.54402500 6.26009205 4.42765768
1.54402500 9.78585795 9.48255768
0.00000000 5.36488850 1.89367675
0.00000000 5.33241150 6.94857675
0.00000000 8.93441705 4.42765768
0.00000000 7.11153295 9.48255768
1.54402500 8.03921350 1.89367675
1.54402500 8.00673650 6.94857675
4.63207500 0.91144205 4.42765768
4.63207500 4.43720795 9.48255768
3.08805000 0.01624203 1.89367675
3.08805000 10.68105797 6.94857675
3.08805000 3.58576705 4.42765768
3.08805000 1.76288295 9.48255768
4.63207500 2.69056350 1.89367675
4.63207500 2.65808650 6.94857675
4.63207500 6.26009205 4.42765768
4.63207500 9.78585795 9.48255768
3.08805000 5.36488850 1.89367675
3.08805000 5.33241150 6.94857675
3.08805000 8.93441705 4.42765768
3.08805000 7.11153295 9.48255768
4.63207500 8.03921350 1.89367675
4.63207500 8.00673650 6.94857675
7.72012500 0.91144205 4.42765768
7.72012500 4.43720795 9.48255768
6.17610000 0.01624203 1.89367675
6.17610000 10.68105797 6.94857675
6.17610000 3.58576705 4.42765768
6.17610000 1.76288295 9.48255768
7.72012500 2.69056350 1.89367675
7.72012500 2.65808650 6.94857675
7.72012500 6.26009205 4.42765768
7.72012500 9.78585795 9.48255768
6.17610000 5.36488850 1.89367675
6.17610000 5.33241150 6.94857675
6.17610000 8.93441705 4.42765768
6.17610000 7.11153295 9.48255768
7.72012500 8.03921350 1.89367675
7.72012500 8.00673650 6.94857675
10.80817500 0.91144205 4.42765768
10.80817500 4.43720795 9.48255768
9.26415000 0.01624203 1.89367675
9.26415000 10.68105797 6.94857675
9.26415000 3.58576705 4.42765768
9.26415000 1.76288295 9.48255768
10.80817500 2.69056350 1.89367675
10.80817500 2.65808650 6.94857675
10.80817500 6.26009205 4.42765768
10.80817500 9.78585795 9.48255768
9.26415000 5.36488850 1.89367675
9.26415000 5.33241150 6.94857675
9.26415000 8.93441705 4.42765768
9.26415000 7.11153295 9.48255768
10.80817500 8.03921350 1.89367675
10.80817500 8.00673650 6.94857675
--------------------------------------------------------------------------------------------------------
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 220748. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 93327. kBytes
fftplans : 5705. kBytes
grid : 23210. kBytes
one-center: 393. kBytes
wavefun : 68113. kBytes
INWAV: cpu time 3.6576: real time 3.6653
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 560 (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 0.0060: real time 0.0062
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0854: real time 0.0950
SETDIJ: cpu time 0.0109: real time 0.0181
EDDAV: cpu time 57.8611: real time 58.0167
DOS: cpu time 0.0070: real time 0.0128
CHARGE: cpu time 1.6784: real time 1.6800
MIXING: cpu time 0.0066: real time 0.0134
--------------------------------------------
LOOP: cpu time 59.6495: real time 59.8361
eigenvalue-minimisations : 10416
total energy-change (2. order) :-0.9499975E+03 (-0.1109494E+03)
number of electron 512.0000045 magnetization
augmentation part -8.0213854 magnetization
Broyden mixing:
rms(total) = 0.34103E+01 rms(broyden)= 0.34101E+01
rms(prec ) = 0.34371E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.22475216
-Hartree energ DENC = -2058.28003808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.02396958
PAW double counting = 85197.13139383 -84118.46743680
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1107.27960116
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -949.99746492 eV
energy without entropy = -949.99746492 energy(sigma->0) = -949.99746492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
POTLOK: cpu time 0.0797: real time 0.0801
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 60.6539: real time 60.8457
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 1.6779: real time 1.6836
MIXING: cpu time 0.0051: real time 0.0064
--------------------------------------------
LOOP: cpu time 62.4285: real time 62.6276
eigenvalue-minimisations : 11060
total energy-change (2. order) :-0.1411394E+02 (-0.1533510E+02)
number of electron 512.0000047 magnetization
augmentation part -7.8199526 magnetization
Broyden mixing:
rms(total) = 0.20706E+01 rms(broyden)= 0.20706E+01
rms(prec ) = 0.20873E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7278
0.7278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.22475216
-Hartree energ DENC = -2042.30039628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.92808579
PAW double counting = 82486.41506937 -81407.56642466
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1078.09721445
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.11140595 eV
energy without entropy = -964.11140595 energy(sigma->0) = -964.11140595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
POTLOK: cpu time 0.0780: real time 0.0785
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 61.8112: real time 62.0194
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 1.6794: real time 1.6850
MIXING: cpu time 0.0035: real time 0.0035
--------------------------------------------
LOOP: cpu time 63.5843: real time 63.7987
eigenvalue-minimisations : 11340
total energy-change (2. order) : 0.6298685E-01 (-0.3462461E+00)
number of electron 512.0000047 magnetization
augmentation part -7.8263385 magnetization
Broyden mixing:
rms(total) = 0.14929E+01 rms(broyden)= 0.14929E+01
rms(prec ) = 0.15010E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7786
1.0048 2.5524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.22475216
-Hartree energ DENC = -2050.16651569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.51101155
PAW double counting = 77436.00219866 -76357.34542313
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1085.63526412
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.04841910 eV
energy without entropy = -964.04841910 energy(sigma->0) = -964.04841910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
POTLOK: cpu time 0.0780: real time 0.0786
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 61.6137: real time 61.9078
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 1.6762: real time 1.6824
MIXING: cpu time 0.0035: real time 0.0035
--------------------------------------------
LOOP: cpu time 63.3835: real time 63.6844
eigenvalue-minimisations : 11312
total energy-change (2. order) : 0.1689138E+00 (-0.1111920E+00)
number of electron 512.0000047 magnetization
augmentation part -7.9263604 magnetization
Broyden mixing:
rms(total) = 0.84203E-01 rms(broyden)= 0.84170E-01
rms(prec ) = 0.10157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
2.4059 1.0612 0.9430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.22475216
-Hartree energ DENC = -2066.05717141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.68726372
PAW double counting = 65794.08259687 -64715.93313080
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1101.02589098
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87950525 eV
energy without entropy = -963.87950525 energy(sigma->0) = -963.87950525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
POTLOK: cpu time 0.0782: real time 0.0784
SETDIJ: cpu time 0.0076: real time 0.0078
EDDAV: cpu time 60.4020: real time 60.6591
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 1.6806: real time 1.6861
MIXING: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 62.1762: real time 62.4393
eigenvalue-minimisations : 11032
total energy-change (2. order) : 0.1979639E-02 (-0.2557196E-01)
number of electron 512.0000047 magnetization
augmentation part -7.8994988 magnetization
Broyden mixing:
rms(total) = 0.51630E-01 rms(broyden)= 0.51628E-01
rms(prec ) = 0.56324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4575
2.2572 1.8454 0.7323 0.9952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.22475216
-Hartree energ DENC = -2060.25584392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.24882633
PAW double counting = 66112.67289221 -65034.47784713
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1095.61940152
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87752562 eV
energy without entropy = -963.87752562 energy(sigma->0) = -963.87752562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0777: real time 0.0781
SETDIJ: cpu time 0.0076: real time 0.0077
EDDAV: cpu time 61.7304: real time 61.9496
DOS: cpu time 0.0057: real time 0.0057
CHARGE: cpu time 1.6868: real time 1.6922
MIXING: cpu time 0.0037: real time 0.0037
--------------------------------------------
LOOP: cpu time 63.5120: real time 63.7369
eigenvalue-minimisations : 11312
total energy-change (2. order) : 0.2401659E-02 (-0.2717386E-02)
number of electron 512.0000047 magnetization
augmentation part -7.8713994 magnetization
Broyden mixing:
rms(total) = 0.27838E-01 rms(broyden)= 0.27833E-01
rms(prec ) = 0.30050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3567
2.4165 1.5022 0.9847 0.9401 0.9401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.22475216
-Hartree energ DENC = -2057.27180668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.01785545
PAW double counting = 66011.78628226 -64933.57320070
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1092.85070033
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87512396 eV
energy without entropy = -963.87512396 energy(sigma->0) = -963.87512396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0776: real time 0.0780
SETDIJ: cpu time 0.0075: real time 0.0077
EDDAV: cpu time 59.7474: real time 59.9945
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 1.6828: real time 1.6856
MIXING: cpu time 0.0036: real time 0.0036
--------------------------------------------
LOOP: cpu time 61.5233: real time 61.7739
eigenvalue-minimisations : 10864
total energy-change (2. order) : 0.5036766E-03 (-0.4432496E-03)
number of electron 512.0000047 magnetization
augmentation part -7.8805680 magnetization
Broyden mixing:
rms(total) = 0.10469E-01 rms(broyden)= 0.10469E-01
rms(prec ) = 0.11125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4443
2.4347 2.1419 1.1809 0.8958 1.0062 1.0062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.22475216
-Hartree energ DENC = -2058.66651191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12280209
PAW double counting = 65929.27852106 -64851.07085660
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.14637969
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87462028 eV
energy without entropy = -963.87462028 energy(sigma->0) = -963.87462028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0782: real time 0.0785
SETDIJ: cpu time 0.0079: real time 0.0079
EDDAV: cpu time 61.8570: real time 62.0377
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 1.6841: real time 1.6867
MIXING: cpu time 0.0037: real time 0.0037
--------------------------------------------
LOOP: cpu time 63.6355: real time 63.8191
eigenvalue-minimisations : 11340
total energy-change (2. order) : 0.5875846E-04 (-0.5004223E-04)
number of electron 512.0000047 magnetization
augmentation part -7.8832756 magnetization
Broyden mixing:
rms(total) = 0.39025E-02 rms(broyden)= 0.39019E-02
rms(prec ) = 0.41222E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3995
2.5047 1.7708 1.7708 1.0020 0.9052 0.9216 0.9216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.22475216
-Hartree energ DENC = -2058.92002763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.14131151
PAW double counting = 65911.73987318 -64833.52910687
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.37834290
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87456152 eV
energy without entropy = -963.87456152 energy(sigma->0) = -963.87456152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0779: real time 0.0781
SETDIJ: cpu time 0.0076: real time 0.0076
EDDAV: cpu time 59.7781: real time 59.8803
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 1.6700: real time 1.6716
MIXING: cpu time 0.0036: real time 0.0036
--------------------------------------------
LOOP: cpu time 61.5418: real time 61.6458
eigenvalue-minimisations : 10920
total energy-change (2. order) :-0.5764086E-05 (-0.7491991E-05)
number of electron 512.0000047 magnetization
augmentation part -7.8834806 magnetization
Broyden mixing:
rms(total) = 0.25841E-02 rms(broyden)= 0.25840E-02
rms(prec ) = 0.28357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3367
2.5007 1.8022 1.8022 0.9902 0.9902 1.0036 0.8742 0.7305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.22475216
-Hartree energ DENC = -2058.92992275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.14162628
PAW double counting = 65900.94950752 -64822.73931750
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.38849379
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87456729 eV
energy without entropy = -963.87456729 energy(sigma->0) = -963.87456729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0781: real time 0.0783
SETDIJ: cpu time 0.0076: real time 0.0076
EDDAV: cpu time 60.6236: real time 60.7590
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 1.6852: real time 1.6865
MIXING: cpu time 0.0039: real time 0.0039
--------------------------------------------
LOOP: cpu time 62.4030: real time 62.5399
eigenvalue-minimisations : 11088
total energy-change (2. order) : 0.4311558E-05 (-0.1066388E-05)
number of electron 512.0000047 magnetization
augmentation part -7.8829965 magnetization
Broyden mixing:
rms(total) = 0.14700E-02 rms(broyden)= 0.14700E-02
rms(prec ) = 0.15897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3735
2.4886 1.8630 1.8630 1.2107 1.2107 1.0060 0.9337 0.8928 0.8928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.22475216
-Hartree energ DENC = -2058.86278756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13621508
PAW double counting = 65901.13029655 -64822.91959129
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.32625886
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87456297 eV
energy without entropy = -963.87456297 energy(sigma->0) = -963.87456297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0781: real time 0.0783
SETDIJ: cpu time 0.0076: real time 0.0076
EDDAV: cpu time 60.3250: real time 60.3953
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 1.6963: real time 1.6972
MIXING: cpu time 0.0040: real time 0.0040
--------------------------------------------
LOOP: cpu time 62.1155: real time 62.1869
eigenvalue-minimisations : 10976
total energy-change (2. order) : 0.2652887E-06 (-0.2697503E-06)
number of electron 512.0000047 magnetization
augmentation part -7.8826968 magnetization
Broyden mixing:
rms(total) = 0.85709E-03 rms(broyden)= 0.85706E-03
rms(prec ) = 0.93310E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4360
2.6294 2.5952 1.5892 1.5892 1.0839 1.0839 0.9724 0.9724 0.9220 0.9220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.22475216
-Hartree energ DENC = -2058.83126924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13363474
PAW double counting = 65900.21373767 -64822.00293595
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.29722468
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87456271 eV
energy without entropy = -963.87456271 energy(sigma->0) = -963.87456271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0781: real time 0.0784
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 60.0360: real time 60.1560
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 1.6753: real time 1.6767
MIXING: cpu time 0.0040: real time 0.0040
--------------------------------------------
LOOP: cpu time 61.8057: real time 61.9274
eigenvalue-minimisations : 10892
total energy-change (2. order) :-0.6273112E-06 (-0.5209236E-06)
number of electron 512.0000047 magnetization
augmentation part -7.8822543 magnetization
Broyden mixing:
rms(total) = 0.18531E-03 rms(broyden)= 0.18511E-03
rms(prec ) = 0.20334E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3451
2.5313 2.5313 1.8416 1.0783 1.0783 1.2222 0.9478 0.9478 0.9753 0.9753
0.6668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.22475216
-Hartree energ DENC = -2058.78220003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12962154
PAW double counting = 65899.97809833 -64821.76684562
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.25171706
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87456334 eV
energy without entropy = -963.87456334 energy(sigma->0) = -963.87456334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0778: real time 0.0782
SETDIJ: cpu time 0.0076: real time 0.0076
EDDAV: cpu time 59.6370: real time 59.7214
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 1.6828: real time 1.6838
MIXING: cpu time 0.0041: real time 0.0041
--------------------------------------------
LOOP: cpu time 61.4140: real time 61.4997
eigenvalue-minimisations : 10836
total energy-change (2. order) : 0.1590015E-06 (-0.3653434E-07)
number of electron 512.0000047 magnetization
augmentation part -7.8822845 magnetization
Broyden mixing:
rms(total) = 0.15395E-03 rms(broyden)= 0.15395E-03
rms(prec ) = 0.16012E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3910
2.5642 2.5642 1.7367 1.3610 1.3610 1.4024 0.9981 0.9981 0.9085 0.9085
0.9444 0.9444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.22475216
-Hartree energ DENC = -2058.78919405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13017783
PAW double counting = 65900.07642297 -64821.86519445
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.25817913
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87456318 eV
energy without entropy = -963.87456318 energy(sigma->0) = -963.87456318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.0780: real time 0.0784
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 63.5975: real time 63.7214
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 1.7034: real time 1.7043
MIXING: cpu time 0.0042: real time 0.0042
--------------------------------------------
LOOP: cpu time 65.3955: real time 65.5207
eigenvalue-minimisations : 11704
total energy-change (2. order) : 0.2273009E-07 (-0.8353112E-09)
number of electron 512.0000047 magnetization
augmentation part -7.8823022 magnetization
Broyden mixing:
rms(total) = 0.68720E-04 rms(broyden)= 0.68719E-04
rms(prec ) = 0.76386E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4378
2.5494 2.4243 2.4243 1.8507 1.2885 1.2885 1.0106 1.0106 1.1597 1.0004
0.8934 0.8934 0.8974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.22475216
-Hartree energ DENC = -2058.79040326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13031220
PAW double counting = 65900.77758781 -64822.56632672
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.25922144
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87456316 eV
energy without entropy = -963.87456315 energy(sigma->0) = -963.87456316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.0779: real time 0.0781
SETDIJ: cpu time 0.0078: real time 0.0078
EDDAV: cpu time 59.4523: real time 59.5138
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 1.6809: real time 1.6816
MIXING: cpu time 0.0043: real time 0.0043
--------------------------------------------
LOOP: cpu time 61.2278: real time 61.2902
eigenvalue-minimisations : 10808
total energy-change (2. order) : 0.9622454E-07 (-0.4472028E-08)
number of electron 512.0000047 magnetization
augmentation part -7.8823457 magnetization
Broyden mixing:
rms(total) = 0.52962E-04 rms(broyden)= 0.52957E-04
rms(prec ) = 0.54048E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3802
2.6793 2.4967 2.0069 2.0069 1.2852 1.2852 0.9929 0.9929 0.9454 0.9454
1.0037 0.9609 0.8607 0.8607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.22475216
-Hartree energ DENC = -2058.79537331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13073093
PAW double counting = 65901.40725918 -64823.19598008
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.26375484
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87456306 eV
energy without entropy = -963.87456306 energy(sigma->0) = -963.87456306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.0778: real time 0.0783
SETDIJ: cpu time 0.0075: real time 0.0076
EDDAV: cpu time 58.5292: real time 58.6112
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 1.6871: real time 1.6882
MIXING: cpu time 0.0044: real time 0.0044
--------------------------------------------
LOOP: cpu time 60.3109: real time 60.3945
eigenvalue-minimisations : 10584
total energy-change (2. order) :-0.1888111E-07 (-0.5466437E-11)
number of electron 512.0000047 magnetization
augmentation part -7.8823394 magnetization
Broyden mixing:
rms(total) = 0.30144E-04 rms(broyden)= 0.30144E-04
rms(prec ) = 0.30637E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3664
2.6864 2.5127 2.0456 2.0456 1.2565 1.2565 1.0135 1.0135 1.0806 1.0806
1.0007 0.9563 0.8982 0.8982 0.7521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.22475216
-Hartree energ DENC = -2058.79459346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13065850
PAW double counting = 65901.22826801 -64823.01699441
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.26305290
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87456308 eV
energy without entropy = -963.87456308 energy(sigma->0) = -963.87456308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.0784: real time 0.0785
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 40.9724: real time 41.1585
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 1.6891: real time 1.6917
MIXING: cpu time 0.0044: real time 0.0044
--------------------------------------------
LOOP: cpu time 42.7565: real time 42.9454
eigenvalue-minimisations : 6412
total energy-change (2. order) :-0.5835318E-08 ( 0.3452742E-09)
number of electron 512.0000047 magnetization
augmentation part -7.8823359 magnetization
Broyden mixing:
rms(total) = 0.12946E-04 rms(broyden)= 0.12946E-04
rms(prec ) = 0.13192E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3968
2.6529 2.5053 2.2791 1.9060 1.5018 1.5018 1.0223 1.0223 1.1418 1.1418
1.0799 1.0234 0.9231 0.9231 0.8617 0.8617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.22475216
-Hartree energ DENC = -2058.79436280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13063305
PAW double counting = 65901.10203301 -64822.89076580
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.26285407
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87456308 eV
energy without entropy = -963.87456308 energy(sigma->0) = -963.87456308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.0780: real time 0.0782
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 40.5127: real time 40.6118
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 1.6480: real time 1.6808
MIXING: cpu time 0.0046: real time 0.0046
--------------------------------------------
LOOP: cpu time 42.2557: real time 42.3878
eigenvalue-minimisations : 6300
total energy-change (2. order) : 0.1127773E-08 ( 0.3284735E-09)
number of electron 512.0000047 magnetization
augmentation part -7.8823351 magnetization
Broyden mixing:
rms(total) = 0.46585E-05 rms(broyden)= 0.46584E-05
rms(prec ) = 0.47662E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3889
2.6456 2.5761 2.2430 1.9791 1.5569 1.5569 1.0142 1.0142 1.1139 1.1139
1.1553 1.1553 0.9028 0.9028 0.9965 0.9531 0.7322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.22475216
-Hartree energ DENC = -2058.79440350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13063237
PAW double counting = 65901.03546483 -64822.82420137
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.26289920
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87456308 eV
energy without entropy = -963.87456308 energy(sigma->0) = -963.87456308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.0781: real time 0.0786
SETDIJ: cpu time 0.0076: real time 0.0076
EDDAV: cpu time 39.0898: real time 39.1830
DOS: cpu time 0.0011: real time 0.0093
CHARGE: cpu time 1.6842: real time 1.6871
MIXING: cpu time 0.0046: real time 0.0046
--------------------------------------------
LOOP: cpu time 40.8654: real time 40.9702
eigenvalue-minimisations : 5964
total energy-change (2. order) :-0.1724402E-08 ( 0.2460572E-09)
number of electron 512.0000047 magnetization
augmentation part -7.8823343 magnetization
Broyden mixing:
rms(total) = 0.18635E-05 rms(broyden)= 0.18632E-05
rms(prec ) = 0.19477E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3746
2.7948 2.5320 2.0706 2.0706 1.4687 1.4687 1.2783 1.2783 1.0606 1.0606
1.2129 1.2129 0.9936 0.9549 0.9048 0.9048 0.7380 0.7380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.22475216
-Hartree energ DENC = -2058.79433411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13062565
PAW double counting = 65901.01393754 -64822.80267509
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.26283754
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87456308 eV
energy without entropy = -963.87456308 energy(sigma->0) = -963.87456308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.0789: real time 0.0827
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 38.9294: real time 39.0069
DOS: cpu time 0.0047: real time 0.0047
--------------------------------------------
LOOP: cpu time 39.0206: real time 39.1018
eigenvalue-minimisations : 5936
total energy-change (2. order) :-0.6839400E-09 ( 0.2609032E-09)
number of electron 512.0000047 magnetization
augmentation part -7.8823343 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.22475216
-Hartree energ DENC = -2058.79429970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13062199
PAW double counting = 65900.99943226 -64822.78817032
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.26280730
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.87456308 eV
energy without entropy = -963.87456308 energy(sigma->0) = -963.87456308
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991
(the norm of the test charge is 1.0000)
1 -80.5180 2 -80.5180 3 -80.4755 4 -80.4755 5 -80.5180
6 -80.5180 7 -80.4755 8 -80.4755 9 -80.5180 10 -80.5180
11 -80.4755 12 -80.4755 13 -80.5180 14 -80.5180 15 -80.4755
16 -80.4755 17 -80.5180 18 -80.5180 19 -80.4755 20 -80.4755
21 -80.5180 22 -80.5180 23 -80.4755 24 -80.4755 25 -80.5180
26 -80.5180 27 -80.4755 28 -80.4755 29 -80.5180 30 -80.5180
31 -80.4755 32 -80.4755 33 -80.5180 34 -80.5180 35 -80.4755
36 -80.4755 37 -80.5180 38 -80.5180 39 -80.4755 40 -80.4755
41 -80.5180 42 -80.5180 43 -80.4755 44 -80.4755 45 -80.5180
46 -80.5180 47 -80.4755 48 -80.4755 49 -80.5180 50 -80.5180
51 -80.4755 52 -80.4755 53 -80.5180 54 -80.5180 55 -80.4755
56 -80.4755 57 -80.5180 58 -80.5180 59 -80.4755 60 -80.4755
61 -80.5180 62 -80.5180 63 -80.4755 64 -80.4755 65 -44.9023
66 -44.9023 67 -44.9633 68 -44.9633 69 -44.9023 70 -44.9023
71 -44.9633 72 -44.9633 73 -44.9023 74 -44.9024 75 -44.9633
76 -44.9633 77 -44.9023 78 -44.9023 79 -44.9633 80 -44.9633
81 -44.9023 82 -44.9023 83 -44.9633 84 -44.9633 85 -44.9023
86 -44.9023 87 -44.9633 88 -44.9633 89 -44.9023 90 -44.9024
91 -44.9633 92 -44.9633 93 -44.9023 94 -44.9023 95 -44.9633
96 -44.9633 97 -44.9023 98 -44.9023 99 -44.9633 100 -44.9633
101 -44.9023 102 -44.9023 103 -44.9633 104 -44.9633 105 -44.9023
106 -44.9024 107 -44.9633 108 -44.9633 109 -44.9023 110 -44.9023
111 -44.9633 112 -44.9633 113 -44.9023 114 -44.9023 115 -44.9633
116 -44.9633 117 -44.9023 118 -44.9023 119 -44.9633 120 -44.9633
121 -44.9023 122 -44.9024 123 -44.9633 124 -44.9633 125 -44.9023
126 -44.9023 127 -44.9633 128 -44.9633
E-fermi : 8.9793 XC(G=0): -11.3152 alpha+bet :-16.2924
Fermi energy: 8.9792726725
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -6.5402 2.00000
3 -6.5402 2.00000
4 -6.2798 2.00000
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147 4.0008 2.00000
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152 4.3852 2.00000
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242 7.2211 2.00000
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252 7.5927 2.00000
253 7.5927 2.00000
254 8.0332 2.00000
255 8.0787 2.00000
256 8.0970 2.00000
257 10.2810 0.00000
258 10.2810 0.00000
259 10.3356 0.00000
260 10.4044 0.00000
261 10.4299 0.00000
262 10.4299 0.00000
263 11.7228 0.00000
264 11.7228 0.00000
265 11.8200 0.00000
266 11.8200 0.00000
267 11.8230 0.00000
268 11.8230 0.00000
269 11.9630 0.00000
270 11.9630 0.00000
271 11.9630 0.00000
272 11.9630 0.00000
273 12.1481 0.00000
274 12.1481 0.00000
275 12.2569 0.00000
276 12.2569 0.00000
277 12.2963 0.00000
278 12.3441 0.00000
279 12.3441 0.00000
280 12.3441 0.00000
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282 12.3877 0.00000
283 12.3877 0.00000
284 12.5191 0.00000
285 12.5191 0.00000
286 12.7568 0.00000
287 12.7568 0.00000
288 12.7816 0.00000
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291 12.9721 0.00000
292 12.9721 0.00000
293 13.0826 0.00000
294 13.1225 0.00000
295 13.1225 0.00000
296 13.1257 0.00000
297 13.1257 0.00000
298 13.2968 0.00000
299 13.3492 0.00000
300 13.3492 0.00000
301 13.3504 0.00000
302 13.3504 0.00000
303 13.3504 0.00000
304 13.3504 0.00000
305 13.6075 0.00000
306 13.6075 0.00000
307 13.6209 0.00000
308 13.6209 0.00000
309 13.6254 0.00000
310 13.6254 0.00000
311 13.6622 0.00000
312 13.8113 0.00000
313 13.8113 0.00000
314 13.8581 0.00000
315 13.8601 0.00000
316 13.8601 0.00000
317 13.8601 0.00000
318 13.8601 0.00000
319 14.2011 0.00000
320 14.2011 0.00000
321 14.2539 0.00000
322 14.3036 0.00000
323 14.3155 0.00000
324 14.3155 0.00000
325 14.3954 0.00000
326 14.3954 0.00000
327 14.4975 0.00000
328 14.4975 0.00000
329 14.7153 0.00000
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331 14.7153 0.00000
332 14.7153 0.00000
333 14.7177 0.00000
334 14.7177 0.00000
335 14.8254 0.00000
336 14.8257 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -7.2483 2.00000
2 -6.9805 2.00000
3 -6.1936 2.00000
4 -6.1936 2.00000
5 -6.0828 2.00000
6 -6.0468 2.00000
7 -5.9387 2.00000
8 -5.9377 2.00000
9 -5.9377 2.00000
10 -5.8240 2.00000
11 -5.7878 2.00000
12 -5.1974 2.00000
13 -5.0775 2.00000
14 -5.0775 2.00000
15 -5.0286 2.00000
16 -5.0286 2.00000
17 -4.9712 2.00000
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19 -4.8358 2.00000
20 -4.8358 2.00000
21 -4.8306 2.00000
22 -4.7927 2.00000
23 -4.7867 2.00000
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25 -4.3524 2.00000
26 -4.3524 2.00000
27 -4.1480 2.00000
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29 -3.9651 2.00000
30 -3.9651 2.00000
31 -3.9096 2.00000
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34 -3.7312 2.00000
35 -3.6315 2.00000
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38 -3.5165 2.00000
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43 -3.1827 2.00000
44 -3.0929 2.00000
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47 -2.9013 2.00000
48 -2.9013 2.00000
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50 -2.8243 2.00000
51 -2.7232 2.00000
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55 -2.7059 2.00000
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78 0.4893 2.00000
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84 0.8150 2.00000
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93 1.1224 2.00000
94 1.3213 2.00000
95 1.3600 2.00000
96 1.3600 2.00000
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98 1.5103 2.00000
99 1.6697 2.00000
100 1.8415 2.00000
101 1.8777 2.00000
102 1.9424 2.00000
103 1.9847 2.00000
104 2.0074 2.00000
105 2.0445 2.00000
106 2.0445 2.00000
107 2.2239 2.00000
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k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -7.2184 2.00000
2 -6.8621 2.00000
3 -6.4245 2.00000
4 -6.4245 2.00000
5 -6.0808 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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25.219 35.186 -0.001 0.001 -0.000 -0.001 0.001 -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 1.6814: real time 1.6838
FORLOC: cpu time 0.0562: real time 0.0562
FORNL : cpu time 19.8317: real time 19.9162
STRESS: cpu time 53.4091: real time 53.5756
FORCOR: cpu time 0.1238: real time 0.1240
FORHAR: cpu time 0.0694: real time 0.0735
MIXING: cpu time 0.0042: real time 0.0042
OFIELD: cpu time 0.0002: real time 0.0011
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 -6091.10425 -6062.66096 -6005.62728 -0.00000 -0.00086 -0.00000
Hartree 666.85181 677.13161 714.81097 -0.00000 -0.00008 0.00000
E(xc) -1819.55127 -1819.65221 -1817.93367 -0.00000 0.00001 -0.00000
Local -1274.45051 -1312.61224 -1399.32947 -0.00000 0.00089 0.00000
n-local 2162.87919 2164.48687 2149.33921 -0.00000 -0.00013 0.00000
augment -367.25202 -367.39628 -366.63827 0.00000 0.00001 -0.00000
Kinetic 6011.18791 6014.84683 6015.74367 0.00000 0.00011 -0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.24942 4.33333 0.55487 0.00000 -0.00007 -0.00000
in kB -1.49851 5.19722 0.66548 0.00000 -0.00009 -0.00000
external pressure = 1.45 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1335.86
direct lattice vectors reciprocal lattice vectors
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0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
length of vectors
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.992E-07 0.310E-03 -.141E+02 0.385E-12 -.148E-12 -.613E-13 0.702E-07 -.308E-03 0.141E+02 0.402E-07 -.133E-05 0.137E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.54402 0.88400 2.52642 -0.000000 0.441524 0.014813
1.54402 4.46466 7.58132 0.000000 -0.441571 0.014833
0.00000 0.00710 10.10820 -0.000000 -0.454515 0.018397
0.00000 10.69020 5.05330 -0.000000 0.454509 0.018220
0.00000 3.55832 2.52642 -0.000000 0.441583 0.014828
0.00000 1.79033 7.58132 -0.000000 -0.441597 0.014845
1.54402 2.68143 10.10820 0.000000 -0.454675 0.018378
1.54402 2.66722 5.05330 0.000000 0.454672 0.018229
1.54402 6.23264 2.52642 -0.000000 0.441573 0.014833
1.54402 9.81331 7.58132 0.000000 -0.441609 0.014822
0.00000 5.35575 10.10820 -0.000000 -0.454660 0.018388
0.00000 5.34155 5.05330 -0.000000 0.454659 0.018224
0.00000 8.90697 2.52642 -0.000000 0.441609 0.014845
0.00000 7.13898 7.58132 -0.000000 -0.441571 0.014826
1.54402 8.03008 10.10820 0.000000 -0.454678 0.018388
1.54402 8.01587 5.05330 -0.000000 0.454672 0.018222
4.63208 0.88400 2.52642 -0.000000 0.441524 0.014813
4.63208 4.46466 7.58132 -0.000000 -0.441571 0.014833
3.08805 0.00710 10.10820 -0.000000 -0.454515 0.018397
3.08805 10.69020 5.05330 0.000000 0.454509 0.018220
3.08805 3.55832 2.52642 0.000000 0.441583 0.014828
3.08805 1.79033 7.58132 0.000000 -0.441597 0.014845
4.63208 2.68143 10.10820 0.000000 -0.454676 0.018379
4.63208 2.66722 5.05330 -0.000000 0.454672 0.018229
4.63208 6.23264 2.52642 -0.000000 0.441573 0.014833
4.63208 9.81331 7.58132 -0.000000 -0.441609 0.014822
3.08805 5.35575 10.10820 -0.000000 -0.454660 0.018388
3.08805 5.34155 5.05330 0.000000 0.454659 0.018224
3.08805 8.90697 2.52642 0.000000 0.441609 0.014845
3.08805 7.13898 7.58132 0.000000 -0.441571 0.014826
4.63208 8.03008 10.10820 0.000000 -0.454678 0.018388
4.63208 8.01587 5.05330 0.000000 0.454672 0.018222
7.72012 0.88400 2.52642 -0.000000 0.441524 0.014813
7.72012 4.46466 7.58132 -0.000000 -0.441571 0.014833
6.17610 0.00710 10.10820 -0.000000 -0.454515 0.018397
6.17610 10.69020 5.05330 -0.000000 0.454509 0.018220
6.17610 3.55832 2.52642 0.000000 0.441583 0.014828
6.17610 1.79033 7.58132 0.000000 -0.441597 0.014845
7.72012 2.68143 10.10820 -0.000000 -0.454676 0.018379
7.72012 2.66722 5.05330 -0.000000 0.454672 0.018229
7.72012 6.23264 2.52642 -0.000000 0.441573 0.014832
7.72012 9.81331 7.58132 -0.000000 -0.441609 0.014822
6.17610 5.35575 10.10820 0.000000 -0.454660 0.018388
6.17610 5.34155 5.05330 -0.000000 0.454659 0.018224
6.17610 8.90697 2.52642 0.000000 0.441609 0.014845
6.17610 7.13898 7.58132 0.000000 -0.441571 0.014826
7.72012 8.03008 10.10820 -0.000000 -0.454678 0.018389
7.72012 8.01587 5.05330 0.000000 0.454673 0.018222
10.80818 0.88400 2.52642 0.000000 0.441524 0.014813
10.80818 4.46466 7.58132 0.000000 -0.441571 0.014833
9.26415 0.00710 10.10820 0.000000 -0.454515 0.018397
9.26415 10.69020 5.05330 -0.000000 0.454509 0.018220
9.26415 3.55832 2.52642 -0.000000 0.441583 0.014828
9.26415 1.79033 7.58132 -0.000000 -0.441597 0.014845
10.80818 2.68143 10.10820 -0.000000 -0.454675 0.018379
10.80818 2.66722 5.05330 0.000000 0.454672 0.018229
10.80818 6.23264 2.52642 0.000000 0.441573 0.014833
10.80818 9.81331 7.58132 0.000000 -0.441609 0.014822
9.26415 5.35575 10.10820 0.000000 -0.454660 0.018388
9.26415 5.34155 5.05330 0.000000 0.454659 0.018224
9.26415 8.90697 2.52642 -0.000000 0.441609 0.014845
9.26415 7.13898 7.58132 -0.000000 -0.441571 0.014826
10.80818 8.03008 10.10820 -0.000000 -0.454678 0.018388
10.80818 8.01587 5.05330 -0.000000 0.454672 0.018222
1.54402 0.91144 4.42766 -0.000000 -0.543891 -0.020895
1.54402 4.43721 9.48256 0.000000 0.543947 -0.020962
0.00000 0.01624 1.89368 0.000000 -0.410963 -0.012233
0.00000 10.68106 6.94858 -0.000000 0.410993 -0.012179
0.00000 3.58577 4.42766 -0.000000 -0.543944 -0.020893
0.00000 1.76288 9.48256 0.000000 0.543896 -0.020954
1.54402 2.69056 1.89368 0.000000 -0.410866 -0.012238
1.54402 2.65809 6.94858 -0.000000 0.410890 -0.012189
1.54402 6.26009 4.42766 -0.000000 -0.543945 -0.020893
1.54402 9.78586 9.48256 0.000000 0.543906 -0.020970
0.00000 5.36489 1.89368 0.000000 -0.410898 -0.012241
0.00000 5.33241 6.94858 -0.000000 0.410893 -0.012178
0.00000 8.93442 4.42766 -0.000000 -0.543890 -0.020883
0.00000 7.11153 9.48256 -0.000000 0.543947 -0.020961
1.54402 8.03921 1.89368 0.000000 -0.410891 -0.012252
1.54402 8.00674 6.94858 0.000000 0.410891 -0.012170
4.63208 0.91144 4.42766 -0.000000 -0.543891 -0.020895
4.63208 4.43721 9.48256 -0.000000 0.543947 -0.020962
3.08805 0.01624 1.89368 -0.000000 -0.410963 -0.012233
3.08805 10.68106 6.94858 0.000000 0.410993 -0.012179
3.08805 3.58577 4.42766 0.000000 -0.543944 -0.020893
3.08805 1.76288 9.48256 0.000000 0.543896 -0.020954
4.63208 2.69056 1.89368 -0.000000 -0.410866 -0.012238
4.63208 2.65809 6.94858 0.000000 0.410890 -0.012189
4.63208 6.26009 4.42766 -0.000000 -0.543945 -0.020893
4.63208 9.78586 9.48256 0.000000 0.543906 -0.020970
3.08805 5.36489 1.89368 -0.000000 -0.410898 -0.012241
3.08805 5.33241 6.94858 0.000000 0.410893 -0.012178
3.08805 8.93442 4.42766 0.000000 -0.543890 -0.020883
3.08805 7.11153 9.48256 0.000000 0.543947 -0.020961
4.63208 8.03921 1.89368 0.000000 -0.410891 -0.012252
4.63208 8.00674 6.94858 0.000000 0.410891 -0.012170
7.72012 0.91144 4.42766 -0.000000 -0.543891 -0.020895
7.72012 4.43721 9.48256 0.000000 0.543947 -0.020962
6.17610 0.01624 1.89368 -0.000000 -0.410963 -0.012233
6.17610 10.68106 6.94858 -0.000000 0.410993 -0.012179
6.17610 3.58577 4.42766 -0.000000 -0.543944 -0.020893
6.17610 1.76288 9.48256 -0.000000 0.543896 -0.020954
7.72012 2.69056 1.89368 0.000000 -0.410866 -0.012238
7.72012 2.65809 6.94858 -0.000000 0.410889 -0.012189
7.72012 6.26009 4.42766 0.000000 -0.543945 -0.020893
7.72012 9.78586 9.48256 -0.000000 0.543906 -0.020970
6.17610 5.36489 1.89368 -0.000000 -0.410898 -0.012241
6.17610 5.33241 6.94858 -0.000000 0.410893 -0.012178
6.17610 8.93442 4.42766 0.000000 -0.543890 -0.020883
6.17610 7.11153 9.48256 0.000000 0.543947 -0.020961
7.72012 8.03921 1.89368 -0.000000 -0.410891 -0.012252
7.72012 8.00674 6.94858 -0.000000 0.410891 -0.012170
10.80818 0.91144 4.42766 0.000000 -0.543891 -0.020895
10.80818 4.43721 9.48256 0.000000 0.543947 -0.020962
9.26415 0.01624 1.89368 0.000000 -0.410963 -0.012233
9.26415 10.68106 6.94858 -0.000000 0.410993 -0.012179
9.26415 3.58577 4.42766 0.000000 -0.543944 -0.020893
9.26415 1.76288 9.48256 -0.000000 0.543896 -0.020954
10.80818 2.69056 1.89368 0.000000 -0.410866 -0.012238
10.80818 2.65809 6.94858 0.000000 0.410890 -0.012189
10.80818 6.26009 4.42766 -0.000000 -0.543945 -0.020893
10.80818 9.78586 9.48256 -0.000000 0.543906 -0.020970
9.26415 5.36489 1.89368 0.000000 -0.410898 -0.012241
9.26415 5.33241 6.94858 0.000000 0.410893 -0.012178
9.26415 8.93442 4.42766 -0.000000 -0.543890 -0.020883
9.26415 7.11153 9.48256 0.000000 0.543947 -0.020961
10.80818 8.03921 1.89368 -0.000000 -0.410891 -0.012252
10.80818 8.00674 6.94858 -0.000000 0.410891 -0.012170
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.003651
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -963.87456308 eV
energy without entropy= -963.87456308 energy(sigma->0) = -963.87456308
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0900: real time 0.0908
--------------------------------------------------------------------------------------------------------
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
HAMIL1: cpu time 28.4653: real time 28.5231
LRDIAG: cpu time 1.7248: real time 1.7282
LRDIIS: cpu time 78.3351: real time 78.5005
--------------------------------------------
LOOP: cpu time 108.5255: real time 108.7521
free energy TOTEN = -2838.01362353 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
HAMIL1: cpu time 28.4496: real time 28.4932
LRDIAG: cpu time 1.6983: real time 1.7000
LRDIIS: cpu time 46.6684: real time 46.7843
--------------------------------------------
LOOP: cpu time 76.8164: real time 76.9776
free energy TOTEN = -1861.58408611 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
HAMIL1: cpu time 28.4476: real time 28.5401
LRDIAG: cpu time 1.6812: real time 1.6827
LRDIIS: cpu time 47.8340: real time 47.9171
--------------------------------------------
LOOP: cpu time 77.9627: real time 78.1398
free energy TOTEN = -1865.10646867 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
LRDIAG: cpu time 1.6351: real time 1.6367
LRDIIS: cpu time 49.2372: real time 49.4857
--------------------------------------------
LOOP: cpu time 50.8722: real time 51.1225
free energy TOTEN = -1865.26967629 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
LRDIAG: cpu time 1.6383: real time 1.6400
LRDIIS: cpu time 50.2561: real time 50.3842
--------------------------------------------
LOOP: cpu time 51.8944: real time 52.0242
free energy TOTEN = -1865.27930431 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
LRDIAG: cpu time 1.6383: real time 1.6402
LRDIIS: cpu time 53.8183: real time 53.9999
--------------------------------------------
LOOP: cpu time 55.4565: real time 55.6400
free energy TOTEN = -1865.27967259 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
LRDIAG: cpu time 1.6387: real time 1.6402
LRDIIS: cpu time 57.4531: real time 57.5369
--------------------------------------------
LOOP: cpu time 59.0918: real time 59.1770
free energy TOTEN = -1865.28034155 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
LRDIAG: cpu time 1.6804: real time 1.6822
LRDIIS: cpu time 60.0726: real time 60.1538
--------------------------------------------
LOOP: cpu time 61.7530: real time 61.8361
free energy TOTEN = -1865.28013346 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
LRDIAG: cpu time 1.6852: real time 1.6866
LRDIIS: cpu time 61.1015: real time 61.2212
--------------------------------------------
LOOP: cpu time 62.7868: real time 62.9078
free energy TOTEN = -1865.28032849 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
LRDIAG: cpu time 1.6365: real time 1.6385
LRDIIS: cpu time 61.8037: real time 61.8862
--------------------------------------------
LOOP: cpu time 63.4403: real time 63.5248
free energy TOTEN = -1865.28012185 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
HAMIL1: cpu time 28.5184: real time 28.5572
LRDIAG: cpu time 1.6857: real time 1.6871
LRDIIS: cpu time 77.4587: real time 77.5835
--------------------------------------------
LOOP: cpu time 107.6631: real time 107.8281
free energy TOTEN = -2776.59625671 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
HAMIL1: cpu time 28.6092: real time 28.6480
LRDIAG: cpu time 1.7255: real time 1.7305
LRDIIS: cpu time 46.4590: real time 46.5114
--------------------------------------------
LOOP: cpu time 76.7938: real time 76.8899
free energy TOTEN = -1855.28559985 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
HAMIL1: cpu time 28.5270: real time 28.5953
LRDIAG: cpu time 1.6382: real time 1.6406
LRDIIS: cpu time 48.2135: real time 48.2811
--------------------------------------------
LOOP: cpu time 78.3786: real time 78.5169
free energy TOTEN = -1858.42843338 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
LRDIAG: cpu time 1.6740: real time 1.6757
LRDIIS: cpu time 50.1552: real time 50.2648
--------------------------------------------
LOOP: cpu time 51.8293: real time 51.9406
free energy TOTEN = -1858.64085462 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
LRDIAG: cpu time 1.6364: real time 1.6381
LRDIIS: cpu time 51.4376: real time 51.5106
--------------------------------------------
LOOP: cpu time 53.0740: real time 53.1487
free energy TOTEN = -1858.67803909 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
LRDIAG: cpu time 1.6442: real time 1.6511
LRDIIS: cpu time 54.2220: real time 54.2880
--------------------------------------------
LOOP: cpu time 55.8661: real time 55.9391
free energy TOTEN = -1858.61216333 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
LRDIAG: cpu time 1.6378: real time 1.6396
LRDIIS: cpu time 57.7516: real time 57.8683
--------------------------------------------
LOOP: cpu time 59.3894: real time 59.5079
free energy TOTEN = -1858.63365050 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
LRDIAG: cpu time 1.6826: real time 1.6840
LRDIIS: cpu time 60.7781: real time 60.8854
--------------------------------------------
LOOP: cpu time 62.4607: real time 62.5731
free energy TOTEN = -1858.60011848 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
LRDIAG: cpu time 1.6357: real time 1.6418
LRDIIS: cpu time 61.9628: real time 62.0573
--------------------------------------------
LOOP: cpu time 63.5985: real time 63.6954
free energy TOTEN = -1858.59421910 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
LRDIAG: cpu time 1.6349: real time 1.6372
LRDIIS: cpu time 62.5901: real time 62.6759
--------------------------------------------
LOOP: cpu time 64.2250: real time 64.3131
free energy TOTEN = -1858.59223472 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
HAMIL1: cpu time 28.4175: real time 28.4921
LRDIAG: cpu time 1.7302: real time 1.7321
LRDIIS: cpu time 78.1644: real time 78.2828
--------------------------------------------
LOOP: cpu time 108.3123: real time 108.5073
free energy TOTEN = -2800.44555518 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
HAMIL1: cpu time 28.1827: real time 28.4386
LRDIAG: cpu time 1.7312: real time 1.7336
LRDIIS: cpu time 45.9759: real time 46.0724
--------------------------------------------
LOOP: cpu time 75.8897: real time 76.2446
free energy TOTEN = -1867.04499495 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
HAMIL1: cpu time 28.4141: real time 28.4565
LRDIAG: cpu time 1.6811: real time 1.6834
LRDIIS: cpu time 48.2979: real time 48.3613
--------------------------------------------
LOOP: cpu time 78.3930: real time 78.5011
free energy TOTEN = -1869.96314965 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
LRDIAG: cpu time 1.6348: real time 1.6365
LRDIIS: cpu time 50.0998: real time 50.1745
--------------------------------------------
LOOP: cpu time 51.7346: real time 51.8110
free energy TOTEN = -1869.88895058 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
LRDIAG: cpu time 1.6358: real time 1.6371
LRDIIS: cpu time 51.3724: real time 51.5092
--------------------------------------------
LOOP: cpu time 53.0082: real time 53.1463
free energy TOTEN = -1869.90264939 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
LRDIAG: cpu time 1.6802: real time 1.6820
LRDIIS: cpu time 53.8103: real time 53.9330
--------------------------------------------
LOOP: cpu time 55.4905: real time 55.6150
free energy TOTEN = -1869.93755103 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
LRDIAG: cpu time 1.6349: real time 1.6366
LRDIIS: cpu time 58.3980: real time 58.5033
--------------------------------------------
LOOP: cpu time 60.0329: real time 60.1399
free energy TOTEN = -1869.93123685 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
LRDIAG: cpu time 1.6334: real time 1.6354
LRDIIS: cpu time 61.4251: real time 61.5281
--------------------------------------------
LOOP: cpu time 63.0585: real time 63.1636
free energy TOTEN = -1869.94046571 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
LRDIAG: cpu time 1.6348: real time 1.6362
LRDIIS: cpu time 62.3383: real time 62.4169
--------------------------------------------
LOOP: cpu time 63.9731: real time 64.0530
free energy TOTEN = -1869.94379684 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
LRDIAG: cpu time 1.6759: real time 1.6776
LRDIIS: cpu time 63.0038: real time 63.0941
--------------------------------------------
LOOP: cpu time 64.6798: real time 64.7717
free energy TOTEN = -1869.94104975 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 0.1764: real time 0.1794
HAMIL1: cpu time 16.6693: real time 16.7026
LRDIAG: cpu time 1.6385: real time 1.6402
LRDIIS: cpu time 55.9278: real time 56.1732
LRDIAG: cpu time 1.6990: real time 1.7044
--------------------------------------------
LOOP: cpu time 76.1121: real time 76.4026
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 = -22.50431224
---------------------------------------------------
free energy TOTEN = -22.50431224 eV
energy without entropy = -22.50431224
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 0.1749: real time 0.1755
HAMIL1: cpu time 16.5208: real time 16.5474
LRDIAG: cpu time 1.6914: real time 1.6932
LRDIIS: cpu time 47.1506: real time 47.2482
LRDIAG: cpu time 1.7004: real time 1.7018
--------------------------------------------
LOOP: cpu time 67.2388: real time 67.3667
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 = -23.09544677
---------------------------------------------------
free energy TOTEN = -23.09544677 eV
energy without entropy = -23.09544677
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 0.1752: real time 0.1756
HAMIL1: cpu time 16.5161: real time 16.5428
LRDIAG: cpu time 1.6495: real time 1.6514
LRDIIS: cpu time 47.6244: real time 47.6824
LRDIAG: cpu time 1.6412: real time 1.6433
--------------------------------------------
LOOP: cpu time 67.6070: real time 67.6960
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 = -23.10357805
---------------------------------------------------
free energy TOTEN = -23.10357805 eV
energy without entropy = -23.10357805
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 0.1750: real time 0.1758
HAMIL1: cpu time 16.5472: real time 16.5789
LRDIAG: cpu time 1.6413: real time 1.6452
LRDIIS: cpu time 48.5636: real time 48.6756
LRDIAG: cpu time 1.6751: real time 1.6774
--------------------------------------------
LOOP: cpu time 68.6028: real time 68.7583
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 = -23.10388895
---------------------------------------------------
free energy TOTEN = -23.10388895 eV
energy without entropy = -23.10388895
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 0.1744: real time 0.1746
HAMIL1: cpu time 16.5339: real time 16.6100
LRDIAG: cpu time 1.6377: real time 1.6417
LRDIIS: cpu time 49.1119: real time 49.3614
LRDIAG: cpu time 1.6344: real time 1.6385
--------------------------------------------
LOOP: cpu time 69.0929: real time 69.4305
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 = -23.10390607
---------------------------------------------------
free energy TOTEN = -23.10390607 eV
energy without entropy = -23.10390607
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 0.1746: real time 0.1753
HAMIL1: cpu time 16.5370: real time 16.5767
LRDIAG: cpu time 1.6794: real time 1.6840
LRDIIS: cpu time 50.4971: real time 50.6832
LRDIAG: cpu time 1.6345: real time 1.6379
--------------------------------------------
LOOP: cpu time 70.5232: real time 70.7578
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 = -23.10390734
---------------------------------------------------
free energy TOTEN = -23.10390734 eV
energy without entropy = -23.10390734
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 0.1749: real time 0.1757
HAMIL1: cpu time 16.4968: real time 16.5463
LRDIAG: cpu time 1.6755: real time 1.6795
LRDIIS: cpu time 53.0166: real time 53.1797
LRDIAG: cpu time 1.6384: real time 1.6419
--------------------------------------------
LOOP: cpu time 73.0027: real time 73.2237
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 = -23.10390746
---------------------------------------------------
free energy TOTEN = -23.10390746 eV
energy without entropy = -23.10390746
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 0.1761: real time 0.1769
HAMIL1: cpu time 16.5414: real time 16.6118
LRDIAG: cpu time 1.6778: real time 1.6835
LRDIIS: cpu time 54.0141: real time 54.1910
LRDIAG: cpu time 1.6859: real time 1.6914
--------------------------------------------
LOOP: cpu time 74.0960: real time 74.3556
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 = -23.10390744
---------------------------------------------------
free energy TOTEN = -23.10390744 eV
energy without entropy = -23.10390744
----------------------------------------- Iteration 1( 9) ---------------------------------------
POT+DIJ: cpu time 0.1748: real time 0.1761
HAMIL1: cpu time 16.4878: real time 16.5378
LRDIAG: cpu time 1.6655: real time 1.6723
LRDIIS: cpu time 54.8584: real time 55.0758
LRDIAG: cpu time 1.6350: real time 1.6404
--------------------------------------------
LOOP: cpu time 74.8221: real time 75.1030
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 = -23.10390738
---------------------------------------------------
free energy TOTEN = -23.10390738 eV
energy without entropy = -23.10390738
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 46.208 -0.000 0.000
dielectric tensor component 1 : 7.259 -0.000 0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 0.1837: real time 0.1847
HAMIL1: cpu time 16.4464: real time 16.5536
LRDIAG: cpu time 1.6337: real time 1.6399
LRDIIS: cpu time 55.9095: real time 56.0971
LRDIAG: cpu time 1.6934: real time 1.7002
--------------------------------------------
LOOP: cpu time 75.8674: real time 76.1761
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 = -22.48228219
---------------------------------------------------
free energy TOTEN = -22.48228219 eV
energy without entropy = -22.48228219
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 0.1749: real time 0.1756
HAMIL1: cpu time 16.4072: real time 16.4732
LRDIAG: cpu time 1.6808: real time 1.6867
LRDIIS: cpu time 45.7770: real time 45.9678
LRDIAG: cpu time 1.6985: real time 1.7010
--------------------------------------------
LOOP: cpu time 65.7388: real time 66.0048
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 = -23.07392585
---------------------------------------------------
free energy TOTEN = -23.07392585 eV
energy without entropy = -23.07392585
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 0.1754: real time 0.1760
HAMIL1: cpu time 16.4780: real time 16.5332
LRDIAG: cpu time 1.6888: real time 1.6915
LRDIIS: cpu time 47.9416: real time 48.0007
LRDIAG: cpu time 1.6394: real time 1.6411
--------------------------------------------
LOOP: cpu time 67.9238: real time 68.0431
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 = -23.08199248
---------------------------------------------------
free energy TOTEN = -23.08199248 eV
energy without entropy = -23.08199248
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 0.1753: real time 0.1757
HAMIL1: cpu time 16.3593: real time 16.4016
LRDIAG: cpu time 1.6454: real time 1.6475
LRDIIS: cpu time 48.3536: real time 48.5575
LRDIAG: cpu time 1.6810: real time 1.6828
--------------------------------------------
LOOP: cpu time 68.2152: real time 68.4656
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 = -23.08230045
---------------------------------------------------
free energy TOTEN = -23.08230045 eV
energy without entropy = -23.08230045
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 0.1752: real time 0.1757
HAMIL1: cpu time 16.4708: real time 16.5093
LRDIAG: cpu time 1.6410: real time 1.6420
LRDIIS: cpu time 48.7696: real time 48.9227
LRDIAG: cpu time 1.6407: real time 1.6463
--------------------------------------------
LOOP: cpu time 68.6979: real time 68.8967
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 = -23.08231761
---------------------------------------------------
free energy TOTEN = -23.08231761 eV
energy without entropy = -23.08231761
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 0.1750: real time 0.1755
HAMIL1: cpu time 16.4049: real time 16.4455
LRDIAG: cpu time 1.6442: real time 1.6459
LRDIIS: cpu time 50.5671: real time 50.6631
LRDIAG: cpu time 1.6900: real time 1.6913
--------------------------------------------
LOOP: cpu time 70.4818: real time 70.6219
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 = -23.08231893
---------------------------------------------------
free energy TOTEN = -23.08231893 eV
energy without entropy = -23.08231893
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 0.1758: real time 0.1762
HAMIL1: cpu time 16.4057: real time 16.4277
LRDIAG: cpu time 1.6385: real time 1.6399
LRDIIS: cpu time 52.7906: real time 52.8738
LRDIAG: cpu time 1.6816: real time 1.6831
--------------------------------------------
LOOP: cpu time 72.6928: real time 72.8017
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 = -23.08231906
---------------------------------------------------
free energy TOTEN = -23.08231906 eV
energy without entropy = -23.08231906
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 0.1753: real time 0.1754
HAMIL1: cpu time 16.3706: real time 16.3862
LRDIAG: cpu time 1.6436: real time 1.6451
LRDIIS: cpu time 53.8925: real time 53.9979
LRDIAG: cpu time 1.6386: real time 1.6401
--------------------------------------------
LOOP: cpu time 73.7212: real time 73.8452
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 = -23.08231900
---------------------------------------------------
free energy TOTEN = -23.08231900 eV
energy without entropy = -23.08231900
----------------------------------------- Iteration 2( 9) ---------------------------------------
POT+DIJ: cpu time 0.1757: real time 0.1763
HAMIL1: cpu time 16.4053: real time 16.4329
LRDIAG: cpu time 1.6900: real time 1.6917
LRDIIS: cpu time 54.6203: real time 54.7427
LRDIAG: cpu time 1.6838: real time 1.6854
--------------------------------------------
LOOP: cpu time 74.5757: real time 74.7296
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 = -23.08231898
---------------------------------------------------
free energy TOTEN = -23.08231898 eV
energy without entropy = -23.08231898
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.000 46.165 0.000
dielectric tensor component 2 : 0.000 7.253 0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 0.1857: real time 0.1865
HAMIL1: cpu time 16.4190: real time 16.4424
LRDIAG: cpu time 1.6388: real time 1.6408
LRDIIS: cpu time 56.3551: real time 56.4475
LRDIAG: cpu time 1.7438: real time 1.7453
--------------------------------------------
LOOP: cpu time 76.3430: real time 76.4631
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 = -23.42060440
---------------------------------------------------
free energy TOTEN = -23.42060440 eV
energy without entropy = -23.42060440
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 0.1753: real time 0.1756
HAMIL1: cpu time 16.3967: real time 16.4433
LRDIAG: cpu time 1.6434: real time 1.6450
LRDIIS: cpu time 46.7920: real time 46.8969
LRDIAG: cpu time 1.7344: real time 1.7366
--------------------------------------------
LOOP: cpu time 66.7423: real time 66.8979
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 = -24.14187634
---------------------------------------------------
free energy TOTEN = -24.14187634 eV
energy without entropy = -24.14187634
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 0.1749: real time 0.1754
HAMIL1: cpu time 16.4157: real time 16.4321
LRDIAG: cpu time 1.6429: real time 1.6444
LRDIIS: cpu time 47.7944: real time 47.8654
LRDIAG: cpu time 1.6384: real time 1.6400
--------------------------------------------
LOOP: cpu time 67.6670: real time 67.7580
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 = -24.15136953
---------------------------------------------------
free energy TOTEN = -24.15136953 eV
energy without entropy = -24.15136953
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 0.1756: real time 0.1760
HAMIL1: cpu time 16.5139: real time 16.5302
LRDIAG: cpu time 1.6452: real time 1.6467
LRDIIS: cpu time 48.1920: real time 48.3664
LRDIAG: cpu time 1.6398: real time 1.6421
--------------------------------------------
LOOP: cpu time 68.1671: real time 68.3619
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 = -24.15170523
---------------------------------------------------
free energy TOTEN = -24.15170523 eV
energy without entropy = -24.15170523
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 0.1753: real time 0.1757
HAMIL1: cpu time 16.3828: real time 16.4200
LRDIAG: cpu time 1.6873: real time 1.6888
LRDIIS: cpu time 48.4242: real time 48.4842
LRDIAG: cpu time 1.6373: real time 1.6387
--------------------------------------------
LOOP: cpu time 68.3075: real time 68.4081
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 = -24.15172320
---------------------------------------------------
free energy TOTEN = -24.15172320 eV
energy without entropy = -24.15172320
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 0.2085: real time 0.2089
HAMIL1: cpu time 16.4116: real time 16.4537
LRDIAG: cpu time 1.6521: real time 1.6617
LRDIIS: cpu time 50.2793: real time 50.3546
LRDIAG: cpu time 1.6398: real time 1.6415
--------------------------------------------
LOOP: cpu time 70.1918: real time 70.3210
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 = -24.15172440
---------------------------------------------------
free energy TOTEN = -24.15172440 eV
energy without entropy = -24.15172440
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 0.1754: real time 0.1757
HAMIL1: cpu time 16.4387: real time 16.4609
LRDIAG: cpu time 1.6823: real time 1.6840
LRDIIS: cpu time 52.4485: real time 52.5338
LRDIAG: cpu time 1.6370: real time 1.6396
--------------------------------------------
LOOP: cpu time 72.3826: real time 72.4950
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 = -24.15172449
---------------------------------------------------
free energy TOTEN = -24.15172449 eV
energy without entropy = -24.15172449
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 0.1752: real time 0.1753
HAMIL1: cpu time 16.4841: real time 16.5177
LRDIAG: cpu time 1.6406: real time 1.6422
LRDIIS: cpu time 53.9671: real time 54.0560
LRDIAG: cpu time 1.6840: real time 1.6866
--------------------------------------------
LOOP: cpu time 73.9515: real time 74.0784
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 = -24.15172442
---------------------------------------------------
free energy TOTEN = -24.15172442 eV
energy without entropy = -24.15172442
----------------------------------------- Iteration 3( 9) ---------------------------------------
POT+DIJ: cpu time 0.1752: real time 0.1752
HAMIL1: cpu time 16.5147: real time 16.5318
LRDIAG: cpu time 1.6425: real time 1.6436
LRDIIS: cpu time 54.4199: real time 54.5897
LRDIAG: cpu time 1.6443: real time 1.6472
--------------------------------------------
LOOP: cpu time 74.3973: real time 74.5886
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 = -24.15172446
---------------------------------------------------
free energy TOTEN = -24.15172446 eV
energy without entropy = -24.15172446
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.000 -0.000 48.303
dielectric tensor component 3 : 0.000 -0.000 7.543
--------------------------------------------------------------------------------------------------------
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
------------------------------------------------------
7.259221 0.000001 0.000002
-0.000003 7.253367 -0.000007
0.000004 0.000010 7.543088
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
POT+DIJ: cpu time 0.1853: real time 0.1860
HAMIL1: cpu time 16.4364: real time 16.4774
LRDIAG: cpu time 1.6747: real time 1.6781
LRDIIS: cpu time 55.9226: real time 56.0651
LRDIAG: cpu time 1.7014: real time 1.7025
--------------------------------------------
LOOP: cpu time 75.9211: real time 76.1098
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 = -22.50431224
---------------------------------------------------
free energy TOTEN = -22.50431224 eV
energy without entropy = -22.50431224
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 0.1756: real time 0.1761
HAMIL1: cpu time 16.3519: real time 16.3751
LRDIAG: cpu time 1.6870: real time 1.6885
LRDIIS: cpu time 46.9721: real time 47.0337
LRDIAG: cpu time 1.7006: real time 1.7021
MIXING: cpu time 0.0028: real time 0.0028
--------------------------------------------
LOOP: cpu time 70.0836: real time 70.1786
Broyden mixing:
rms(total) = 0.69657E+00 rms(broyden)= 0.69646E+00
rms(prec ) = 0.82151E+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 = -23.09544677
---------------------------------------------------
free energy TOTEN = -23.09544677 eV
energy without entropy = -23.09544677
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 0.1758: real time 0.1763
HAMIL1: cpu time 16.3817: real time 16.4417
LRDIAG: cpu time 1.6501: real time 1.6522
LRDIIS: cpu time 47.6190: real time 47.6921
LRDIAG: cpu time 1.6526: real time 1.6586
MIXING: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 70.6724: real time 70.8226
Broyden mixing:
rms(total) = 0.41124E+00 rms(broyden)= 0.41124E+00
rms(prec ) = 0.47862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3568
2.3568
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.44035516
-V(xc)+E(xc) XCENC = 0.25290020
PAW double counting = 1.95206637 -1.94991973
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.25293184
---------------------------------------------------
free energy TOTEN = -22.43824015 eV
energy without entropy = -22.43824015
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 0.1758: real time 0.1759
HAMIL1: cpu time 16.4506: real time 16.5087
LRDIAG: cpu time 1.6491: real time 1.6510
LRDIIS: cpu time 47.5202: real time 47.6213
LRDIAG: cpu time 1.6852: real time 1.6874
MIXING: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 70.6984: real time 70.8658
Broyden mixing:
rms(total) = 0.64390E-01 rms(broyden)= 0.64388E-01
rms(prec ) = 0.73150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2126
2.0494 2.3759
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33497920
-V(xc)+E(xc) XCENC = 1.41741858
PAW double counting = 10.43947187 -10.42621527
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.44067529
---------------------------------------------------
free energy TOTEN = -22.34497931 eV
energy without entropy = -22.34497931
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 0.1754: real time 0.1761
HAMIL1: cpu time 16.4145: real time 16.4310
LRDIAG: cpu time 1.6483: real time 1.6498
LRDIIS: cpu time 47.8347: real time 47.9548
LRDIAG: cpu time 1.6795: real time 1.6817
MIXING: cpu time 0.0031: real time 0.0031
--------------------------------------------
LOOP: cpu time 70.9539: real time 71.0995
Broyden mixing:
rms(total) = 0.78657E-02 rms(broyden)= 0.78647E-02
rms(prec ) = 0.85794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0297
1.5386 2.4648 2.0855
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41223949
-V(xc)+E(xc) XCENC = 1.54946756
PAW double counting = 10.36001036 -10.34457960
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53322297
---------------------------------------------------
free energy TOTEN = -22.38056414 eV
energy without entropy = -22.38056414
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 0.1750: real time 0.1753
HAMIL1: cpu time 16.4198: real time 16.4389
LRDIAG: cpu time 1.6998: real time 1.7013
LRDIIS: cpu time 49.5918: real time 49.6539
LRDIAG: cpu time 1.6779: real time 1.6795
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 72.7584: real time 72.8467
Broyden mixing:
rms(total) = 0.37381E-02 rms(broyden)= 0.37378E-02
rms(prec ) = 0.40118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1151
1.0596 3.0348 1.8622 2.5036
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42530261
-V(xc)+E(xc) XCENC = 1.56332138
PAW double counting = 10.14214821 -10.12678393
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53906615
---------------------------------------------------
free energy TOTEN = -22.38568310 eV
energy without entropy = -22.38568310
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 0.2503: real time 0.2538
HAMIL1: cpu time 16.4221: real time 16.4383
LRDIAG: cpu time 1.6510: real time 1.6530
LRDIIS: cpu time 48.4977: real time 48.5617
LRDIAG: cpu time 1.6715: real time 1.6730
MIXING: cpu time 0.0031: real time 0.0031
--------------------------------------------
LOOP: cpu time 71.7264: real time 71.8174
Broyden mixing:
rms(total) = 0.69299E-03 rms(broyden)= 0.69287E-03
rms(prec ) = 0.80823E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8679
2.8434 2.4372 1.9554 1.1826 0.9207
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42896218
-V(xc)+E(xc) XCENC = 1.56983304
PAW double counting = 9.93670903 -9.92145277
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54526243
---------------------------------------------------
free energy TOTEN = -22.38913531 eV
energy without entropy = -22.38913531
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 0.1759: real time 0.1762
HAMIL1: cpu time 16.3746: real time 16.4071
LRDIAG: cpu time 1.6862: real time 1.6878
LRDIIS: cpu time 50.3525: real time 50.5125
LRDIAG: cpu time 1.6542: real time 1.6594
MIXING: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 73.4586: real time 73.6621
Broyden mixing:
rms(total) = 0.20595E-03 rms(broyden)= 0.20591E-03
rms(prec ) = 0.23999E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9015
2.9063 2.4568 2.1112 1.9784 0.9781 0.9781
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43151240
-V(xc)+E(xc) XCENC = 1.57059588
PAW double counting = 9.96233246 -9.94706368
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54335741
---------------------------------------------------
free energy TOTEN = -22.38900514 eV
energy without entropy = -22.38900514
----------------------------------------- Iteration 1( 9) ---------------------------------------
POT+DIJ: cpu time 0.1744: real time 0.1748
HAMIL1: cpu time 16.4769: real time 16.5300
LRDIAG: cpu time 1.6460: real time 1.6475
LRDIIS: cpu time 51.0072: real time 51.1010
LRDIAG: cpu time 1.6391: real time 1.6402
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 74.1621: real time 74.3154
Broyden mixing:
rms(total) = 0.39874E-04 rms(broyden)= 0.39861E-04
rms(prec ) = 0.45549E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8281
2.8879 2.4990 2.3119 1.8934 1.2506 1.0240 0.9297
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43104119
-V(xc)+E(xc) XCENC = 1.57053807
PAW double counting = 9.96377350 -9.94849512
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54384635
---------------------------------------------------
free energy TOTEN = -22.38907109 eV
energy without entropy = -22.38907109
----------------------------------------- Iteration 1( 10) ---------------------------------------
POT+DIJ: cpu time 0.1747: real time 0.1750
HAMIL1: cpu time 16.5078: real time 16.5243
LRDIAG: cpu time 1.6950: real time 1.6963
LRDIIS: cpu time 54.5023: real time 54.6321
LRDIAG: cpu time 1.6368: real time 1.6382
MIXING: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 77.7365: real time 77.8894
Broyden mixing:
rms(total) = 0.19817E-04 rms(broyden)= 0.19815E-04
rms(prec ) = 0.21681E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8789
2.9442 2.6995 2.4567 2.1555 1.8600 1.0042 0.9557 0.9557
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43105799
-V(xc)+E(xc) XCENC = 1.57051953
PAW double counting = 9.96382250 -9.94854495
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54381201
---------------------------------------------------
free energy TOTEN = -22.38907291 eV
energy without entropy = -22.38907291
----------------------------------------- Iteration 1( 11) ---------------------------------------
POT+DIJ: cpu time 0.1746: real time 0.1749
HAMIL1: cpu time 16.4184: real time 16.4428
LRDIAG: cpu time 1.7004: real time 1.7029
LRDIIS: cpu time 56.7864: real time 56.9408
LRDIAG: cpu time 1.6400: real time 1.6415
MIXING: cpu time 0.0036: real time 0.0036
--------------------------------------------
LOOP: cpu time 79.9716: real time 80.1696
Broyden mixing:
rms(total) = 0.74291E-05 rms(broyden)= 0.74284E-05
rms(prec ) = 0.89694E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7934
2.9246 2.7418 2.4398 2.1586 1.9122 1.0716 1.0716 0.9507 0.8701
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43103828
-V(xc)+E(xc) XCENC = 1.57052580
PAW double counting = 9.96483782 -9.94955900
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54384249
---------------------------------------------------
free energy TOTEN = -22.38907615 eV
energy without entropy = -22.38907615
----------------------------------------- Iteration 1( 12) ---------------------------------------
POT+DIJ: cpu time 0.1746: real time 0.1749
HAMIL1: cpu time 16.3916: real time 16.4513
LRDIAG: cpu time 1.6524: real time 1.6539
LRDIIS: cpu time 58.9436: real time 59.0118
LRDIAG: cpu time 1.6410: real time 1.6422
MIXING: cpu time 0.0035: real time 0.0035
--------------------------------------------
LOOP: cpu time 81.9804: real time 82.1152
Broyden mixing:
rms(total) = 0.11599E-05 rms(broyden)= 0.11593E-05
rms(prec ) = 0.12527E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7491
2.9457 2.7164 2.4362 2.1736 1.8867 1.5325 1.0554 0.9464 0.9464 0.8518
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43104784
-V(xc)+E(xc) XCENC = 1.57052534
PAW double counting = 9.96477395 -9.94949540
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54383178
---------------------------------------------------
free energy TOTEN = -22.38907574 eV
energy without entropy = -22.38907574
----------------------------------------- Iteration 1( 13) ---------------------------------------
POT+DIJ: cpu time 0.1744: real time 0.1746
HAMIL1: cpu time 16.5272: real time 16.5433
LRDIAG: cpu time 1.6515: real time 1.6528
LRDIIS: cpu time 60.3507: real time 60.4919
LRDIAG: cpu time 1.6375: real time 1.6388
MIXING: cpu time 0.0036: real time 0.0036
--------------------------------------------
LOOP: cpu time 83.5212: real time 83.6875
Broyden mixing:
rms(total) = 0.92343E-06 rms(broyden)= 0.92337E-06
rms(prec ) = 0.10837E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7298
2.9709 2.7342 2.4438 2.2818 1.9310 1.9310 1.0732 0.9827 0.9827 0.9396
0.7569
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43104886
-V(xc)+E(xc) XCENC = 1.57052618
PAW double counting = 9.96477968 -9.94950113
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54383174
---------------------------------------------------
free energy TOTEN = -22.38907588 eV
energy without entropy = -22.38907588
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 44.380 -0.000 0.000
dielectric tensor component 1 : 7.012 -0.000 0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0560: real time 0.0560
FORNL : cpu time 19.8447: real time 19.8624
STRESS: cpu time 53.5161: real time 53.5716
FORCOR: cpu time 0.1225: real time 0.1225
OFIELD: cpu time 0.0005: real time 0.0005
FORLOC: cpu time 0.0570: real time 0.0570
FORNL : cpu time 19.8791: real time 19.9112
STRESS: cpu time 53.2881: real time 53.4741
FORCOR: cpu time 0.1221: real time 0.1222
OFIELD: cpu time 0.0005: real time 0.0005
FORNLD: cpu time 50.2141: real time 50.2824
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
-0.00102 0.00044 48.33094 ( -0.00003 0.00001 1.90546)
0.00026 0.00060 -0.00010 ( 0.00001 -0.00002 0.00000)
48.33140 -0.00016 0.00043 ( 1.90546 0.00000 -0.00002)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.00001 0.00001 0.57966
0.00000 0.00001 -0.00000
0.57967 -0.00000 0.00001
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.88400 2.52642 2.67749 0.00000 -0.00000 ( 0.21285 4.00000)
1.54402 4.46466 7.58132 2.67749 0.00001 0.00001 ( 0.21285 4.00000)
0.00000 0.00710 10.10820 2.67472 0.00001 -0.00002 ( 0.21280 4.00000)
0.00000 10.69020 5.05330 2.67471 -0.00001 0.00002 ( 0.21280 4.00000)
0.00000 3.55832 2.52642 2.67749 0.00000 0.00000 ( 0.21285 4.00000)
0.00000 1.79033 7.58132 2.67749 -0.00000 0.00001 ( 0.21285 4.00000)
1.54402 2.68143 10.10820 2.67470 0.00001 -0.00002 ( 0.21280 4.00000)
1.54402 2.66722 5.05330 2.67471 0.00001 0.00001 ( 0.21280 4.00000)
1.54402 6.23264 2.52642 2.67750 -0.00000 0.00001 ( 0.21285 4.00000)
1.54402 9.81331 7.58132 2.67748 0.00001 0.00001 ( 0.21285 4.00000)
0.00000 5.35575 10.10820 2.67471 0.00000 -0.00002 ( 0.21280 4.00000)
0.00000 5.34155 5.05330 2.67472 -0.00001 0.00001 ( 0.21280 4.00000)
0.00000 8.90697 2.52642 2.67749 -0.00001 -0.00000 ( 0.21285 4.00000)
0.00000 7.13898 7.58132 2.67747 0.00001 0.00000 ( 0.21285 4.00000)
1.54402 8.03008 10.10820 2.67470 0.00001 -0.00000 ( 0.21280 4.00000)
1.54402 8.01587 5.05330 2.67471 0.00000 0.00001 ( 0.21280 4.00000)
4.63208 0.88400 2.52642 2.67749 0.00001 0.00000 ( 0.21285 4.00000)
4.63208 4.46466 7.58132 2.67748 -0.00001 -0.00001 ( 0.21285 4.00000)
3.08805 0.00710 10.10820 2.67470 -0.00001 0.00000 ( 0.21280 4.00000)
3.08805 10.69020 5.05330 2.67470 -0.00001 -0.00000 ( 0.21280 4.00000)
3.08805 3.55832 2.52642 2.67750 0.00000 0.00000 ( 0.21285 4.00000)
3.08805 1.79033 7.58132 2.67749 0.00001 -0.00001 ( 0.21285 4.00000)
4.63208 2.68143 10.10820 2.67471 -0.00000 0.00002 ( 0.21280 4.00000)
4.63208 2.66722 5.05330 2.67470 -0.00000 0.00002 ( 0.21280 4.00000)
4.63208 6.23264 2.52642 2.67750 -0.00000 0.00000 ( 0.21285 4.00000)
4.63208 9.81331 7.58132 2.67749 -0.00000 -0.00001 ( 0.21285 4.00000)
3.08805 5.35575 10.10820 2.67469 -0.00000 -0.00000 ( 0.21280 4.00000)
3.08805 5.34155 5.05330 2.67471 -0.00001 0.00001 ( 0.21280 4.00000)
3.08805 8.90697 2.52642 2.67749 0.00001 0.00001 ( 0.21285 4.00000)
3.08805 7.13898 7.58132 2.67748 -0.00001 0.00001 ( 0.21285 4.00000)
4.63208 8.03008 10.10820 2.67470 -0.00001 -0.00001 ( 0.21280 4.00000)
4.63208 8.01587 5.05330 2.67470 -0.00000 -0.00001 ( 0.21280 4.00000)
7.72012 0.88400 2.52642 2.67749 0.00001 0.00000 ( 0.21285 4.00000)
7.72012 4.46466 7.58132 2.67749 -0.00001 0.00000 ( 0.21285 4.00000)
6.17610 0.00710 10.10820 2.67472 -0.00000 -0.00001 ( 0.21280 4.00000)
6.17610 10.69020 5.05330 2.67471 -0.00001 0.00001 ( 0.21280 4.00000)
6.17610 3.55832 2.52642 2.67749 -0.00000 -0.00001 ( 0.21285 4.00000)
6.17610 1.79033 7.58132 2.67748 -0.00000 0.00000 ( 0.21285 4.00000)
7.72012 2.68143 10.10820 2.67470 -0.00000 0.00000 ( 0.21280 4.00000)
7.72012 2.66722 5.05330 2.67470 -0.00001 0.00000 ( 0.21280 4.00000)
7.72012 6.23264 2.52642 2.67749 0.00000 0.00001 ( 0.21285 4.00000)
7.72012 9.81331 7.58132 2.67749 -0.00000 0.00001 ( 0.21285 4.00000)
6.17610 5.35575 10.10820 2.67471 -0.00001 0.00001 ( 0.21280 4.00000)
6.17610 5.34155 5.05330 2.67469 0.00000 0.00001 ( 0.21280 4.00000)
6.17610 8.90697 2.52642 2.67748 -0.00001 0.00000 ( 0.21285 4.00000)
6.17610 7.13898 7.58132 2.67748 0.00001 -0.00000 ( 0.21285 4.00000)
7.72012 8.03008 10.10820 2.67470 0.00001 -0.00002 ( 0.21280 4.00000)
7.72012 8.01587 5.05330 2.67471 -0.00000 0.00000 ( 0.21280 4.00000)
10.80818 0.88400 2.52642 2.67749 0.00000 -0.00001 ( 0.21285 4.00000)
10.80818 4.46466 7.58132 2.67748 0.00001 -0.00000 ( 0.21285 4.00000)
9.26415 0.00710 10.10820 2.67470 0.00001 -0.00000 ( 0.21280 4.00000)
9.26415 10.69020 5.05330 2.67469 -0.00000 0.00001 ( 0.21280 4.00000)
9.26415 3.55832 2.52642 2.67749 0.00000 0.00001 ( 0.21285 4.00000)
9.26415 1.79033 7.58132 2.67748 -0.00000 0.00001 ( 0.21285 4.00000)
10.80818 2.68143 10.10820 2.67470 -0.00001 -0.00002 ( 0.21280 4.00000)
10.80818 2.66722 5.05330 2.67471 0.00000 0.00001 ( 0.21280 4.00000)
10.80818 6.23264 2.52642 2.67749 0.00001 0.00000 ( 0.21285 4.00000)
10.80818 9.81331 7.58132 2.67749 -0.00001 -0.00001 ( 0.21285 4.00000)
9.26415 5.35575 10.10820 2.67471 -0.00000 -0.00000 ( 0.21280 4.00000)
9.26415 5.34155 5.05330 2.67469 -0.00001 0.00000 ( 0.21280 4.00000)
9.26415 8.90697 2.52642 2.67749 0.00000 0.00000 ( 0.21285 4.00000)
9.26415 7.13898 7.58132 2.67749 0.00000 0.00000 ( 0.21285 4.00000)
10.80818 8.03008 10.10820 2.67470 -0.00001 0.00001 ( 0.21280 4.00000)
10.80818 8.01587 5.05330 2.67470 -0.00001 0.00002 ( 0.21280 4.00000)
1.54402 0.91144 4.42766 -2.69611 0.00002 -0.00002 ( -0.08975 4.00000)
1.54402 4.43721 9.48256 -2.69615 -0.00000 -0.00001 ( -0.08975 4.00000)
0.00000 0.01624 1.89368 -2.65331 0.00001 0.00000 ( -0.08959 4.00000)
0.00000 10.68106 6.94858 -2.65332 -0.00002 -0.00001 ( -0.08959 4.00000)
0.00000 3.58577 4.42766 -2.69613 -0.00000 -0.00001 ( -0.08975 4.00000)
0.00000 1.76288 9.48256 -2.69615 0.00001 -0.00001 ( -0.08975 4.00000)
1.54402 2.69056 1.89368 -2.65331 0.00001 -0.00000 ( -0.08959 4.00000)
1.54402 2.65809 6.94858 -2.65331 0.00002 -0.00001 ( -0.08959 4.00000)
1.54402 6.26009 4.42766 -2.69612 -0.00001 0.00002 ( -0.08975 4.00000)
1.54402 9.78586 9.48256 -2.69615 0.00004 -0.00000 ( -0.08975 4.00000)
0.00000 5.36489 1.89368 -2.65333 0.00001 0.00003 ( -0.08959 4.00000)
0.00000 5.33241 6.94858 -2.65332 -0.00001 -0.00000 ( -0.08959 4.00000)
0.00000 8.93442 4.42766 -2.69613 0.00000 -0.00001 ( -0.08975 4.00000)
0.00000 7.11153 9.48256 -2.69614 -0.00003 -0.00002 ( -0.08975 4.00000)
1.54402 8.03921 1.89368 -2.65333 0.00002 0.00001 ( -0.08959 4.00000)
1.54402 8.00674 6.94858 -2.65332 0.00002 0.00001 ( -0.08959 4.00000)
4.63208 0.91144 4.42766 -2.69612 -0.00001 -0.00001 ( -0.08975 4.00000)
4.63208 4.43721 9.48256 -2.69613 0.00000 -0.00002 ( -0.08975 4.00000)
3.08805 0.01624 1.89368 -2.65332 0.00002 -0.00001 ( -0.08959 4.00000)
3.08805 10.68106 6.94858 -2.65333 0.00003 -0.00001 ( -0.08959 4.00000)
3.08805 3.58577 4.42766 -2.69612 0.00000 0.00002 ( -0.08975 4.00000)
3.08805 1.76288 9.48256 -2.69615 0.00000 -0.00004 ( -0.08975 4.00000)
4.63208 2.69056 1.89368 -2.65331 0.00000 -0.00001 ( -0.08959 4.00000)
4.63208 2.65809 6.94858 -2.65330 -0.00000 -0.00002 ( -0.08959 4.00000)
4.63208 6.26009 4.42766 -2.69612 0.00000 -0.00000 ( -0.08975 4.00000)
4.63208 9.78586 9.48256 -2.69614 -0.00003 -0.00003 ( -0.08975 4.00000)
3.08805 5.36489 1.89368 -2.65333 -0.00002 0.00001 ( -0.08959 4.00000)
3.08805 5.33241 6.94858 -2.65332 0.00000 -0.00002 ( -0.08959 4.00000)
3.08805 8.93442 4.42766 -2.69614 0.00001 -0.00001 ( -0.08975 4.00000)
3.08805 7.11153 9.48256 -2.69614 0.00001 0.00000 ( -0.08975 4.00000)
4.63208 8.03921 1.89368 -2.65333 -0.00002 -0.00002 ( -0.08959 4.00000)
4.63208 8.00674 6.94858 -2.65333 0.00003 -0.00003 ( -0.08959 4.00000)
7.72012 0.91144 4.42766 -2.69612 -0.00003 0.00001 ( -0.08975 4.00000)
7.72012 4.43721 9.48256 -2.69614 0.00000 -0.00002 ( -0.08975 4.00000)
6.17610 0.01624 1.89368 -2.65333 0.00001 0.00001 ( -0.08959 4.00000)
6.17610 10.68106 6.94858 -2.65334 0.00000 -0.00001 ( -0.08959 4.00000)
6.17610 3.58577 4.42766 -2.69612 0.00001 -0.00002 ( -0.08975 4.00000)
6.17610 1.76288 9.48256 -2.69613 -0.00002 -0.00001 ( -0.08975 4.00000)
7.72012 2.69056 1.89368 -2.65332 -0.00000 0.00002 ( -0.08959 4.00000)
7.72012 2.65809 6.94858 -2.65335 -0.00000 0.00000 ( -0.08959 4.00000)
7.72012 6.26009 4.42766 -2.69612 0.00003 -0.00003 ( -0.08975 4.00000)
7.72012 9.78586 9.48256 -2.69616 0.00000 0.00001 ( -0.08975 4.00000)
6.17610 5.36489 1.89368 -2.65333 -0.00002 -0.00003 ( -0.08959 4.00000)
6.17610 5.33241 6.94858 -2.65334 -0.00000 -0.00001 ( -0.08959 4.00000)
6.17610 8.93442 4.42766 -2.69615 -0.00001 -0.00001 ( -0.08975 4.00000)
6.17610 7.11153 9.48256 -2.69616 0.00002 -0.00000 ( -0.08975 4.00000)
7.72012 8.03921 1.89368 -2.65333 -0.00002 -0.00002 ( -0.08959 4.00000)
7.72012 8.00674 6.94858 -2.65331 -0.00000 0.00000 ( -0.08959 4.00000)
10.80818 0.91144 4.42766 -2.69614 0.00003 -0.00002 ( -0.08975 4.00000)
10.80818 4.43721 9.48256 -2.69614 0.00000 -0.00001 ( -0.08975 4.00000)
9.26415 0.01624 1.89368 -2.65330 -0.00001 -0.00002 ( -0.08959 4.00000)
9.26415 10.68106 6.94858 -2.65331 -0.00002 -0.00000 ( -0.08959 4.00000)
9.26415 3.58577 4.42766 -2.69613 0.00001 -0.00001 ( -0.08975 4.00000)
9.26415 1.76288 9.48256 -2.69614 -0.00000 -0.00001 ( -0.08975 4.00000)
10.80818 2.69056 1.89368 -2.65333 -0.00001 -0.00002 ( -0.08959 4.00000)
10.80818 2.65809 6.94858 -2.65333 0.00002 -0.00002 ( -0.08959 4.00000)
10.80818 6.26009 4.42766 -2.69614 -0.00000 -0.00000 ( -0.08975 4.00000)
10.80818 9.78586 9.48256 -2.69615 -0.00001 -0.00002 ( -0.08975 4.00000)
9.26415 5.36489 1.89368 -2.65332 0.00002 -0.00000 ( -0.08959 4.00000)
9.26415 5.33241 6.94858 -2.65332 -0.00000 0.00001 ( -0.08959 4.00000)
9.26415 8.93442 4.42766 -2.69616 0.00001 0.00001 ( -0.08975 4.00000)
9.26415 7.11153 9.48256 -2.69615 -0.00000 -0.00004 ( -0.08975 4.00000)
10.80818 8.03921 1.89368 -2.65332 -0.00001 0.00002 ( -0.08959 4.00000)
10.80818 8.00674 6.94858 -2.65330 -0.00001 -0.00001 ( -0.08959 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.08747 0.00008 -0.00040
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 0.2286: real time 0.2290
HAMIL1: cpu time 16.3394: real time 16.3589
LRDIAG: cpu time 1.6371: real time 1.6390
LRDIIS: cpu time 56.0437: real time 56.1245
LRDIAG: cpu time 1.6990: real time 1.7003
--------------------------------------------
LOOP: cpu time 75.9485: real time 76.0524
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 = -22.48228219
---------------------------------------------------
free energy TOTEN = -22.48228219 eV
energy without entropy = -22.48228219
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 0.1753: real time 0.1759
HAMIL1: cpu time 16.3667: real time 16.3823
LRDIAG: cpu time 1.6781: real time 1.6802
LRDIIS: cpu time 45.9244: real time 46.0503
LRDIAG: cpu time 1.7013: real time 1.7032
MIXING: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 69.0372: real time 69.1869
Broyden mixing:
rms(total) = 0.69643E+00 rms(broyden)= 0.69612E+00
rms(prec ) = 0.82053E+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 = -23.07392585
---------------------------------------------------
free energy TOTEN = -23.07392585 eV
energy without entropy = -23.07392585
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 0.1752: real time 0.1756
HAMIL1: cpu time 16.3743: real time 16.4153
LRDIAG: cpu time 1.6536: real time 1.6551
LRDIIS: cpu time 47.6692: real time 47.7455
LRDIAG: cpu time 1.6378: real time 1.6387
MIXING: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 70.6818: real time 70.8062
Broyden mixing:
rms(total) = 0.41109E+00 rms(broyden)= 0.41107E+00
rms(prec ) = 0.47806E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3521
2.3521
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43828596
-V(xc)+E(xc) XCENC = 0.25289963
PAW double counting = 1.97897886 -1.97681037
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.24216738
---------------------------------------------------
free energy TOTEN = -22.42538523 eV
energy without entropy = -22.42538523
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 0.2124: real time 0.2128
HAMIL1: cpu time 16.3242: real time 16.4094
LRDIAG: cpu time 1.6515: real time 1.6558
LRDIIS: cpu time 47.9333: real time 48.0451
LRDIAG: cpu time 1.6843: real time 1.6855
MIXING: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 70.9775: real time 71.1840
Broyden mixing:
rms(total) = 0.64728E-01 rms(broyden)= 0.64722E-01
rms(prec ) = 0.73474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1677
1.9384 2.3969
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.31622195
-V(xc)+E(xc) XCENC = 1.41185585
PAW double counting = 10.63140095 -10.61802932
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.44514423
---------------------------------------------------
free energy TOTEN = -22.33613871 eV
energy without entropy = -22.33613871
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 0.1742: real time 0.1745
HAMIL1: cpu time 16.3344: real time 16.3553
LRDIAG: cpu time 1.6495: real time 1.6509
LRDIIS: cpu time 48.0523: real time 48.1194
LRDIAG: cpu time 1.6848: real time 1.6877
MIXING: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 71.0856: real time 71.1826
Broyden mixing:
rms(total) = 0.10063E-01 rms(broyden)= 0.10062E-01
rms(prec ) = 0.11130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0023
1.4402 2.4462 2.1205
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40382424
-V(xc)+E(xc) XCENC = 1.54586485
PAW double counting = 10.69941657 -10.68388196
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52837535
---------------------------------------------------
free energy TOTEN = -22.37080014 eV
energy without entropy = -22.37080014
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 0.1751: real time 0.1752
HAMIL1: cpu time 16.4493: real time 16.4849
LRDIAG: cpu time 1.6896: real time 1.6913
LRDIIS: cpu time 49.5816: real time 49.6561
LRDIAG: cpu time 1.6803: real time 1.6818
MIXING: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 72.7629: real time 72.8939
Broyden mixing:
rms(total) = 0.36712E-02 rms(broyden)= 0.36706E-02
rms(prec ) = 0.39696E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8821
1.0271 1.6394 2.4309 2.4309
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41478140
-V(xc)+E(xc) XCENC = 1.56244927
PAW double counting = 10.46191916 -10.44637881
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54031827
---------------------------------------------------
free energy TOTEN = -22.37711005 eV
energy without entropy = -22.37711005
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 0.1741: real time 0.1742
HAMIL1: cpu time 16.4198: real time 16.4353
LRDIAG: cpu time 1.6494: real time 1.6506
LRDIIS: cpu time 49.4494: real time 49.5222
LRDIAG: cpu time 1.6378: real time 1.6390
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 72.5087: real time 72.6032
Broyden mixing:
rms(total) = 0.13995E-02 rms(broyden)= 0.13993E-02
rms(prec ) = 0.15848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8944
2.8081 2.4269 1.9464 0.9627 1.3278
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41770378
-V(xc)+E(xc) XCENC = 1.56673267
PAW double counting = 10.33871001 -10.32323533
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54373374
---------------------------------------------------
free energy TOTEN = -22.37923017 eV
energy without entropy = -22.37923017
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 0.2129: real time 0.2132
HAMIL1: cpu time 16.4746: real time 16.4957
LRDIAG: cpu time 1.6521: real time 1.6544
LRDIIS: cpu time 50.5207: real time 50.6218
LRDIAG: cpu time 1.6386: real time 1.6401
MIXING: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 73.6773: real time 73.8076
Broyden mixing:
rms(total) = 0.13883E-03 rms(broyden)= 0.13865E-03
rms(prec ) = 0.15613E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7593
2.8473 2.4430 1.9400 1.3485 0.9887 0.9887
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42192957
-V(xc)+E(xc) XCENC = 1.57021626
PAW double counting = 10.28274024 -10.26730037
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54420147
---------------------------------------------------
free energy TOTEN = -22.38047492 eV
energy without entropy = -22.38047492
----------------------------------------- Iteration 2( 9) ---------------------------------------
POT+DIJ: cpu time 0.1738: real time 0.1744
HAMIL1: cpu time 16.3800: real time 16.4004
LRDIAG: cpu time 1.6513: real time 1.6526
LRDIIS: cpu time 52.2767: real time 52.3622
LRDIAG: cpu time 1.6378: real time 1.6393
MIXING: cpu time 0.0039: real time 0.0039
--------------------------------------------
LOOP: cpu time 75.3341: real time 75.4471
Broyden mixing:
rms(total) = 0.83710E-04 rms(broyden)= 0.83686E-04
rms(prec ) = 0.90586E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8188
2.8435 2.3796 2.2194 1.8590 0.9561 1.1210 1.3533
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42176598
-V(xc)+E(xc) XCENC = 1.57021442
PAW double counting = 10.27998168 -10.26454112
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54441608
---------------------------------------------------
free energy TOTEN = -22.38052707 eV
energy without entropy = -22.38052707
----------------------------------------- Iteration 2( 10) ---------------------------------------
POT+DIJ: cpu time 0.1748: real time 0.1751
HAMIL1: cpu time 16.4148: real time 16.4524
LRDIAG: cpu time 1.6540: real time 1.6562
LRDIIS: cpu time 54.2821: real time 54.3586
LRDIAG: cpu time 1.6379: real time 1.6391
MIXING: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 77.3497: real time 77.4750
Broyden mixing:
rms(total) = 0.28390E-04 rms(broyden)= 0.28385E-04
rms(prec ) = 0.34602E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7878
2.8873 2.5644 2.3874 1.9609 0.9905 1.0712 1.2205 1.2205
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42184098
-V(xc)+E(xc) XCENC = 1.57026211
PAW double counting = 10.28260042 -10.26715550
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54440449
---------------------------------------------------
free energy TOTEN = -22.38053845 eV
energy without entropy = -22.38053845
----------------------------------------- Iteration 2( 11) ---------------------------------------
POT+DIJ: cpu time 0.1737: real time 0.1740
HAMIL1: cpu time 16.3423: real time 16.3580
LRDIAG: cpu time 1.6493: real time 1.6508
LRDIIS: cpu time 56.3922: real time 56.4823
LRDIAG: cpu time 1.6389: real time 1.6410
MIXING: cpu time 0.0035: real time 0.0035
--------------------------------------------
LOOP: cpu time 79.3785: real time 79.4918
Broyden mixing:
rms(total) = 0.12791E-04 rms(broyden)= 0.12783E-04
rms(prec ) = 0.15868E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7060
2.8987 2.6109 2.4073 1.9530 1.2772 1.2200 1.2200 0.9746 0.7924
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42177831
-V(xc)+E(xc) XCENC = 1.57024699
PAW double counting = 10.28248566 -10.26704042
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54446045
---------------------------------------------------
free energy TOTEN = -22.38054653 eV
energy without entropy = -22.38054653
----------------------------------------- Iteration 2( 12) ---------------------------------------
POT+DIJ: cpu time 0.1737: real time 0.1743
HAMIL1: cpu time 16.4162: real time 16.4384
LRDIAG: cpu time 1.6901: real time 1.6916
LRDIIS: cpu time 59.2044: real time 59.3416
LRDIAG: cpu time 1.6433: real time 1.6544
MIXING: cpu time 0.0037: real time 0.0037
--------------------------------------------
LOOP: cpu time 82.3391: real time 82.5177
Broyden mixing:
rms(total) = 0.32801E-05 rms(broyden)= 0.32779E-05
rms(prec ) = 0.36160E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7129
2.9021 2.6729 2.4473 2.0951 1.9383 1.2292 1.1398 0.9682 0.9682 0.7678
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42178911
-V(xc)+E(xc) XCENC = 1.57025040
PAW double counting = 10.28264075 -10.26719553
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54445226
---------------------------------------------------
free energy TOTEN = -22.38054575 eV
energy without entropy = -22.38054575
----------------------------------------- Iteration 2( 13) ---------------------------------------
POT+DIJ: cpu time 0.1745: real time 0.1751
HAMIL1: cpu time 16.4052: real time 16.4298
LRDIAG: cpu time 1.7102: real time 1.7213
LRDIIS: cpu time 60.4440: real time 60.5498
LRDIAG: cpu time 1.6806: real time 1.6824
MIXING: cpu time 0.0035: real time 0.0035
--------------------------------------------
LOOP: cpu time 83.6074: real time 83.7548
Broyden mixing:
rms(total) = 0.97320E-06 rms(broyden)= 0.97292E-06
rms(prec ) = 0.11645E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6679
2.9221 2.6746 2.4179 2.1977 1.9128 1.2645 1.1619 0.9772 1.0584 1.0584
0.7017
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42179421
-V(xc)+E(xc) XCENC = 1.57025268
PAW double counting = 10.28279174 -10.26734652
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54445051
---------------------------------------------------
free energy TOTEN = -22.38054682 eV
energy without entropy = -22.38054682
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.000 44.363 0.000
dielectric tensor component 2 : 0.000 7.009 0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0558: real time 0.0558
FORNL : cpu time 19.8741: real time 19.8887
STRESS: cpu time 53.3949: real time 53.4688
FORCOR: cpu time 0.1224: real time 0.1224
OFIELD: cpu time 0.0006: real time 0.0006
FORLOC: cpu time 0.0572: real time 0.0572
FORNL : cpu time 19.8863: real time 19.9072
STRESS: cpu time 53.3802: real time 53.4864
FORCOR: cpu time 0.1222: real time 0.1225
OFIELD: cpu time 0.0006: real time 0.0006
FORNLD: cpu time 50.1478: real time 50.2593
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
0.00011 0.00011 0.00021 ( 0.00000 -0.00000 0.00000)
0.00012 -0.00007 48.88730 ( -0.00000 -0.00002 1.91777)
0.00022 48.88730 0.00020 ( 0.00000 1.91777 -0.00001)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
0.00000 0.00000 0.00000
0.00000 -0.00000 0.58633
0.00000 0.58633 0.00000
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.88400 2.52642 0.00000 2.66726 -0.00003 ( 0.21285 4.00000)
1.54402 4.46466 7.58132 -0.00000 2.66729 0.00004 ( 0.21285 4.00000)
0.00000 0.00710 10.10820 0.00001 2.68618 -0.01607 ( 0.21280 4.00000)
0.00000 10.69020 5.05330 0.00001 2.68618 0.01605 ( 0.21280 4.00000)
0.00000 3.55832 2.52642 0.00000 2.66725 -0.00002 ( 0.21285 4.00000)
0.00000 1.79033 7.58132 0.00002 2.66729 0.00004 ( 0.21285 4.00000)
1.54402 2.68143 10.10820 0.00000 2.68617 -0.01606 ( 0.21280 4.00000)
1.54402 2.66722 5.05330 -0.00001 2.68617 0.01605 ( 0.21280 4.00000)
1.54402 6.23264 2.52642 0.00001 2.66727 -0.00002 ( 0.21285 4.00000)
1.54402 9.81331 7.58132 0.00002 2.66728 0.00003 ( 0.21285 4.00000)
0.00000 5.35575 10.10820 -0.00000 2.68618 -0.01606 ( 0.21280 4.00000)
0.00000 5.34155 5.05330 0.00001 2.68618 0.01607 ( 0.21280 4.00000)
0.00000 8.90697 2.52642 0.00000 2.66726 -0.00002 ( 0.21285 4.00000)
0.00000 7.13898 7.58132 0.00001 2.66728 0.00003 ( 0.21285 4.00000)
1.54402 8.03008 10.10820 0.00001 2.68619 -0.01606 ( 0.21280 4.00000)
1.54402 8.01587 5.05330 -0.00000 2.68617 0.01606 ( 0.21280 4.00000)
4.63208 0.88400 2.52642 0.00000 2.66726 -0.00003 ( 0.21285 4.00000)
4.63208 4.46466 7.58132 -0.00001 2.66729 0.00003 ( 0.21285 4.00000)
3.08805 0.00710 10.10820 0.00001 2.68619 -0.01607 ( 0.21280 4.00000)
3.08805 10.69020 5.05330 0.00000 2.68618 0.01606 ( 0.21280 4.00000)
3.08805 3.55832 2.52642 0.00001 2.66727 -0.00004 ( 0.21285 4.00000)
3.08805 1.79033 7.58132 0.00000 2.66730 0.00003 ( 0.21285 4.00000)
4.63208 2.68143 10.10820 -0.00000 2.68619 -0.01607 ( 0.21280 4.00000)
4.63208 2.66722 5.05330 0.00001 2.68618 0.01607 ( 0.21280 4.00000)
4.63208 6.23264 2.52642 -0.00001 2.66727 -0.00003 ( 0.21285 4.00000)
4.63208 9.81331 7.58132 0.00001 2.66731 0.00004 ( 0.21285 4.00000)
3.08805 5.35575 10.10820 0.00002 2.68618 -0.01606 ( 0.21280 4.00000)
3.08805 5.34155 5.05330 0.00001 2.68619 0.01606 ( 0.21280 4.00000)
3.08805 8.90697 2.52642 0.00001 2.66728 -0.00003 ( 0.21285 4.00000)
3.08805 7.13898 7.58132 0.00000 2.66729 0.00004 ( 0.21285 4.00000)
4.63208 8.03008 10.10820 -0.00002 2.68617 -0.01607 ( 0.21280 4.00000)
4.63208 8.01587 5.05330 0.00001 2.68618 0.01606 ( 0.21280 4.00000)
7.72012 0.88400 2.52642 -0.00001 2.66729 -0.00002 ( 0.21285 4.00000)
7.72012 4.46466 7.58132 -0.00001 2.66729 0.00002 ( 0.21285 4.00000)
6.17610 0.00710 10.10820 -0.00002 2.68618 -0.01607 ( 0.21280 4.00000)
6.17610 10.69020 5.05330 -0.00001 2.68619 0.01607 ( 0.21280 4.00000)
6.17610 3.55832 2.52642 0.00000 2.66729 -0.00002 ( 0.21285 4.00000)
6.17610 1.79033 7.58132 -0.00001 2.66731 0.00003 ( 0.21285 4.00000)
7.72012 2.68143 10.10820 -0.00000 2.68619 -0.01607 ( 0.21280 4.00000)
7.72012 2.66722 5.05330 -0.00003 2.68617 0.01606 ( 0.21280 4.00000)
7.72012 6.23264 2.52642 -0.00001 2.66727 -0.00002 ( 0.21285 4.00000)
7.72012 9.81331 7.58132 -0.00000 2.66731 0.00003 ( 0.21285 4.00000)
6.17610 5.35575 10.10820 0.00000 2.68618 -0.01605 ( 0.21280 4.00000)
6.17610 5.34155 5.05330 0.00000 2.68618 0.01607 ( 0.21280 4.00000)
6.17610 8.90697 2.52642 0.00000 2.66726 -0.00002 ( 0.21285 4.00000)
6.17610 7.13898 7.58132 0.00000 2.66730 0.00002 ( 0.21285 4.00000)
7.72012 8.03008 10.10820 0.00001 2.68618 -0.01606 ( 0.21280 4.00000)
7.72012 8.01587 5.05330 -0.00000 2.68616 0.01605 ( 0.21280 4.00000)
10.80818 0.88400 2.52642 -0.00000 2.66728 -0.00003 ( 0.21285 4.00000)
10.80818 4.46466 7.58132 0.00002 2.66730 0.00004 ( 0.21285 4.00000)
9.26415 0.00710 10.10820 0.00000 2.68619 -0.01606 ( 0.21280 4.00000)
9.26415 10.69020 5.05330 -0.00000 2.68619 0.01607 ( 0.21280 4.00000)
9.26415 3.55832 2.52642 0.00000 2.66728 -0.00005 ( 0.21285 4.00000)
9.26415 1.79033 7.58132 -0.00001 2.66729 0.00004 ( 0.21285 4.00000)
10.80818 2.68143 10.10820 -0.00000 2.68618 -0.01605 ( 0.21280 4.00000)
10.80818 2.66722 5.05330 0.00002 2.68618 0.01605 ( 0.21280 4.00000)
10.80818 6.23264 2.52642 0.00001 2.66726 -0.00002 ( 0.21285 4.00000)
10.80818 9.81331 7.58132 0.00000 2.66730 0.00004 ( 0.21285 4.00000)
9.26415 5.35575 10.10820 0.00001 2.68621 -0.01609 ( 0.21280 4.00000)
9.26415 5.34155 5.05330 -0.00000 2.68619 0.01605 ( 0.21280 4.00000)
9.26415 8.90697 2.52642 -0.00000 2.66726 -0.00003 ( 0.21285 4.00000)
9.26415 7.13898 7.58132 0.00000 2.66731 0.00004 ( 0.21285 4.00000)
10.80818 8.03008 10.10820 0.00000 2.68618 -0.01608 ( 0.21280 4.00000)
10.80818 8.01587 5.05330 0.00001 2.68619 0.01606 ( 0.21280 4.00000)
1.54402 0.91144 4.42766 0.00000 -2.69855 -0.00514 ( -0.08975 4.00000)
1.54402 4.43721 9.48256 -0.00003 -2.69856 0.00511 ( -0.08975 4.00000)
0.00000 0.01624 1.89368 -0.00002 -2.65083 -0.01023 ( -0.08959 4.00000)
0.00000 10.68106 6.94858 0.00000 -2.65094 0.01027 ( -0.08959 4.00000)
0.00000 3.58577 4.42766 0.00000 -2.69856 -0.00512 ( -0.08975 4.00000)
0.00000 1.76288 9.48256 0.00002 -2.69856 0.00513 ( -0.08975 4.00000)
1.54402 2.69056 1.89368 -0.00003 -2.65089 -0.01027 ( -0.08959 4.00000)
1.54402 2.65809 6.94858 -0.00001 -2.65095 0.01021 ( -0.08959 4.00000)
1.54402 6.26009 4.42766 -0.00001 -2.69853 -0.00511 ( -0.08975 4.00000)
1.54402 9.78586 9.48256 0.00001 -2.69859 0.00515 ( -0.08975 4.00000)
0.00000 5.36489 1.89368 -0.00002 -2.65084 -0.01024 ( -0.08959 4.00000)
0.00000 5.33241 6.94858 -0.00001 -2.65094 0.01027 ( -0.08959 4.00000)
0.00000 8.93442 4.42766 -0.00000 -2.69853 -0.00513 ( -0.08975 4.00000)
0.00000 7.11153 9.48256 0.00000 -2.69854 0.00512 ( -0.08975 4.00000)
1.54402 8.03921 1.89368 -0.00001 -2.65084 -0.01024 ( -0.08959 4.00000)
1.54402 8.00674 6.94858 0.00003 -2.65093 0.01024 ( -0.08959 4.00000)
4.63208 0.91144 4.42766 0.00000 -2.69857 -0.00512 ( -0.08975 4.00000)
4.63208 4.43721 9.48256 -0.00000 -2.69858 0.00514 ( -0.08975 4.00000)
3.08805 0.01624 1.89368 -0.00000 -2.65085 -0.01026 ( -0.08959 4.00000)
3.08805 10.68106 6.94858 0.00001 -2.65094 0.01026 ( -0.08959 4.00000)
3.08805 3.58577 4.42766 0.00001 -2.69852 -0.00514 ( -0.08975 4.00000)
3.08805 1.76288 9.48256 -0.00000 -2.69855 0.00516 ( -0.08975 4.00000)
4.63208 2.69056 1.89368 0.00000 -2.65086 -0.01027 ( -0.08959 4.00000)
4.63208 2.65809 6.94858 0.00001 -2.65094 0.01025 ( -0.08959 4.00000)
4.63208 6.26009 4.42766 0.00000 -2.69853 -0.00511 ( -0.08975 4.00000)
4.63208 9.78586 9.48256 -0.00000 -2.69855 0.00511 ( -0.08975 4.00000)
3.08805 5.36489 1.89368 -0.00002 -2.65088 -0.01028 ( -0.08959 4.00000)
3.08805 5.33241 6.94858 0.00001 -2.65094 0.01028 ( -0.08959 4.00000)
3.08805 8.93442 4.42766 0.00002 -2.69853 -0.00511 ( -0.08975 4.00000)
3.08805 7.11153 9.48256 0.00003 -2.69856 0.00514 ( -0.08975 4.00000)
4.63208 8.03921 1.89368 -0.00004 -2.65083 -0.01024 ( -0.08959 4.00000)
4.63208 8.00674 6.94858 0.00002 -2.65092 0.01028 ( -0.08959 4.00000)
7.72012 0.91144 4.42766 -0.00002 -2.69853 -0.00513 ( -0.08975 4.00000)
7.72012 4.43721 9.48256 0.00000 -2.69858 0.00515 ( -0.08975 4.00000)
6.17610 0.01624 1.89368 -0.00002 -2.65083 -0.01028 ( -0.08959 4.00000)
6.17610 10.68106 6.94858 -0.00002 -2.65090 0.01026 ( -0.08959 4.00000)
6.17610 3.58577 4.42766 0.00000 -2.69855 -0.00512 ( -0.08975 4.00000)
6.17610 1.76288 9.48256 -0.00001 -2.69854 0.00512 ( -0.08975 4.00000)
7.72012 2.69056 1.89368 -0.00001 -2.65082 -0.01026 ( -0.08959 4.00000)
7.72012 2.65809 6.94858 -0.00002 -2.65091 0.01027 ( -0.08959 4.00000)
7.72012 6.26009 4.42766 0.00000 -2.69855 -0.00513 ( -0.08975 4.00000)
7.72012 9.78586 9.48256 0.00002 -2.69857 0.00510 ( -0.08975 4.00000)
6.17610 5.36489 1.89368 -0.00001 -2.65083 -0.01024 ( -0.08959 4.00000)
6.17610 5.33241 6.94858 0.00000 -2.65092 0.01026 ( -0.08959 4.00000)
6.17610 8.93442 4.42766 -0.00000 -2.69856 -0.00513 ( -0.08975 4.00000)
6.17610 7.11153 9.48256 -0.00001 -2.69855 0.00515 ( -0.08975 4.00000)
7.72012 8.03921 1.89368 -0.00001 -2.65086 -0.01028 ( -0.08959 4.00000)
7.72012 8.00674 6.94858 -0.00004 -2.65091 0.01024 ( -0.08959 4.00000)
10.80818 0.91144 4.42766 0.00001 -2.69855 -0.00512 ( -0.08975 4.00000)
10.80818 4.43721 9.48256 0.00000 -2.69854 0.00511 ( -0.08975 4.00000)
9.26415 0.01624 1.89368 0.00000 -2.65083 -0.01027 ( -0.08959 4.00000)
9.26415 10.68106 6.94858 -0.00001 -2.65090 0.01025 ( -0.08959 4.00000)
9.26415 3.58577 4.42766 0.00000 -2.69856 -0.00514 ( -0.08975 4.00000)
9.26415 1.76288 9.48256 0.00001 -2.69856 0.00512 ( -0.08975 4.00000)
10.80818 2.69056 1.89368 -0.00002 -2.65085 -0.01025 ( -0.08959 4.00000)
10.80818 2.65809 6.94858 -0.00001 -2.65091 0.01028 ( -0.08959 4.00000)
10.80818 6.26009 4.42766 0.00001 -2.69857 -0.00513 ( -0.08975 4.00000)
10.80818 9.78586 9.48256 0.00000 -2.69854 0.00514 ( -0.08975 4.00000)
9.26415 5.36489 1.89368 0.00003 -2.65084 -0.01026 ( -0.08959 4.00000)
9.26415 5.33241 6.94858 -0.00002 -2.65089 0.01021 ( -0.08959 4.00000)
9.26415 8.93442 4.42766 -0.00001 -2.69852 -0.00513 ( -0.08975 4.00000)
9.26415 7.11153 9.48256 -0.00001 -2.69856 0.00513 ( -0.08975 4.00000)
10.80818 8.03921 1.89368 0.00001 -2.65084 -0.01029 ( -0.08959 4.00000)
10.80818 8.00674 6.94858 -0.00002 -2.65094 0.01027 ( -0.08959 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00010 0.12895 0.00005
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 0.1833: real time 0.1837
HAMIL1: cpu time 16.3883: real time 16.4488
LRDIAG: cpu time 1.6399: real time 1.6416
LRDIIS: cpu time 56.1321: real time 56.2252
LRDIAG: cpu time 1.7415: real time 1.7430
--------------------------------------------
LOOP: cpu time 76.0858: real time 76.2430
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 = -23.42060440
---------------------------------------------------
free energy TOTEN = -23.42060440 eV
energy without entropy = -23.42060440
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 0.1751: real time 0.1755
HAMIL1: cpu time 16.4574: real time 16.4947
LRDIAG: cpu time 1.6469: real time 1.6486
LRDIIS: cpu time 46.8046: real time 46.8815
LRDIAG: cpu time 1.7349: real time 1.7382
MIXING: cpu time 0.0028: real time 0.0028
--------------------------------------------
LOOP: cpu time 70.0841: real time 70.2170
Broyden mixing:
rms(total) = 0.70085E+00 rms(broyden)= 0.70045E+00
rms(prec ) = 0.82269E+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 = -24.14187634
---------------------------------------------------
free energy TOTEN = -24.14187634 eV
energy without entropy = -24.14187634
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 0.1733: real time 0.1740
HAMIL1: cpu time 16.3736: real time 16.4100
LRDIAG: cpu time 1.6494: real time 1.6513
LRDIIS: cpu time 46.7178: real time 46.7994
LRDIAG: cpu time 1.6372: real time 1.6390
MIXING: cpu time 0.0027: real time 0.0027
--------------------------------------------
LOOP: cpu time 69.7233: real time 69.8800
Broyden mixing:
rms(total) = 0.41497E+00 rms(broyden)= 0.41494E+00
rms(prec ) = 0.48117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3722
2.3722
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43522754
-V(xc)+E(xc) XCENC = 0.25518248
PAW double counting = 1.95213014 -1.94975241
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.34050581
---------------------------------------------------
free energy TOTEN = -23.51817313 eV
energy without entropy = -23.51817313
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 0.1737: real time 0.1742
HAMIL1: cpu time 16.3194: real time 16.3614
LRDIAG: cpu time 1.6480: real time 1.6497
LRDIIS: cpu time 48.0650: real time 48.2092
LRDIAG: cpu time 1.6380: real time 1.6396
MIXING: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 71.0666: real time 71.2596
Broyden mixing:
rms(total) = 0.62721E-01 rms(broyden)= 0.62717E-01
rms(prec ) = 0.71357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1887
1.9826 2.3949
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.33591848
-V(xc)+E(xc) XCENC = 1.44181609
PAW double counting = 10.68358260 -10.66892628
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.55663147
---------------------------------------------------
free energy TOTEN = -23.43607754 eV
energy without entropy = -23.43607754
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 0.1729: real time 0.1733
HAMIL1: cpu time 16.4466: real time 16.4616
LRDIAG: cpu time 1.6741: real time 1.6776
LRDIIS: cpu time 48.0846: real time 48.1668
LRDIAG: cpu time 1.6406: real time 1.6421
MIXING: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 71.2270: real time 71.3335
Broyden mixing:
rms(total) = 0.94504E-02 rms(broyden)= 0.94486E-02
rms(prec ) = 0.10452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9962
1.4347 2.4367 2.1174
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41175935
-V(xc)+E(xc) XCENC = 1.56712314
PAW double counting = 10.75919300 -10.74241844
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.64059213
---------------------------------------------------
free energy TOTEN = -23.46845377 eV
energy without entropy = -23.46845377
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 0.1735: real time 0.1740
HAMIL1: cpu time 16.3756: real time 16.4972
LRDIAG: cpu time 1.6529: real time 1.6545
LRDIIS: cpu time 49.3113: real time 49.4061
LRDIAG: cpu time 1.6417: real time 1.6438
MIXING: cpu time 0.0028: real time 0.0028
--------------------------------------------
LOOP: cpu time 72.4188: real time 72.6432
Broyden mixing:
rms(total) = 0.38216E-02 rms(broyden)= 0.38209E-02
rms(prec ) = 0.41538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9128
1.0245 1.7000 2.4634 2.4634
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42225509
-V(xc)+E(xc) XCENC = 1.58183435
PAW double counting = 10.54573481 -10.52897262
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65039969
---------------------------------------------------
free energy TOTEN = -23.47405824 eV
energy without entropy = -23.47405824
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 0.1743: real time 0.1745
HAMIL1: cpu time 16.5120: real time 16.5358
LRDIAG: cpu time 1.6524: real time 1.6538
LRDIIS: cpu time 48.8888: real time 48.9758
LRDIAG: cpu time 1.6391: real time 1.6425
MIXING: cpu time 0.0031: real time 0.0031
--------------------------------------------
LOOP: cpu time 72.0823: real time 72.2025
Broyden mixing:
rms(total) = 0.12523E-02 rms(broyden)= 0.12521E-02
rms(prec ) = 0.14432E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8878
2.7896 2.4231 1.9617 0.9669 1.2974
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42578660
-V(xc)+E(xc) XCENC = 1.58671109
PAW double counting = 10.41697694 -10.40028658
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65401277
---------------------------------------------------
free energy TOTEN = -23.47639791 eV
energy without entropy = -23.47639791
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 0.1737: real time 0.1738
HAMIL1: cpu time 16.4412: real time 16.5178
LRDIAG: cpu time 1.6493: real time 1.6504
LRDIIS: cpu time 49.6251: real time 49.7169
LRDIAG: cpu time 1.6381: real time 1.6395
MIXING: cpu time 0.0031: real time 0.0031
--------------------------------------------
LOOP: cpu time 72.7054: real time 72.9487
Broyden mixing:
rms(total) = 0.18257E-03 rms(broyden)= 0.18240E-03
rms(prec ) = 0.20594E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7973
2.8641 2.4570 1.9166 1.3924 1.0770 1.0770
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42998063
-V(xc)+E(xc) XCENC = 1.58995210
PAW double counting = 10.37195036 -10.35528761
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65410797
---------------------------------------------------
free energy TOTEN = -23.47747374 eV
energy without entropy = -23.47747374
----------------------------------------- Iteration 3( 9) ---------------------------------------
POT+DIJ: cpu time 0.1742: real time 0.1746
HAMIL1: cpu time 16.4828: real time 16.4991
LRDIAG: cpu time 1.6480: real time 1.6495
LRDIIS: cpu time 51.1575: real time 51.3013
LRDIAG: cpu time 1.6802: real time 1.6819
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 74.3973: real time 74.5647
Broyden mixing:
rms(total) = 0.92656E-04 rms(broyden)= 0.92634E-04
rms(prec ) = 0.99840E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8065
2.8602 2.4105 2.2047 1.8540 1.2617 0.9444 1.1098
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42970141
-V(xc)+E(xc) XCENC = 1.58994603
PAW double counting = 10.36870236 -10.35203781
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65445786
---------------------------------------------------
free energy TOTEN = -23.47754868 eV
energy without entropy = -23.47754868
----------------------------------------- Iteration 3( 10) ---------------------------------------
POT+DIJ: cpu time 0.1742: real time 0.1745
HAMIL1: cpu time 16.3792: real time 16.3992
LRDIAG: cpu time 1.6533: real time 1.6546
LRDIIS: cpu time 53.4338: real time 53.5207
LRDIAG: cpu time 1.6823: real time 1.6842
MIXING: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 76.5211: real time 76.6680
Broyden mixing:
rms(total) = 0.26398E-04 rms(broyden)= 0.26390E-04
rms(prec ) = 0.30604E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8119
2.9427 2.5607 2.3635 2.0160 0.9987 0.9987 1.3074 1.3074
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42984552
-V(xc)+E(xc) XCENC = 1.59000880
PAW double counting = 10.37168255 -10.35501437
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65438832
---------------------------------------------------
free energy TOTEN = -23.47755687 eV
energy without entropy = -23.47755687
----------------------------------------- Iteration 3( 11) ---------------------------------------
POT+DIJ: cpu time 0.1738: real time 0.1741
HAMIL1: cpu time 16.4607: real time 16.4788
LRDIAG: cpu time 1.7065: real time 1.7123
LRDIIS: cpu time 54.9479: real time 55.0423
LRDIAG: cpu time 1.6780: real time 1.6801
MIXING: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 78.1689: real time 78.3034
Broyden mixing:
rms(total) = 0.14943E-04 rms(broyden)= 0.14941E-04
rms(prec ) = 0.18263E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7089
2.9206 2.6384 2.4256 1.9648 1.3612 1.3036 1.0543 0.9796 0.7317
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42977821
-V(xc)+E(xc) XCENC = 1.58999617
PAW double counting = 10.37222641 -10.35555709
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65445108
---------------------------------------------------
free energy TOTEN = -23.47756380 eV
energy without entropy = -23.47756380
----------------------------------------- Iteration 3( 12) ---------------------------------------
POT+DIJ: cpu time 0.1741: real time 0.1744
HAMIL1: cpu time 16.5292: real time 16.5827
LRDIAG: cpu time 1.6494: real time 1.6509
LRDIIS: cpu time 57.9127: real time 58.1042
LRDIAG: cpu time 1.6829: real time 1.6847
MIXING: cpu time 0.0035: real time 0.0035
--------------------------------------------
LOOP: cpu time 81.1505: real time 81.4022
Broyden mixing:
rms(total) = 0.46204E-05 rms(broyden)= 0.46196E-05
rms(prec ) = 0.53093E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7448
2.9767 2.6563 2.4765 2.1650 1.8885 1.3199 0.9623 0.9623 1.0202 1.0202
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42979908
-V(xc)+E(xc) XCENC = 1.58999918
PAW double counting = 10.37241006 -10.35574086
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65443181
---------------------------------------------------
free energy TOTEN = -23.47756252 eV
energy without entropy = -23.47756252
----------------------------------------- Iteration 3( 13) ---------------------------------------
POT+DIJ: cpu time 0.1733: real time 0.1737
HAMIL1: cpu time 16.4011: real time 16.4179
LRDIAG: cpu time 1.7188: real time 1.7244
LRDIIS: cpu time 59.7634: real time 59.8551
LRDIAG: cpu time 1.6857: real time 1.6871
MIXING: cpu time 0.0037: real time 0.0037
--------------------------------------------
LOOP: cpu time 82.9798: real time 83.1008
Broyden mixing:
rms(total) = 0.27379E-05 rms(broyden)= 0.27378E-05
rms(prec ) = 0.34341E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7105
3.0336 2.7570 2.4141 2.3005 1.9324 1.3137 1.3137 1.0170 1.0170 0.9501
0.7667
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42980643
-V(xc)+E(xc) XCENC = 1.59000236
PAW double counting = 10.37258003 -10.35591089
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65442797
---------------------------------------------------
free energy TOTEN = -23.47756290 eV
energy without entropy = -23.47756290
----------------------------------------- Iteration 3( 14) ---------------------------------------
POT+DIJ: cpu time 0.1733: real time 0.1736
HAMIL1: cpu time 16.4439: real time 16.4689
LRDIAG: cpu time 1.6522: real time 1.6539
LRDIIS: cpu time 61.4127: real time 61.5183
LRDIAG: cpu time 1.6377: real time 1.6386
MIXING: cpu time 0.0037: real time 0.0037
--------------------------------------------
LOOP: cpu time 84.5940: real time 84.7319
Broyden mixing:
rms(total) = 0.55905E-06 rms(broyden)= 0.55769E-06
rms(prec ) = 0.64327E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6673
2.9988 2.7613 2.3856 2.3856 1.9523 1.4039 1.1593 1.1593 1.1656 0.9704
0.8743 0.7910
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42980674
-V(xc)+E(xc) XCENC = 1.59000142
PAW double counting = 10.37256983 -10.35590074
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.65442656
---------------------------------------------------
free energy TOTEN = -23.47756280 eV
energy without entropy = -23.47756280
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.000 -0.000 46.557
dielectric tensor component 3 : 0.000 -0.000 7.306
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0561: real time 0.0561
FORNL : cpu time 19.8602: real time 19.8750
STRESS: cpu time 53.4692: real time 53.6582
FORCOR: cpu time 0.1221: real time 0.1222
OFIELD: cpu time 0.0006: real time 0.0006
FORLOC: cpu time 0.0563: real time 0.0563
FORNL : cpu time 19.9087: real time 19.9637
STRESS: cpu time 53.5163: real time 53.6273
FORCOR: cpu time 0.1221: real time 0.1222
OFIELD: cpu time 0.0006: real time 0.0006
FORNLD: cpu time 50.0358: real time 50.1749
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
43.16943 0.00001 0.00016 ( 1.94022 0.00000 -0.00000)
0.00001 43.79937 -0.00017 ( 0.00000 1.95215 -0.00000)
0.00019 -0.00027-81.60134 ( -0.00000 -0.00000 -3.82719)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.51776 0.00000 0.00000
0.00000 0.52531 -0.00000
0.00000 -0.00000 -0.97869
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.88400 2.52642 0.00000 0.00760 2.62989 ( 0.21285 4.00000)
1.54402 4.46466 7.58132 -0.00000 -0.00761 2.62989 ( 0.21285 4.00000)
0.00000 0.00710 10.10820 0.00000 0.01136 2.90907 ( 0.21280 4.00000)
0.00000 10.69020 5.05330 -0.00000 -0.01134 2.90907 ( 0.21280 4.00000)
0.00000 3.55832 2.52642 0.00000 0.00758 2.62992 ( 0.21285 4.00000)
0.00000 1.79033 7.58132 -0.00002 -0.00761 2.62990 ( 0.21285 4.00000)
1.54402 2.68143 10.10820 0.00000 0.01137 2.90908 ( 0.21280 4.00000)
1.54402 2.66722 5.05330 -0.00001 -0.01133 2.90906 ( 0.21280 4.00000)
1.54402 6.23264 2.52642 0.00002 0.00761 2.62990 ( 0.21285 4.00000)
1.54402 9.81331 7.58132 -0.00002 -0.00759 2.62991 ( 0.21285 4.00000)
0.00000 5.35575 10.10820 0.00001 0.01136 2.90907 ( 0.21280 4.00000)
0.00000 5.34155 5.05330 -0.00001 -0.01136 2.90906 ( 0.21280 4.00000)
0.00000 8.90697 2.52642 0.00001 0.00761 2.62992 ( 0.21285 4.00000)
0.00000 7.13898 7.58132 0.00001 -0.00758 2.62993 ( 0.21285 4.00000)
1.54402 8.03008 10.10820 -0.00001 0.01135 2.90907 ( 0.21280 4.00000)
1.54402 8.01587 5.05330 0.00001 -0.01135 2.90909 ( 0.21280 4.00000)
4.63208 0.88400 2.52642 0.00000 0.00758 2.62991 ( 0.21285 4.00000)
4.63208 4.46466 7.58132 -0.00001 -0.00760 2.62991 ( 0.21285 4.00000)
3.08805 0.00710 10.10820 -0.00001 0.01136 2.90907 ( 0.21280 4.00000)
3.08805 10.69020 5.05330 0.00000 -0.01135 2.90907 ( 0.21280 4.00000)
3.08805 3.55832 2.52642 -0.00001 0.00760 2.62990 ( 0.21285 4.00000)
3.08805 1.79033 7.58132 0.00001 -0.00761 2.62990 ( 0.21285 4.00000)
4.63208 2.68143 10.10820 0.00001 0.01136 2.90906 ( 0.21280 4.00000)
4.63208 2.66722 5.05330 0.00001 -0.01132 2.90909 ( 0.21280 4.00000)
4.63208 6.23264 2.52642 -0.00000 0.00760 2.62991 ( 0.21285 4.00000)
4.63208 9.81331 7.58132 0.00001 -0.00760 2.62990 ( 0.21285 4.00000)
3.08805 5.35575 10.10820 0.00001 0.01135 2.90907 ( 0.21280 4.00000)
3.08805 5.34155 5.05330 0.00001 -0.01133 2.90910 ( 0.21280 4.00000)
3.08805 8.90697 2.52642 -0.00001 0.00761 2.62989 ( 0.21285 4.00000)
3.08805 7.13898 7.58132 -0.00002 -0.00760 2.62991 ( 0.21285 4.00000)
4.63208 8.03008 10.10820 -0.00001 0.01136 2.90906 ( 0.21280 4.00000)
4.63208 8.01587 5.05330 0.00000 -0.01134 2.90907 ( 0.21280 4.00000)
7.72012 0.88400 2.52642 0.00000 0.00760 2.62992 ( 0.21285 4.00000)
7.72012 4.46466 7.58132 -0.00002 -0.00762 2.62992 ( 0.21285 4.00000)
6.17610 0.00710 10.10820 -0.00001 0.01136 2.90906 ( 0.21280 4.00000)
6.17610 10.69020 5.05330 -0.00001 -0.01134 2.90909 ( 0.21280 4.00000)
6.17610 3.55832 2.52642 0.00000 0.00761 2.62993 ( 0.21285 4.00000)
6.17610 1.79033 7.58132 -0.00000 -0.00761 2.62992 ( 0.21285 4.00000)
7.72012 2.68143 10.10820 -0.00001 0.01134 2.90907 ( 0.21280 4.00000)
7.72012 2.66722 5.05330 0.00001 -0.01134 2.90910 ( 0.21280 4.00000)
7.72012 6.23264 2.52642 0.00000 0.00761 2.62992 ( 0.21285 4.00000)
7.72012 9.81331 7.58132 -0.00001 -0.00761 2.62990 ( 0.21285 4.00000)
6.17610 5.35575 10.10820 -0.00002 0.01134 2.90907 ( 0.21280 4.00000)
6.17610 5.34155 5.05330 0.00000 -0.01135 2.90910 ( 0.21280 4.00000)
6.17610 8.90697 2.52642 0.00000 0.00760 2.62993 ( 0.21285 4.00000)
6.17610 7.13898 7.58132 -0.00000 -0.00760 2.62990 ( 0.21285 4.00000)
7.72012 8.03008 10.10820 0.00001 0.01135 2.90909 ( 0.21280 4.00000)
7.72012 8.01587 5.05330 0.00000 -0.01135 2.90907 ( 0.21280 4.00000)
10.80818 0.88400 2.52642 0.00000 0.00759 2.62993 ( 0.21285 4.00000)
10.80818 4.46466 7.58132 0.00002 -0.00761 2.62991 ( 0.21285 4.00000)
9.26415 0.00710 10.10820 0.00001 0.01135 2.90907 ( 0.21280 4.00000)
9.26415 10.69020 5.05330 0.00001 -0.01134 2.90909 ( 0.21280 4.00000)
9.26415 3.55832 2.52642 -0.00000 0.00760 2.62992 ( 0.21285 4.00000)
9.26415 1.79033 7.58132 -0.00001 -0.00761 2.62990 ( 0.21285 4.00000)
10.80818 2.68143 10.10820 0.00001 0.01134 2.90906 ( 0.21280 4.00000)
10.80818 2.66722 5.05330 -0.00000 -0.01133 2.90907 ( 0.21280 4.00000)
10.80818 6.23264 2.52642 0.00001 0.00761 2.62993 ( 0.21285 4.00000)
10.80818 9.81331 7.58132 -0.00000 -0.00761 2.62990 ( 0.21285 4.00000)
9.26415 5.35575 10.10820 0.00000 0.01135 2.90907 ( 0.21280 4.00000)
9.26415 5.34155 5.05330 0.00001 -0.01135 2.90906 ( 0.21280 4.00000)
9.26415 8.90697 2.52642 -0.00000 0.00760 2.62990 ( 0.21285 4.00000)
9.26415 7.13898 7.58132 -0.00001 -0.00760 2.62990 ( 0.21285 4.00000)
10.80818 8.03008 10.10820 0.00001 0.01136 2.90907 ( 0.21280 4.00000)
10.80818 8.01587 5.05330 -0.00000 -0.01133 2.90908 ( 0.21280 4.00000)
1.54402 0.91144 4.42766 -0.00002 -0.00906 -2.73200 ( -0.08975 4.00000)
1.54402 4.43721 9.48256 -0.00000 0.00901 -2.73197 ( -0.08975 4.00000)
0.00000 0.01624 1.89368 -0.00004 -0.00582 -2.80436 ( -0.08959 4.00000)
0.00000 10.68106 6.94858 0.00002 0.00578 -2.80429 ( -0.08959 4.00000)
0.00000 3.58577 4.42766 -0.00001 -0.00902 -2.73201 ( -0.08975 4.00000)
0.00000 1.76288 9.48256 -0.00006 0.00905 -2.73194 ( -0.08975 4.00000)
1.54402 2.69056 1.89368 -0.00000 -0.00577 -2.80430 ( -0.08959 4.00000)
1.54402 2.65809 6.94858 -0.00000 0.00580 -2.80439 ( -0.08959 4.00000)
1.54402 6.26009 4.42766 0.00003 -0.00902 -2.73194 ( -0.08975 4.00000)
1.54402 9.78586 9.48256 -0.00004 0.00906 -2.73189 ( -0.08975 4.00000)
0.00000 5.36489 1.89368 0.00002 -0.00574 -2.80433 ( -0.08959 4.00000)
0.00000 5.33241 6.94858 0.00000 0.00573 -2.80435 ( -0.08959 4.00000)
0.00000 8.93442 4.42766 -0.00001 -0.00902 -2.73191 ( -0.08975 4.00000)
0.00000 7.11153 9.48256 0.00001 0.00906 -2.73197 ( -0.08975 4.00000)
1.54402 8.03921 1.89368 -0.00000 -0.00580 -2.80431 ( -0.08959 4.00000)
1.54402 8.00674 6.94858 0.00002 0.00578 -2.80431 ( -0.08959 4.00000)
4.63208 0.91144 4.42766 0.00004 -0.00903 -2.73194 ( -0.08975 4.00000)
4.63208 4.43721 9.48256 0.00000 0.00906 -2.73200 ( -0.08975 4.00000)
3.08805 0.01624 1.89368 0.00002 -0.00581 -2.80427 ( -0.08959 4.00000)
3.08805 10.68106 6.94858 -0.00002 0.00582 -2.80436 ( -0.08959 4.00000)
3.08805 3.58577 4.42766 0.00003 -0.00905 -2.73193 ( -0.08975 4.00000)
3.08805 1.76288 9.48256 -0.00002 0.00900 -2.73190 ( -0.08975 4.00000)
4.63208 2.69056 1.89368 0.00000 -0.00573 -2.80434 ( -0.08959 4.00000)
4.63208 2.65809 6.94858 -0.00000 0.00579 -2.80433 ( -0.08959 4.00000)
4.63208 6.26009 4.42766 -0.00000 -0.00902 -2.73192 ( -0.08975 4.00000)
4.63208 9.78586 9.48256 0.00001 0.00901 -2.73192 ( -0.08975 4.00000)
3.08805 5.36489 1.89368 -0.00001 -0.00578 -2.80440 ( -0.08959 4.00000)
3.08805 5.33241 6.94858 -0.00000 0.00581 -2.80435 ( -0.08959 4.00000)
3.08805 8.93442 4.42766 0.00000 -0.00904 -2.73191 ( -0.08975 4.00000)
3.08805 7.11153 9.48256 -0.00001 0.00909 -2.73192 ( -0.08975 4.00000)
4.63208 8.03921 1.89368 -0.00001 -0.00581 -2.80435 ( -0.08959 4.00000)
4.63208 8.00674 6.94858 0.00000 0.00580 -2.80436 ( -0.08959 4.00000)
7.72012 0.91144 4.42766 -0.00003 -0.00903 -2.73191 ( -0.08975 4.00000)
7.72012 4.43721 9.48256 -0.00001 0.00899 -2.73189 ( -0.08975 4.00000)
6.17610 0.01624 1.89368 -0.00002 -0.00578 -2.80432 ( -0.08959 4.00000)
6.17610 10.68106 6.94858 -0.00002 0.00579 -2.80431 ( -0.08959 4.00000)
6.17610 3.58577 4.42766 0.00001 -0.00903 -2.73190 ( -0.08975 4.00000)
6.17610 1.76288 9.48256 0.00001 0.00904 -2.73192 ( -0.08975 4.00000)
7.72012 2.69056 1.89368 -0.00003 -0.00581 -2.80432 ( -0.08959 4.00000)
7.72012 2.65809 6.94858 -0.00002 0.00578 -2.80433 ( -0.08959 4.00000)
7.72012 6.26009 4.42766 0.00002 -0.00901 -2.73195 ( -0.08975 4.00000)
7.72012 9.78586 9.48256 0.00001 0.00904 -2.73195 ( -0.08975 4.00000)
6.17610 5.36489 1.89368 -0.00002 -0.00579 -2.80431 ( -0.08959 4.00000)
6.17610 5.33241 6.94858 0.00003 0.00579 -2.80434 ( -0.08959 4.00000)
6.17610 8.93442 4.42766 -0.00000 -0.00903 -2.73192 ( -0.08975 4.00000)
6.17610 7.11153 9.48256 -0.00004 0.00905 -2.73196 ( -0.08975 4.00000)
7.72012 8.03921 1.89368 0.00001 -0.00576 -2.80428 ( -0.08959 4.00000)
7.72012 8.00674 6.94858 0.00004 0.00579 -2.80435 ( -0.08959 4.00000)
10.80818 0.91144 4.42766 0.00002 -0.00904 -2.73189 ( -0.08975 4.00000)
10.80818 4.43721 9.48256 -0.00002 0.00907 -2.73190 ( -0.08975 4.00000)
9.26415 0.01624 1.89368 0.00001 -0.00575 -2.80432 ( -0.08959 4.00000)
9.26415 10.68106 6.94858 0.00002 0.00579 -2.80436 ( -0.08959 4.00000)
9.26415 3.58577 4.42766 -0.00002 -0.00906 -2.73190 ( -0.08975 4.00000)
9.26415 1.76288 9.48256 0.00001 0.00905 -2.73194 ( -0.08975 4.00000)
10.80818 2.69056 1.89368 0.00003 -0.00582 -2.80434 ( -0.08959 4.00000)
10.80818 2.65809 6.94858 0.00007 0.00582 -2.80436 ( -0.08959 4.00000)
10.80818 6.26009 4.42766 -0.00002 -0.00905 -2.73194 ( -0.08975 4.00000)
10.80818 9.78586 9.48256 -0.00004 0.00901 -2.73193 ( -0.08975 4.00000)
9.26415 5.36489 1.89368 -0.00002 -0.00583 -2.80430 ( -0.08959 4.00000)
9.26415 5.33241 6.94858 -0.00002 0.00581 -2.80439 ( -0.08959 4.00000)
9.26415 8.93442 4.42766 0.00001 -0.00903 -2.73194 ( -0.08975 4.00000)
9.26415 7.11153 9.48256 -0.00004 0.00896 -2.73188 ( -0.08975 4.00000)
10.80818 8.03921 1.89368 -0.00003 -0.00578 -2.80432 ( -0.08959 4.00000)
10.80818 8.00674 6.94858 -0.00001 0.00578 -2.80432 ( -0.08959 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00009 0.00020 0.08704
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.011688 0.000000 0.000002
-0.000002 7.009318 -0.000007
0.000004 0.000009 7.306455
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.011688 0.000000 0.000002
-0.000002 7.009318 -0.000007
0.000004 0.000009 7.306455
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00102 0.00060 0.00043 0.00026 -0.00016 48.33094
y 0.00011 -0.00007 0.00020 0.00012 48.88730 0.00021
z 43.16943 43.79937 -81.60134 0.00001 -0.00027 0.00016
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 0.57966
y 0.00000 -0.00000 0.00000 0.00000 0.58633 0.00000
z 0.51776 0.52531 -0.97869 0.00000 -0.00000 0.00000
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 2.67681 0.00000 0.00000
2 0.00000 2.66625 -0.00003
3 0.00000 0.00760 2.62921
ion 2
1 2.67681 0.00000 0.00001
2 0.00000 2.66629 0.00004
3 -0.00000 -0.00761 2.62921
ion 3
1 2.67404 0.00001 -0.00001
2 0.00001 2.68517 -0.01607
3 0.00000 0.01136 2.90839
ion 4
1 2.67402 -0.00001 0.00002
2 0.00001 2.68517 0.01605
3 -0.00000 -0.01135 2.90839
ion 5
1 2.67681 0.00000 0.00000
2 0.00000 2.66625 -0.00002
3 0.00000 0.00758 2.62924
ion 6
1 2.67680 -0.00000 0.00001
2 0.00002 2.66629 0.00004
3 -0.00002 -0.00761 2.62922
ion 7
1 2.67402 0.00001 -0.00001
2 0.00000 2.68517 -0.01607
3 0.00001 0.01137 2.90840
ion 8
1 2.67403 0.00001 0.00001
2 -0.00001 2.68516 0.01605
3 -0.00001 -0.01133 2.90838
ion 9
1 2.67682 -0.00000 0.00001
2 0.00001 2.66627 -0.00002
3 0.00002 0.00761 2.62922
ion 10
1 2.67679 0.00001 0.00001
2 0.00002 2.66627 0.00003
3 -0.00002 -0.00759 2.62923
ion 11
1 2.67403 0.00000 -0.00001
2 -0.00000 2.68518 -0.01606
3 0.00001 0.01136 2.90839
ion 12
1 2.67403 -0.00001 0.00001
2 0.00001 2.68518 0.01607
3 -0.00001 -0.01136 2.90838
ion 13
1 2.67681 -0.00001 0.00000
2 0.00000 2.66626 -0.00002
3 0.00001 0.00761 2.62924
ion 14
1 2.67679 0.00001 0.00000
2 0.00001 2.66628 0.00003
3 0.00001 -0.00759 2.62925
ion 15
1 2.67402 0.00001 0.00000
2 0.00001 2.68518 -0.01606
3 -0.00001 0.01135 2.90839
ion 16
1 2.67403 0.00000 0.00001
2 -0.00000 2.68517 0.01606
3 0.00001 -0.01135 2.90841
ion 17
1 2.67681 0.00001 0.00001
2 0.00000 2.66626 -0.00003
3 0.00000 0.00758 2.62923
ion 18
1 2.67680 -0.00001 -0.00000
2 -0.00000 2.66628 0.00003
3 -0.00000 -0.00760 2.62923
ion 19
1 2.67401 -0.00001 0.00001
2 0.00001 2.68518 -0.01607
3 -0.00000 0.01135 2.90839
ion 20
1 2.67402 -0.00001 0.00000
2 0.00000 2.68518 0.01606
3 0.00000 -0.01135 2.90839
ion 21
1 2.67681 0.00000 0.00000
2 0.00001 2.66626 -0.00004
3 -0.00000 0.00760 2.62922
ion 22
1 2.67681 0.00001 -0.00001
2 0.00000 2.66629 0.00003
3 0.00001 -0.00761 2.62922
ion 23
1 2.67403 -0.00000 0.00002
2 -0.00000 2.68518 -0.01607
3 0.00001 0.01136 2.90838
ion 24
1 2.67402 -0.00000 0.00002
2 0.00001 2.68517 0.01607
3 0.00001 -0.01133 2.90841
ion 25
1 2.67681 -0.00000 0.00000
2 -0.00001 2.66626 -0.00003
3 -0.00000 0.00760 2.62923
ion 26
1 2.67681 -0.00000 -0.00000
2 0.00001 2.66630 0.00004
3 0.00002 -0.00760 2.62922
ion 27
1 2.67401 -0.00000 -0.00000
2 0.00002 2.68517 -0.01606
3 0.00001 0.01135 2.90839
ion 28
1 2.67402 -0.00001 0.00001
2 0.00001 2.68519 0.01606
3 0.00001 -0.01133 2.90842
ion 29
1 2.67681 0.00001 0.00002
2 0.00001 2.66627 -0.00003
3 -0.00001 0.00760 2.62921
ion 30
1 2.67680 -0.00001 0.00001
2 0.00000 2.66628 0.00004
3 -0.00002 -0.00761 2.62923
ion 31
1 2.67402 -0.00001 -0.00000
2 -0.00002 2.68516 -0.01607
3 -0.00001 0.01136 2.90838
ion 32
1 2.67401 -0.00000 -0.00001
2 0.00001 2.68518 0.01606
3 0.00000 -0.01134 2.90839
ion 33
1 2.67681 0.00001 0.00001
2 -0.00000 2.66628 -0.00002
3 0.00001 0.00760 2.62924
ion 34
1 2.67680 -0.00001 0.00001
2 -0.00001 2.66629 0.00002
3 -0.00002 -0.00762 2.62924
ion 35
1 2.67404 -0.00000 -0.00001
2 -0.00002 2.68517 -0.01607
3 -0.00001 0.01136 2.90838
ion 36
1 2.67402 -0.00001 0.00001
2 -0.00001 2.68518 0.01607
3 -0.00001 -0.01135 2.90841
ion 37
1 2.67680 -0.00000 -0.00001
2 0.00000 2.66628 -0.00002
3 0.00000 0.00761 2.62925
ion 38
1 2.67680 -0.00000 0.00001
2 -0.00000 2.66630 0.00003
3 -0.00000 -0.00761 2.62924
ion 39
1 2.67402 -0.00001 0.00001
2 0.00000 2.68518 -0.01607
3 -0.00001 0.01134 2.90839
ion 40
1 2.67402 -0.00001 0.00001
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--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 8890.6983: real time 8910.4694
4ORBIT: cpu time 0.0000: real time 0.0000
total amount of memory used by VASP MPI-rank0 220748. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 93327. kBytes
fftplans : 5705. kBytes
grid : 23210. kBytes
one-center: 393. kBytes
wavefun : 68113. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 8903.723
User time (sec): 8858.833
System time (sec): 44.889
Elapsed time (sec): 8923.756
Maximum memory used (kb): 635472.
Average memory used (kb): N/A
Minor page faults: 1665392
Major page faults: 2
Voluntary context switches: 13400
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