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ufo/test/raman-extract/0/378/-/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 18:23:48
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 0.251- 65 1.87 71 1.90 67 1.90 83 1.90 13 3.09 29 3.09 17 3.09 49 3.09
5 3.09 21 3.09 8 3.09 20 3.09 4 3.09 7 3.10 3 3.10 19 3.10
2 0.125 0.417 0.749- 76 1.89 92 1.89 72 1.89 66 1.93 12 3.08 28 3.08 8 3.08 14 3.09
22 3.09 6 3.09 30 3.09 18 3.09 50 3.09 27 3.09 11 3.09 7 3.09
3 0.000 1.000 0.999- 70 1.88 74 1.88 122 1.88 67 1.89 15 3.09 63 3.09 55 3.09 7 3.09
19 3.09 51 3.09 58 3.09 10 3.09 6 3.09 13 3.10 1 3.10 49 3.10
4 0.000 0.000 0.500- 68 1.90 65 1.90 113 1.90 77 1.90 6 3.08 10 3.08 58 3.08 56 3.09
8 3.09 16 3.09 64 3.09 52 3.09 20 3.09 13 3.09 1 3.09 49 3.09
5 0.000 0.333 0.251- 69 1.87 75 1.90 71 1.90 119 1.90 9 3.09 57 3.09 53 3.09 21 3.09
1 3.09 49 3.09 12 3.09 56 3.09 8 3.09 11 3.10 7 3.10 55 3.10
6 0.000 0.167 0.749- 72 1.89 120 1.89 68 1.89 70 1.93 8 3.08 56 3.08 4 3.08 10 3.09
50 3.09 2 3.09 58 3.09 22 3.09 54 3.09 7 3.09 55 3.09 3 3.09
7 0.125 0.250 0.999- 66 1.88 70 1.88 86 1.88 71 1.89 11 3.09 27 3.09 19 3.09 3 3.09
23 3.09 55 3.09 22 3.09 6 3.09 2 3.09 1 3.10 5 3.10 21 3.10
8 0.125 0.250 0.500- 72 1.90 69 1.90 85 1.90 65 1.90 6 3.08 22 3.08 2 3.08 20 3.09
4 3.09 12 3.09 28 3.09 24 3.09 56 3.09 1 3.09 5 3.09 21 3.09
9 0.125 0.583 0.251- 73 1.87 79 1.90 75 1.90 91 1.90 5 3.09 13 3.09 21 3.09 29 3.09
25 3.09 57 3.09 16 3.09 12 3.09 28 3.09 15 3.10 27 3.10 11 3.10
10 0.125 0.917 0.749- 68 1.89 84 1.89 80 1.89 74 1.93 4 3.08 20 3.08 16 3.08 6 3.09
14 3.09 22 3.09 30 3.09 26 3.09 58 3.09 19 3.09 3 3.09 15 3.09
11 0.000 0.500 0.999- 78 1.88 66 1.88 114 1.88 75 1.89 7 3.09 15 3.09 55 3.09 63 3.09
59 3.09 27 3.09 50 3.09 2 3.09 14 3.09 5 3.10 9 3.10 57 3.10
12 0.000 0.500 0.500- 76 1.90 73 1.90 121 1.90 69 1.90 2 3.08 50 3.08 14 3.08 16 3.09
8 3.09 56 3.09 64 3.09 60 3.09 28 3.09 5 3.09 9 3.09 57 3.09
13 0.000 0.833 0.251- 77 1.87 67 1.90 79 1.90 127 1.90 1 3.09 49 3.09 9 3.09 57 3.09
29 3.09 61 3.09 4 3.09 16 3.09 64 3.09 3 3.10 63 3.10 15 3.10
14 0.000 0.667 0.749- 80 1.89 128 1.89 76 1.89 78 1.93 16 3.08 64 3.08 12 3.08 10 3.09
50 3.09 58 3.09 2 3.09 62 3.09 30 3.09 63 3.09 15 3.09 11 3.09
15 0.125 0.750 0.999- 74 1.88 78 1.88 94 1.88 79 1.89 3 3.09 19 3.09 11 3.09 27 3.09
31 3.09 63 3.09 14 3.09 30 3.09 10 3.09 9 3.10 29 3.10 13 3.10
16 0.125 0.750 0.500- 80 1.90 77 1.90 93 1.90 73 1.90 14 3.08 30 3.08 10 3.08 28 3.09
12 3.09 4 3.09 20 3.09 32 3.09 64 3.09 9 3.09 29 3.09 13 3.09
17 0.375 0.083 0.251- 81 1.87 87 1.90 83 1.90 99 1.90 29 3.09 45 3.09 33 3.09 1 3.09
37 3.09 21 3.09 24 3.09 20 3.09 36 3.09 23 3.10 35 3.10 19 3.10
18 0.375 0.417 0.749- 92 1.89 108 1.89 88 1.89 82 1.93 28 3.08 44 3.08 24 3.08 30 3.09
38 3.09 22 3.09 46 3.09 34 3.09 2 3.09 27 3.09 43 3.09 23 3.09
19 0.250 1.000 0.999- 86 1.88 74 1.88 90 1.88 83 1.89 15 3.09 31 3.09 23 3.09 7 3.09
3 3.09 35 3.09 10 3.09 26 3.09 22 3.09 29 3.10 1 3.10 17 3.10
20 0.250 0.000 0.500- 84 1.90 81 1.90 65 1.90 93 1.90 22 3.08 10 3.08 26 3.08 24 3.09
8 3.09 16 3.09 32 3.09 4 3.09 36 3.09 29 3.09 1 3.09 17 3.09
21 0.250 0.333 0.251- 85 1.87 91 1.90 87 1.90 71 1.90 9 3.09 25 3.09 5 3.09 37 3.09
1 3.09 17 3.09 28 3.09 24 3.09 8 3.09 27 3.10 23 3.10 7 3.10
22 0.250 0.167 0.749- 72 1.89 88 1.89 84 1.89 86 1.93 8 3.08 24 3.08 20 3.08 18 3.09
2 3.09 10 3.09 26 3.09 6 3.09 38 3.09 23 3.09 7 3.09 19 3.09
23 0.375 0.250 0.999- 82 1.88 86 1.88 102 1.88 87 1.89 27 3.09 43 3.09 35 3.09 19 3.09
39 3.09 7 3.09 22 3.09 38 3.09 18 3.09 17 3.10 37 3.10 21 3.10
24 0.375 0.250 0.500- 88 1.90 85 1.90 101 1.90 81 1.90 22 3.08 38 3.08 18 3.08 36 3.09
20 3.09 28 3.09 44 3.09 40 3.09 8 3.09 17 3.09 37 3.09 21 3.09
25 0.375 0.583 0.251- 89 1.87 95 1.90 91 1.90 107 1.90 21 3.09 29 3.09 37 3.09 45 3.09
41 3.09 9 3.09 32 3.09 44 3.09 28 3.09 31 3.10 27 3.10 43 3.10
26 0.375 0.917 0.749- 84 1.89 100 1.89 96 1.89 90 1.93 20 3.08 36 3.08 32 3.08 22 3.09
30 3.09 38 3.09 46 3.09 42 3.09 10 3.09 19 3.09 35 3.09 31 3.09
27 0.250 0.500 0.999- 94 1.88 82 1.88 66 1.88 91 1.89 7 3.09 15 3.09 23 3.09 31 3.09
11 3.09 43 3.09 18 3.09 2 3.09 30 3.09 21 3.10 25 3.10 9 3.10
28 0.250 0.500 0.500- 92 1.90 89 1.90 73 1.90 85 1.90 2 3.08 18 3.08 30 3.08 8 3.09
24 3.09 16 3.09 32 3.09 12 3.09 44 3.09 21 3.09 25 3.09 9 3.09
29 0.250 0.833 0.251- 93 1.87 83 1.90 79 1.90 95 1.90 1 3.09 17 3.09 9 3.09 25 3.09
13 3.09 45 3.09 20 3.09 32 3.09 16 3.09 19 3.10 15 3.10 31 3.10
30 0.250 0.667 0.749- 80 1.89 96 1.89 92 1.89 94 1.93 16 3.08 32 3.08 28 3.08 18 3.09
26 3.09 10 3.09 2 3.09 14 3.09 46 3.09 15 3.09 31 3.09 27 3.09
31 0.375 0.750 0.999- 90 1.88 94 1.88 110 1.88 95 1.89 19 3.09 35 3.09 27 3.09 43 3.09
15 3.09 47 3.09 46 3.09 30 3.09 26 3.09 25 3.10 29 3.10 45 3.10
32 0.375 0.750 0.500- 96 1.90 93 1.90 109 1.90 89 1.90 30 3.08 46 3.08 26 3.08 44 3.09
28 3.09 20 3.09 36 3.09 16 3.09 48 3.09 25 3.09 29 3.09 45 3.09
33 0.625 0.083 0.251- 97 1.87 103 1.90 99 1.90 115 1.90 45 3.09 61 3.09 49 3.09 17 3.09
53 3.09 37 3.09 40 3.09 36 3.09 52 3.09 39 3.10 51 3.10 35 3.10
34 0.625 0.417 0.749- 108 1.89 124 1.89 104 1.89 98 1.93 44 3.08 60 3.08 40 3.08 46 3.09
54 3.09 38 3.09 62 3.09 50 3.09 18 3.09 43 3.09 59 3.09 39 3.09
35 0.500 1.000 0.999- 102 1.88 90 1.88 106 1.88 99 1.89 31 3.09 47 3.09 39 3.09 23 3.09
19 3.09 51 3.09 26 3.09 42 3.09 38 3.09 45 3.10 17 3.10 33 3.10
36 0.500 0.000 0.500- 100 1.90 97 1.90 81 1.90 109 1.90 38 3.08 26 3.08 42 3.08 40 3.09
24 3.09 32 3.09 48 3.09 20 3.09 52 3.09 45 3.09 17 3.09 33 3.09
37 0.500 0.333 0.251- 101 1.87 107 1.90 103 1.90 87 1.90 25 3.09 41 3.09 21 3.09 53 3.09
17 3.09 33 3.09 44 3.09 40 3.09 24 3.09 43 3.10 39 3.10 23 3.10
38 0.500 0.167 0.749- 88 1.89 104 1.89 100 1.89 102 1.93 24 3.08 40 3.08 36 3.08 34 3.09
18 3.09 26 3.09 42 3.09 22 3.09 54 3.09 39 3.09 23 3.09 35 3.09
39 0.625 0.250 0.999- 98 1.88 102 1.88 118 1.88 103 1.89 43 3.09 59 3.09 51 3.09 35 3.09
55 3.09 23 3.09 38 3.09 54 3.09 34 3.09 33 3.10 53 3.10 37 3.10
40 0.625 0.250 0.500- 104 1.90 101 1.90 117 1.90 97 1.90 38 3.08 54 3.08 34 3.08 52 3.09
36 3.09 44 3.09 60 3.09 56 3.09 24 3.09 33 3.09 53 3.09 37 3.09
41 0.625 0.583 0.251- 105 1.87 111 1.90 107 1.90 123 1.90 37 3.09 45 3.09 53 3.09 61 3.09
57 3.09 25 3.09 48 3.09 60 3.09 44 3.09 47 3.10 43 3.10 59 3.10
42 0.625 0.917 0.749- 100 1.89 116 1.89 112 1.89 106 1.93 36 3.08 52 3.08 48 3.08 38 3.09
46 3.09 54 3.09 62 3.09 58 3.09 26 3.09 35 3.09 51 3.09 47 3.09
43 0.500 0.500 0.999- 110 1.88 98 1.88 82 1.88 107 1.89 23 3.09 31 3.09 39 3.09 47 3.09
27 3.09 59 3.09 34 3.09 18 3.09 46 3.09 37 3.10 41 3.10 25 3.10
44 0.500 0.500 0.500- 108 1.90 105 1.90 89 1.90 101 1.90 18 3.08 34 3.08 46 3.08 24 3.09
40 3.09 32 3.09 48 3.09 28 3.09 60 3.09 37 3.09 41 3.09 25 3.09
45 0.500 0.833 0.251- 109 1.87 99 1.90 95 1.90 111 1.90 17 3.09 33 3.09 25 3.09 41 3.09
29 3.09 61 3.09 36 3.09 48 3.09 32 3.09 35 3.10 31 3.10 47 3.10
46 0.500 0.667 0.749- 96 1.89 112 1.89 108 1.89 110 1.93 32 3.08 48 3.08 44 3.08 34 3.09
42 3.09 26 3.09 18 3.09 30 3.09 62 3.09 31 3.09 47 3.09 43 3.09
47 0.625 0.750 0.999- 106 1.88 110 1.88 126 1.88 111 1.89 35 3.09 51 3.09 43 3.09 59 3.09
31 3.09 63 3.09 62 3.09 46 3.09 42 3.09 41 3.10 45 3.10 61 3.10
48 0.625 0.750 0.500- 112 1.90 109 1.90 125 1.90 105 1.90 46 3.08 62 3.08 42 3.08 60 3.09
44 3.09 36 3.09 52 3.09 32 3.09 64 3.09 41 3.09 45 3.09 61 3.09
49 0.875 0.083 0.251- 113 1.87 119 1.90 115 1.90 67 1.90 13 3.09 61 3.09 33 3.09 1 3.09
53 3.09 5 3.09 56 3.09 52 3.09 4 3.09 55 3.10 51 3.10 3 3.10
50 0.875 0.417 0.749- 76 1.89 124 1.89 120 1.89 114 1.93 12 3.08 60 3.08 56 3.08 54 3.09
6 3.09 14 3.09 62 3.09 2 3.09 34 3.09 11 3.09 59 3.09 55 3.09
51 0.750 1.000 0.999- 118 1.88 106 1.88 122 1.88 115 1.89 47 3.09 63 3.09 55 3.09 39 3.09
3 3.09 35 3.09 58 3.09 42 3.09 54 3.09 61 3.10 49 3.10 33 3.10
52 0.750 0.000 0.500- 116 1.90 113 1.90 97 1.90 125 1.90 54 3.08 42 3.08 58 3.08 56 3.09
40 3.09 48 3.09 64 3.09 36 3.09 4 3.09 61 3.09 49 3.09 33 3.09
53 0.750 0.333 0.251- 117 1.87 123 1.90 119 1.90 103 1.90 41 3.09 57 3.09 5 3.09 37 3.09
49 3.09 33 3.09 60 3.09 40 3.09 56 3.09 59 3.10 39 3.10 55 3.10
54 0.750 0.167 0.749- 104 1.89 120 1.89 116 1.89 118 1.93 40 3.08 56 3.08 52 3.08 50 3.09
34 3.09 42 3.09 58 3.09 6 3.09 38 3.09 39 3.09 55 3.09 51 3.09
55 0.875 0.250 0.999- 114 1.88 70 1.88 118 1.88 119 1.89 11 3.09 59 3.09 51 3.09 3 3.09
7 3.09 39 3.09 54 3.09 6 3.09 50 3.09 49 3.10 5 3.10 53 3.10
56 0.875 0.250 0.500- 120 1.90 117 1.90 69 1.90 113 1.90 6 3.08 54 3.08 50 3.08 52 3.09
4 3.09 12 3.09 60 3.09 8 3.09 40 3.09 49 3.09 5 3.09 53 3.09
57 0.875 0.583 0.251- 121 1.87 127 1.90 123 1.90 75 1.90 5 3.09 13 3.09 53 3.09 61 3.09
9 3.09 41 3.09 64 3.09 12 3.09 60 3.09 63 3.10 11 3.10 59 3.10
58 0.875 0.917 0.749- 68 1.89 116 1.89 128 1.89 122 1.93 4 3.08 52 3.08 64 3.08 6 3.09
54 3.09 62 3.09 14 3.09 10 3.09 42 3.09 3 3.09 51 3.09 63 3.09
59 0.750 0.500 0.999- 126 1.88 114 1.88 98 1.88 123 1.89 39 3.09 47 3.09 55 3.09 63 3.09
43 3.09 11 3.09 34 3.09 50 3.09 62 3.09 53 3.10 41 3.10 57 3.10
60 0.750 0.500 0.500- 124 1.90 121 1.90 105 1.90 117 1.90 34 3.08 50 3.08 62 3.08 40 3.09
56 3.09 48 3.09 64 3.09 44 3.09 12 3.09 53 3.09 41 3.09 57 3.09
61 0.750 0.833 0.251- 125 1.87 115 1.90 111 1.90 127 1.90 33 3.09 49 3.09 41 3.09 57 3.09
13 3.09 45 3.09 52 3.09 48 3.09 64 3.09 51 3.10 63 3.10 47 3.10
62 0.750 0.667 0.749- 112 1.89 128 1.89 124 1.89 126 1.93 48 3.08 64 3.08 60 3.08 50 3.09
58 3.09 42 3.09 34 3.09 46 3.09 14 3.09 63 3.09 47 3.09 59 3.09
63 0.875 0.750 0.999- 122 1.88 78 1.88 126 1.88 127 1.89 3 3.09 51 3.09 11 3.09 59 3.09
15 3.09 47 3.09 14 3.09 62 3.09 58 3.09 57 3.10 61 3.10 13 3.10
64 0.875 0.750 0.500- 128 1.90 125 1.90 77 1.90 121 1.90 14 3.08 62 3.08 58 3.08 60 3.09
12 3.09 52 3.09 4 3.09 16 3.09 48 3.09 57 3.09 61 3.09 13 3.09
65 0.125 0.083 0.436- 1 1.87 4 1.90 20 1.90 8 1.90
66 0.125 0.417 0.940- 7 1.88 11 1.88 27 1.88 2 1.93
67 0.000 1.000 0.187- 3 1.89 13 1.90 1 1.90 49 1.90
68 0.000 1.000 0.688- 10 1.89 58 1.89 6 1.89 4 1.90
69 0.000 0.333 0.436- 5 1.87 8 1.90 56 1.90 12 1.90
70 0.000 0.167 0.940- 3 1.88 7 1.88 55 1.88 6 1.93
71 0.125 0.250 0.187- 7 1.89 1 1.90 5 1.90 21 1.90
72 0.125 0.250 0.688- 6 1.89 22 1.89 2 1.89 8 1.90
73 0.125 0.583 0.436- 9 1.87 12 1.90 28 1.90 16 1.90
74 0.125 0.917 0.940- 15 1.88 3 1.88 19 1.88 10 1.93
75 0.000 0.500 0.187- 11 1.89 5 1.90 9 1.90 57 1.90
76 0.000 0.500 0.688- 2 1.89 50 1.89 14 1.89 12 1.90
77 0.000 0.833 0.436- 13 1.87 16 1.90 64 1.90 4 1.90
78 0.000 0.667 0.940- 11 1.88 15 1.88 63 1.88 14 1.93
79 0.125 0.750 0.187- 15 1.89 9 1.90 13 1.90 29 1.90
80 0.125 0.750 0.688- 14 1.89 30 1.89 10 1.89 16 1.90
81 0.375 0.083 0.436- 17 1.87 20 1.90 36 1.90 24 1.90
82 0.375 0.417 0.940- 23 1.88 27 1.88 43 1.88 18 1.93
83 0.250 1.000 0.187- 19 1.89 29 1.90 1 1.90 17 1.90
84 0.250 1.000 0.688- 10 1.89 26 1.89 22 1.89 20 1.90
85 0.250 0.333 0.436- 21 1.87 8 1.90 24 1.90 28 1.90
86 0.250 0.167 0.940- 19 1.88 7 1.88 23 1.88 22 1.93
87 0.375 0.250 0.187- 23 1.89 17 1.90 21 1.90 37 1.90
88 0.375 0.250 0.688- 22 1.89 38 1.89 18 1.89 24 1.90
89 0.375 0.583 0.436- 25 1.87 28 1.90 44 1.90 32 1.90
90 0.375 0.917 0.940- 31 1.88 19 1.88 35 1.88 26 1.93
91 0.250 0.500 0.187- 27 1.89 21 1.90 25 1.90 9 1.90
92 0.250 0.500 0.688- 2 1.89 18 1.89 30 1.89 28 1.90
93 0.250 0.833 0.436- 29 1.87 16 1.90 32 1.90 20 1.90
94 0.250 0.667 0.940- 27 1.88 15 1.88 31 1.88 30 1.93
95 0.375 0.750 0.187- 31 1.89 25 1.90 29 1.90 45 1.90
96 0.375 0.750 0.688- 30 1.89 46 1.89 26 1.89 32 1.90
97 0.625 0.083 0.436- 33 1.87 36 1.90 52 1.90 40 1.90
98 0.625 0.417 0.940- 39 1.88 43 1.88 59 1.88 34 1.93
99 0.500 1.000 0.187- 35 1.89 45 1.90 17 1.90 33 1.90
100 0.500 1.000 0.688- 26 1.89 42 1.89 38 1.89 36 1.90
101 0.500 0.333 0.436- 37 1.87 24 1.90 40 1.90 44 1.90
102 0.500 0.167 0.940- 35 1.88 23 1.88 39 1.88 38 1.93
103 0.625 0.250 0.187- 39 1.89 33 1.90 37 1.90 53 1.90
104 0.625 0.250 0.688- 38 1.89 54 1.89 34 1.89 40 1.90
105 0.625 0.583 0.436- 41 1.87 44 1.90 60 1.90 48 1.90
106 0.625 0.917 0.940- 47 1.88 35 1.88 51 1.88 42 1.93
107 0.500 0.500 0.187- 43 1.89 37 1.90 41 1.90 25 1.90
108 0.500 0.500 0.688- 18 1.89 34 1.89 46 1.89 44 1.90
109 0.500 0.833 0.436- 45 1.87 32 1.90 48 1.90 36 1.90
110 0.500 0.667 0.940- 43 1.88 31 1.88 47 1.88 46 1.93
111 0.625 0.750 0.187- 47 1.89 41 1.90 45 1.90 61 1.90
112 0.625 0.750 0.688- 46 1.89 62 1.89 42 1.89 48 1.90
113 0.875 0.083 0.436- 49 1.87 4 1.90 52 1.90 56 1.90
114 0.875 0.417 0.940- 55 1.88 11 1.88 59 1.88 50 1.93
115 0.750 1.000 0.187- 51 1.89 61 1.90 33 1.90 49 1.90
116 0.750 1.000 0.688- 42 1.89 58 1.89 54 1.89 52 1.90
117 0.750 0.333 0.436- 53 1.87 40 1.90 56 1.90 60 1.90
118 0.750 0.167 0.940- 51 1.88 39 1.88 55 1.88 54 1.93
119 0.875 0.250 0.187- 55 1.89 49 1.90 53 1.90 5 1.90
120 0.875 0.250 0.688- 6 1.89 54 1.89 50 1.89 56 1.90
121 0.875 0.583 0.436- 57 1.87 12 1.90 60 1.90 64 1.90
122 0.875 0.917 0.940- 63 1.88 51 1.88 3 1.88 58 1.93
123 0.750 0.500 0.187- 59 1.89 53 1.90 57 1.90 41 1.90
124 0.750 0.500 0.688- 34 1.89 50 1.89 62 1.89 60 1.90
125 0.750 0.833 0.436- 61 1.87 48 1.90 64 1.90 52 1.90
126 0.750 0.667 0.940- 59 1.88 47 1.88 63 1.88 62 1.93
127 0.875 0.750 0.187- 63 1.89 57 1.90 61 1.90 13 1.90
128 0.875 0.750 0.688- 14 1.89 62 1.89 58 1.89 64 1.90
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1335.8603
direct lattice vectors reciprocal lattice vectors
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
length of vectors
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
position of ions in fractional coordinates (direct lattice)
0.125000000 0.083333500 0.250536000
0.125000000 0.416667000 0.749274000
0.000000000 0.999999983 0.999420342
0.000000000 0.000000243 0.500275000
0.000000000 0.333334000 0.250536000
0.000000000 0.166667000 0.749274000
0.125000000 0.250000000 0.999420342
0.125000000 0.250000000 0.500275000
0.125000000 0.583334000 0.250536000
0.125000000 0.916667000 0.749274000
0.000000000 0.500000000 0.999420342
0.000000000 0.500000000 0.500275000
0.000000000 0.833334000 0.250536000
0.000000000 0.666667000 0.749274000
0.125000000 0.750000000 0.999420342
0.125000000 0.750000000 0.500275000
0.375000000 0.083333500 0.250536000
0.375000000 0.416667000 0.749274000
0.250000000 0.999999983 0.999420342
0.250000000 0.000000243 0.500275000
0.250000000 0.333334000 0.250536000
0.250000000 0.166667000 0.749274000
0.375000000 0.250000000 0.999420342
0.375000000 0.250000000 0.500275000
0.375000000 0.583334000 0.250536000
0.375000000 0.916667000 0.749274000
0.250000000 0.500000000 0.999420342
0.250000000 0.500000000 0.500275000
0.250000000 0.833334000 0.250536000
0.250000000 0.666667000 0.749274000
0.375000000 0.750000000 0.999420342
0.375000000 0.750000000 0.500275000
0.625000000 0.083333500 0.250536000
0.625000000 0.416667000 0.749274000
0.500000000 0.999999983 0.999420342
0.500000000 0.000000243 0.500275000
0.500000000 0.333334000 0.250536000
0.500000000 0.166667000 0.749274000
0.625000000 0.250000000 0.999420342
0.625000000 0.250000000 0.500275000
0.625000000 0.583334000 0.250536000
0.625000000 0.916667000 0.749274000
0.500000000 0.500000000 0.999420342
0.500000000 0.500000000 0.500275000
0.500000000 0.833334000 0.250536000
0.500000000 0.666667000 0.749274000
0.625000000 0.750000000 0.999420342
0.625000000 0.750000000 0.500275000
0.875000000 0.083333500 0.250536000
0.875000000 0.416667000 0.749274000
0.750000000 0.999999983 0.999420342
0.750000000 0.000000243 0.500275000
0.750000000 0.333334000 0.250536000
0.750000000 0.166667000 0.749274000
0.875000000 0.250000000 0.999420342
0.875000000 0.250000000 0.500275000
0.875000000 0.583334000 0.250536000
0.875000000 0.916667000 0.749274000
0.750000000 0.500000000 0.999420342
0.750000000 0.500000000 0.500275000
0.750000000 0.833334000 0.250536000
0.750000000 0.666667000 0.749274000
0.875000000 0.750000000 0.999420342
0.875000000 0.750000000 0.500275000
0.125000000 0.083333000 0.435963000
0.125000000 0.416666000 0.939919000
0.000000000 0.999999895 0.186748000
0.000000000 0.999999908 0.687844000
0.000000000 0.333333000 0.435963000
0.000000000 0.166666000 0.939919000
0.125000000 0.250000000 0.186748000
0.125000000 0.250000000 0.687844000
0.125000000 0.583333000 0.435963000
0.125000000 0.916666000 0.939919000
0.000000000 0.500000000 0.186748000
0.000000000 0.500000000 0.687844000
0.000000000 0.833333000 0.435963000
0.000000000 0.666666000 0.939919000
0.125000000 0.750000000 0.186748000
0.125000000 0.750000000 0.687844000
0.375000000 0.083333000 0.435963000
0.375000000 0.416666000 0.939919000
0.250000000 0.999999895 0.186748000
0.250000000 0.999999908 0.687844000
0.250000000 0.333333000 0.435963000
0.250000000 0.166666000 0.939919000
0.375000000 0.250000000 0.186748000
0.375000000 0.250000000 0.687844000
0.375000000 0.583333000 0.435963000
0.375000000 0.916666000 0.939919000
0.250000000 0.500000000 0.186748000
0.250000000 0.500000000 0.687844000
0.250000000 0.833333000 0.435963000
0.250000000 0.666666000 0.939919000
0.375000000 0.750000000 0.186748000
0.375000000 0.750000000 0.687844000
0.625000000 0.083333000 0.435963000
0.625000000 0.416666000 0.939919000
0.500000000 0.999999895 0.186748000
0.500000000 0.999999908 0.687844000
0.500000000 0.333333000 0.435963000
0.500000000 0.166666000 0.939919000
0.625000000 0.250000000 0.186748000
0.625000000 0.250000000 0.687844000
0.625000000 0.583333000 0.435963000
0.625000000 0.916666000 0.939919000
0.500000000 0.500000000 0.186748000
0.500000000 0.500000000 0.687844000
0.500000000 0.833333000 0.435963000
0.500000000 0.666666000 0.939919000
0.625000000 0.750000000 0.186748000
0.625000000 0.750000000 0.687844000
0.875000000 0.083333000 0.435963000
0.875000000 0.416666000 0.939919000
0.750000000 0.999999895 0.186748000
0.750000000 0.999999908 0.687844000
0.750000000 0.333333000 0.435963000
0.750000000 0.166666000 0.939919000
0.875000000 0.250000000 0.186748000
0.875000000 0.250000000 0.687844000
0.875000000 0.583333000 0.435963000
0.875000000 0.916666000 0.939919000
0.750000000 0.500000000 0.186748000
0.750000000 0.500000000 0.687844000
0.750000000 0.833333000 0.435963000
0.750000000 0.666666000 0.939919000
0.875000000 0.750000000 0.186748000
0.875000000 0.750000000 0.687844000
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 0.08333350 0.25053600
0.12500000 0.41666700 0.74927400
0.00000000 0.99999998 0.99942034
0.00000000 0.00000024 0.50027500
0.00000000 0.33333400 0.25053600
0.00000000 0.16666700 0.74927400
0.12500000 0.25000000 0.99942034
0.12500000 0.25000000 0.50027500
0.12500000 0.58333400 0.25053600
0.12500000 0.91666700 0.74927400
0.00000000 0.50000000 0.99942034
0.00000000 0.50000000 0.50027500
0.00000000 0.83333400 0.25053600
0.00000000 0.66666700 0.74927400
0.12500000 0.75000000 0.99942034
0.12500000 0.75000000 0.50027500
0.37500000 0.08333350 0.25053600
0.37500000 0.41666700 0.74927400
0.25000000 0.99999998 0.99942034
0.25000000 0.00000024 0.50027500
0.25000000 0.33333400 0.25053600
0.25000000 0.16666700 0.74927400
0.37500000 0.25000000 0.99942034
0.37500000 0.25000000 0.50027500
0.37500000 0.58333400 0.25053600
0.37500000 0.91666700 0.74927400
0.25000000 0.50000000 0.99942034
0.25000000 0.50000000 0.50027500
0.25000000 0.83333400 0.25053600
0.25000000 0.66666700 0.74927400
0.37500000 0.75000000 0.99942034
0.37500000 0.75000000 0.50027500
0.62500000 0.08333350 0.25053600
0.62500000 0.41666700 0.74927400
0.50000000 0.99999998 0.99942034
0.50000000 0.00000024 0.50027500
0.50000000 0.33333400 0.25053600
0.50000000 0.16666700 0.74927400
0.62500000 0.25000000 0.99942034
0.62500000 0.25000000 0.50027500
0.62500000 0.58333400 0.25053600
0.62500000 0.91666700 0.74927400
0.50000000 0.50000000 0.99942034
0.50000000 0.50000000 0.50027500
0.50000000 0.83333400 0.25053600
0.50000000 0.66666700 0.74927400
0.62500000 0.75000000 0.99942034
0.62500000 0.75000000 0.50027500
0.87500000 0.08333350 0.25053600
0.87500000 0.41666700 0.74927400
0.75000000 0.99999998 0.99942034
0.75000000 0.00000024 0.50027500
0.75000000 0.33333400 0.25053600
0.75000000 0.16666700 0.74927400
0.87500000 0.25000000 0.99942034
0.87500000 0.25000000 0.50027500
0.87500000 0.58333400 0.25053600
0.87500000 0.91666700 0.74927400
0.75000000 0.50000000 0.99942034
0.75000000 0.50000000 0.50027500
0.75000000 0.83333400 0.25053600
0.75000000 0.66666700 0.74927400
0.87500000 0.75000000 0.99942034
0.87500000 0.75000000 0.50027500
0.12500000 0.08333300 0.43596300
0.12500000 0.41666600 0.93991900
0.00000000 0.99999990 0.18674800
0.00000000 0.99999991 0.68784400
0.00000000 0.33333300 0.43596300
0.00000000 0.16666600 0.93991900
0.12500000 0.25000000 0.18674800
0.12500000 0.25000000 0.68784400
0.12500000 0.58333300 0.43596300
0.12500000 0.91666600 0.93991900
0.00000000 0.50000000 0.18674800
0.00000000 0.50000000 0.68784400
0.00000000 0.83333300 0.43596300
0.00000000 0.66666600 0.93991900
0.12500000 0.75000000 0.18674800
0.12500000 0.75000000 0.68784400
0.37500000 0.08333300 0.43596300
0.37500000 0.41666600 0.93991900
0.25000000 0.99999990 0.18674800
0.25000000 0.99999991 0.68784400
0.25000000 0.33333300 0.43596300
0.25000000 0.16666600 0.93991900
0.37500000 0.25000000 0.18674800
0.37500000 0.25000000 0.68784400
0.37500000 0.58333300 0.43596300
0.37500000 0.91666600 0.93991900
0.25000000 0.50000000 0.18674800
0.25000000 0.50000000 0.68784400
0.25000000 0.83333300 0.43596300
0.25000000 0.66666600 0.93991900
0.37500000 0.75000000 0.18674800
0.37500000 0.75000000 0.68784400
0.62500000 0.08333300 0.43596300
0.62500000 0.41666600 0.93991900
0.50000000 0.99999990 0.18674800
0.50000000 0.99999991 0.68784400
0.50000000 0.33333300 0.43596300
0.50000000 0.16666600 0.93991900
0.62500000 0.25000000 0.18674800
0.62500000 0.25000000 0.68784400
0.62500000 0.58333300 0.43596300
0.62500000 0.91666600 0.93991900
0.50000000 0.50000000 0.18674800
0.50000000 0.50000000 0.68784400
0.50000000 0.83333300 0.43596300
0.50000000 0.66666600 0.93991900
0.62500000 0.75000000 0.18674800
0.62500000 0.75000000 0.68784400
0.87500000 0.08333300 0.43596300
0.87500000 0.41666600 0.93991900
0.75000000 0.99999990 0.18674800
0.75000000 0.99999991 0.68784400
0.75000000 0.33333300 0.43596300
0.75000000 0.16666600 0.93991900
0.87500000 0.25000000 0.18674800
0.87500000 0.25000000 0.68784400
0.87500000 0.58333300 0.43596300
0.87500000 0.91666600 0.93991900
0.75000000 0.50000000 0.18674800
0.75000000 0.50000000 0.68784400
0.75000000 0.83333300 0.43596300
0.75000000 0.66666600 0.93991900
0.87500000 0.75000000 0.18674800
0.87500000 0.75000000 0.68784400
position of ions in cartesian coordinates (Angst):
1.54402500 0.89144345 2.53286885
1.54402500 4.45721190 7.57501029
0.00000000 10.69729981 10.10393977
0.00000000 0.00000260 5.05768020
0.00000000 3.56577380 2.53286885
0.00000000 1.78288690 7.57501029
1.54402500 2.67432500 10.10393977
1.54402500 2.67432500 5.05768020
1.54402500 6.24009880 2.53286885
1.54402500 9.80586190 7.57501029
0.00000000 5.34865000 10.10393977
0.00000000 5.34865000 5.05768020
0.00000000 8.91442380 2.53286885
0.00000000 7.13153690 7.57501029
1.54402500 8.02297500 10.10393977
1.54402500 8.02297500 5.05768020
4.63207500 0.89144345 2.53286885
4.63207500 4.45721190 7.57501029
3.08805000 10.69729981 10.10393977
3.08805000 0.00000260 5.05768020
3.08805000 3.56577380 2.53286885
3.08805000 1.78288690 7.57501029
4.63207500 2.67432500 10.10393977
4.63207500 2.67432500 5.05768020
4.63207500 6.24009880 2.53286885
4.63207500 9.80586190 7.57501029
3.08805000 5.34865000 10.10393977
3.08805000 5.34865000 5.05768020
3.08805000 8.91442380 2.53286885
3.08805000 7.13153690 7.57501029
4.63207500 8.02297500 10.10393977
4.63207500 8.02297500 5.05768020
7.72012500 0.89144345 2.53286885
7.72012500 4.45721190 7.57501029
6.17610000 10.69729981 10.10393977
6.17610000 0.00000260 5.05768020
6.17610000 3.56577380 2.53286885
6.17610000 1.78288690 7.57501029
7.72012500 2.67432500 10.10393977
7.72012500 2.67432500 5.05768020
7.72012500 6.24009880 2.53286885
7.72012500 9.80586190 7.57501029
6.17610000 5.34865000 10.10393977
6.17610000 5.34865000 5.05768020
6.17610000 8.91442380 2.53286885
6.17610000 7.13153690 7.57501029
7.72012500 8.02297500 10.10393977
7.72012500 8.02297500 5.05768020
10.80817500 0.89144345 2.53286885
10.80817500 4.45721190 7.57501029
9.26415000 10.69729981 10.10393977
9.26415000 0.00000260 5.05768020
9.26415000 3.56577380 2.53286885
9.26415000 1.78288690 7.57501029
10.80817500 2.67432500 10.10393977
10.80817500 2.67432500 5.05768020
10.80817500 6.24009880 2.53286885
10.80817500 9.80586190 7.57501029
9.26415000 5.34865000 10.10393977
9.26415000 5.34865000 5.05768020
9.26415000 8.91442380 2.53286885
9.26415000 7.13153690 7.57501029
10.80817500 8.02297500 10.10393977
10.80817500 8.02297500 5.05768020
1.54402500 0.89143810 4.40749874
1.54402500 4.45720120 9.50239311
0.00000000 10.69729888 1.88798493
0.00000000 10.69729901 6.95396527
0.00000000 3.56576310 4.40749874
0.00000000 1.78287620 9.50239311
1.54402500 2.67432500 1.88798493
1.54402500 2.67432500 6.95396527
1.54402500 6.24008810 4.40749874
1.54402500 9.80585120 9.50239311
0.00000000 5.34865000 1.88798493
0.00000000 5.34865000 6.95396527
0.00000000 8.91441310 4.40749874
0.00000000 7.13152620 9.50239311
1.54402500 8.02297500 1.88798493
1.54402500 8.02297500 6.95396527
4.63207500 0.89143810 4.40749874
4.63207500 4.45720120 9.50239311
3.08805000 10.69729888 1.88798493
3.08805000 10.69729901 6.95396527
3.08805000 3.56576310 4.40749874
3.08805000 1.78287620 9.50239311
4.63207500 2.67432500 1.88798493
4.63207500 2.67432500 6.95396527
4.63207500 6.24008810 4.40749874
4.63207500 9.80585120 9.50239311
3.08805000 5.34865000 1.88798493
3.08805000 5.34865000 6.95396527
3.08805000 8.91441310 4.40749874
3.08805000 7.13152620 9.50239311
4.63207500 8.02297500 1.88798493
4.63207500 8.02297500 6.95396527
7.72012500 0.89143810 4.40749874
7.72012500 4.45720120 9.50239311
6.17610000 10.69729888 1.88798493
6.17610000 10.69729901 6.95396527
6.17610000 3.56576310 4.40749874
6.17610000 1.78287620 9.50239311
7.72012500 2.67432500 1.88798493
7.72012500 2.67432500 6.95396527
7.72012500 6.24008810 4.40749874
7.72012500 9.80585120 9.50239311
6.17610000 5.34865000 1.88798493
6.17610000 5.34865000 6.95396527
6.17610000 8.91441310 4.40749874
6.17610000 7.13152620 9.50239311
7.72012500 8.02297500 1.88798493
7.72012500 8.02297500 6.95396527
10.80817500 0.89143810 4.40749874
10.80817500 4.45720120 9.50239311
9.26415000 10.69729888 1.88798493
9.26415000 10.69729901 6.95396527
9.26415000 3.56576310 4.40749874
9.26415000 1.78287620 9.50239311
10.80817500 2.67432500 1.88798493
10.80817500 2.67432500 6.95396527
10.80817500 6.24008810 4.40749874
10.80817500 9.80585120 9.50239311
9.26415000 5.34865000 1.88798493
9.26415000 5.34865000 6.95396527
9.26415000 8.91441310 4.40749874
9.26415000 7.13152620 9.50239311
10.80817500 8.02297500 1.88798493
10.80817500 8.02297500 6.95396527
--------------------------------------------------------------------------------------------------------
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 3.6484: real time 3.7363
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 0.0057: real time 0.0057
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0869: real time 0.0963
SETDIJ: cpu time 0.0100: real time 0.0174
EDDAV: cpu time 58.5686: real time 58.7858
DOS: cpu time 0.0063: real time 0.0142
CHARGE: cpu time 1.6621: real time 1.6663
MIXING: cpu time 0.0062: real time 0.0123
--------------------------------------------
LOOP: cpu time 60.3402: real time 60.5923
eigenvalue-minimisations : 10556
total energy-change (2. order) :-0.9514349E+03 (-0.1096730E+03)
number of electron 512.0000021 magnetization
augmentation part -8.0266007 magnetization
Broyden mixing:
rms(total) = 0.33989E+01 rms(broyden)= 0.33988E+01
rms(prec ) = 0.35184E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.34083417
-Hartree energ DENC = -2058.61264598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.04520243
PAW double counting = 84126.94502779 -83048.32417604
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1106.31276562
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -951.43486280 eV
energy without entropy = -951.43486280 energy(sigma->0) = -951.43486280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
POTLOK: cpu time 0.0789: real time 0.0801
SETDIJ: cpu time 0.0078: real time 0.0078
EDDAV: cpu time 61.2810: real time 61.4418
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 1.6728: real time 1.6758
MIXING: cpu time 0.0044: real time 0.0064
--------------------------------------------
LOOP: cpu time 63.0490: real time 63.2161
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.1270543E+02 (-0.1621068E+02)
number of electron 512.0000020 magnetization
augmentation part -7.8142029 magnetization
Broyden mixing:
rms(total) = 0.19903E+01 rms(broyden)= 0.19902E+01
rms(prec ) = 0.20390E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7148
0.7148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.34083417
-Hartree energ DENC = -2042.19933741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.89177286
PAW double counting = 81992.82682653 -80913.99121721
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1078.13269852
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.14029334 eV
energy without entropy = -964.14029334 energy(sigma->0) = -964.14029334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
POTLOK: cpu time 0.0778: real time 0.0780
SETDIJ: cpu time 0.0078: real time 0.0078
EDDAV: cpu time 64.2084: real time 64.3806
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 1.6754: real time 1.6784
MIXING: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 65.9769: real time 66.1523
eigenvalue-minimisations : 11872
total energy-change (2. order) : 0.7542520E-01 (-0.6108538E+00)
number of electron 512.0000020 magnetization
augmentation part -7.8221724 magnetization
Broyden mixing:
rms(total) = 0.14800E+01 rms(broyden)= 0.14800E+01
rms(prec ) = 0.14964E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7091
1.0217 2.3966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.34083417
-Hartree energ DENC = -2049.46068088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.42719896
PAW double counting = 77301.03603235 -76222.37617809
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1085.10979616
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.06486813 eV
energy without entropy = -964.06486813 energy(sigma->0) = -964.06486813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
POTLOK: cpu time 0.0778: real time 0.0780
SETDIJ: cpu time 0.0078: real time 0.0078
EDDAV: cpu time 67.9477: real time 68.1511
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 1.6822: real time 1.6856
MIXING: cpu time 0.0034: real time 0.0033
--------------------------------------------
LOOP: cpu time 69.7231: real time 69.9302
eigenvalue-minimisations : 12768
total energy-change (2. order) : 0.1824414E+00 (-0.1314598E+00)
number of electron 512.0000020 magnetization
augmentation part -7.9243203 magnetization
Broyden mixing:
rms(total) = 0.19533E+00 rms(broyden)= 0.19530E+00
rms(prec ) = 0.20099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4550
2.4469 1.0291 0.8890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.34083417
-Hartree energ DENC = -2066.07416224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.64089456
PAW double counting = 66945.20538936 -65867.00912920
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1101.15561744
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.88242671 eV
energy without entropy = -963.88242671 energy(sigma->0) = -963.88242671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
POTLOK: cpu time 0.0779: real time 0.0781
SETDIJ: cpu time 0.0078: real time 0.0078
EDDAV: cpu time 61.3753: real time 61.5135
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 1.6685: real time 1.6704
MIXING: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 63.1372: real time 63.2774
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.7220047E-01 (-0.8530578E-01)
number of electron 512.0000020 magnetization
augmentation part -7.9104492 magnetization
Broyden mixing:
rms(total) = 0.11391E+00 rms(broyden)= 0.11387E+00
rms(prec ) = 0.12501E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2356
2.3208 1.1445 0.9676 0.5094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.34083417
-Hartree energ DENC = -2062.22407888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.35042066
PAW double counting = 65915.87223702 -64837.69227247
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1097.54010312
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.95462718 eV
energy without entropy = -963.95462718 energy(sigma->0) = -963.95462718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0777: real time 0.0782
SETDIJ: cpu time 0.0078: real time 0.0078
EDDAV: cpu time 63.4469: real time 63.6313
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 1.6644: real time 1.6769
MIXING: cpu time 0.0035: real time 0.0035
--------------------------------------------
LOOP: cpu time 65.2046: real time 65.4020
eigenvalue-minimisations : 11704
total energy-change (2. order) : 0.1278989E-01 (-0.2842010E-02)
number of electron 512.0000020 magnetization
augmentation part -7.8886616 magnetization
Broyden mixing:
rms(total) = 0.79721E-01 rms(broyden)= 0.79719E-01
rms(prec ) = 0.83873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3485
2.4718 0.8660 1.0084 1.1982 1.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.34083417
-Hartree energ DENC = -2059.72919537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.16210068
PAW double counting = 66006.31071144 -64928.11127118
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1095.22685376
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.94183730 eV
energy without entropy = -963.94183730 energy(sigma->0) = -963.94183730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0781: real time 0.0786
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 60.0093: real time 60.1459
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 1.6692: real time 1.6726
MIXING: cpu time 0.0031: real time 0.0057
--------------------------------------------
LOOP: cpu time 61.7720: real time 61.9149
eigenvalue-minimisations : 10920
total energy-change (2. order) : 0.2163448E-02 (-0.1996824E-02)
number of electron 512.0000020 magnetization
augmentation part -7.8905966 magnetization
Broyden mixing:
rms(total) = 0.31441E-01 rms(broyden)= 0.31437E-01
rms(prec ) = 0.32965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3399
2.4621 1.4683 1.4683 1.0032 0.8879 0.7497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.34083417
-Hartree energ DENC = -2059.78440288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.16504683
PAW double counting = 65854.34988836 -64776.14693334
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1095.27776381
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.93967385 eV
energy without entropy = -963.93967385 energy(sigma->0) = -963.93967385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0788: real time 0.0844
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 62.1231: real time 62.2741
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 1.6730: real time 1.6761
MIXING: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 63.8904: real time 64.0500
eigenvalue-minimisations : 11396
total energy-change (2. order) : 0.5050259E-03 (-0.1044360E-03)
number of electron 512.0000020 magnetization
augmentation part -7.8868767 magnetization
Broyden mixing:
rms(total) = 0.14301E-01 rms(broyden)= 0.14300E-01
rms(prec ) = 0.15002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3696
2.4517 1.6870 1.6870 0.9795 0.9795 0.9013 0.9013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.34083417
-Hartree energ DENC = -2059.21741927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12244799
PAW double counting = 65862.02785112 -64783.81726547
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.74625343
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.93916882 eV
energy without entropy = -963.93916882 energy(sigma->0) = -963.93916882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0780: real time 0.0786
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 65.1178: real time 65.3339
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 1.6650: real time 1.6737
MIXING: cpu time 0.0036: real time 0.0036
--------------------------------------------
LOOP: cpu time 66.8765: real time 67.1019
eigenvalue-minimisations : 12068
total energy-change (2. order) : 0.9738973E-04 (-0.2723368E-04)
number of electron 512.0000020 magnetization
augmentation part -7.8848386 magnetization
Broyden mixing:
rms(total) = 0.50995E-02 rms(broyden)= 0.50990E-02
rms(prec ) = 0.53938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4016
2.2929 2.2929 1.4298 1.4298 0.9426 0.9426 1.0146 0.8675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.34083417
-Hartree energ DENC = -2058.99070811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10525044
PAW double counting = 65874.18914788 -64795.97448676
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.53276175
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.93907143 eV
energy without entropy = -963.93907143 energy(sigma->0) = -963.93907143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0805: real time 0.0810
SETDIJ: cpu time 0.0078: real time 0.0078
EDDAV: cpu time 61.9350: real time 62.0799
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 1.6627: real time 1.6672
MIXING: cpu time 0.0036: real time 0.0036
--------------------------------------------
LOOP: cpu time 63.6940: real time 63.8437
eigenvalue-minimisations : 11312
total energy-change (2. order) : 0.1065757E-04 (-0.1088059E-04)
number of electron 512.0000020 magnetization
augmentation part -7.8836973 magnetization
Broyden mixing:
rms(total) = 0.18979E-02 rms(broyden)= 0.18975E-02
rms(prec ) = 0.20279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3941
2.3803 1.9847 1.9847 1.1595 1.1595 1.1831 1.0113 0.8417 0.8417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.34083417
-Hartree energ DENC = -2058.87286548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09659673
PAW double counting = 65888.30304948 -64810.08606801
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.42126314
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.93906078 eV
energy without entropy = -963.93906078 energy(sigma->0) = -963.93906078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0781: real time 0.0787
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 61.9858: real time 62.1171
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 1.6602: real time 1.6636
MIXING: cpu time 0.0038: real time 0.0038
--------------------------------------------
LOOP: cpu time 63.7401: real time 63.8754
eigenvalue-minimisations : 11340
total energy-change (2. order) : 0.1514934E-05 (-0.1026097E-05)
number of electron 512.0000020 magnetization
augmentation part -7.8839856 magnetization
Broyden mixing:
rms(total) = 0.13260E-02 rms(broyden)= 0.13260E-02
rms(prec ) = 0.14100E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4801
2.8119 2.4905 1.7039 1.7039 1.1765 1.1765 1.0154 1.0154 0.8536 0.8536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.34083417
-Hartree energ DENC = -2058.91909858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.10023355
PAW double counting = 65887.61489004 -64809.39824594
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.46419831
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.93905926 eV
energy without entropy = -963.93905926 energy(sigma->0) = -963.93905926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0773: real time 0.0786
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 61.0707: real time 61.2533
DOS: cpu time 0.0045: real time 0.0044
CHARGE: cpu time 1.6599: real time 1.6637
MIXING: cpu time 0.0040: real time 0.0041
--------------------------------------------
LOOP: cpu time 62.8240: real time 63.0118
eigenvalue-minimisations : 11144
total energy-change (2. order) : 0.1143759E-05 (-0.6227435E-06)
number of electron 512.0000020 magnetization
augmentation part -7.8838132 magnetization
Broyden mixing:
rms(total) = 0.29856E-03 rms(broyden)= 0.29838E-03
rms(prec ) = 0.32516E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4288
2.5402 2.5402 1.7068 1.7068 1.2716 1.2716 1.0154 1.0154 0.8535 0.8535
0.9420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.34083417
-Hartree energ DENC = -2058.88954998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09819674
PAW double counting = 65891.73220304 -64813.51509349
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.43622220
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.93905812 eV
energy without entropy = -963.93905812 energy(sigma->0) = -963.93905812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0774: real time 0.0782
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 65.6679: real time 65.8234
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 1.6613: real time 1.6645
MIXING: cpu time 0.0040: real time 0.0040
--------------------------------------------
LOOP: cpu time 67.4228: real time 67.5824
eigenvalue-minimisations : 12208
total energy-change (2. order) : 0.4373578E-07 (-0.3881399E-07)
number of electron 512.0000020 magnetization
augmentation part -7.8837843 magnetization
Broyden mixing:
rms(total) = 0.12046E-03 rms(broyden)= 0.12045E-03
rms(prec ) = 0.13252E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4258
2.8239 2.5144 2.1344 1.3897 1.3897 1.2706 1.0865 1.0865 0.9594 0.8582
0.8582 0.7375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.34083417
-Hartree energ DENC = -2058.88988386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09821376
PAW double counting = 65891.10552707 -64812.88852504
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.43664662
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.93905807 eV
energy without entropy = -963.93905807 energy(sigma->0) = -963.93905807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.0786: real time 0.0789
SETDIJ: cpu time 0.0078: real time 0.0078
EDDAV: cpu time 66.4770: real time 66.6834
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 1.6701: real time 1.6732
MIXING: cpu time 0.0041: real time 0.0041
--------------------------------------------
LOOP: cpu time 68.2421: real time 68.4519
eigenvalue-minimisations : 12320
total energy-change (2. order) : 0.5556649E-07 (-0.1745135E-07)
number of electron 512.0000020 magnetization
augmentation part -7.8837864 magnetization
Broyden mixing:
rms(total) = 0.58505E-04 rms(broyden)= 0.58485E-04
rms(prec ) = 0.64378E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3955
2.6651 2.6651 1.8332 1.8332 1.3414 1.3414 1.0710 1.0710 0.9823 0.8384
0.8384 0.8307 0.8307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.34083417
-Hartree energ DENC = -2058.89056544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09828477
PAW double counting = 65891.24340062 -64813.02642110
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.43727977
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.93905802 eV
energy without entropy = -963.93905802 energy(sigma->0) = -963.93905802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.0775: real time 0.0783
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 62.1013: real time 62.2446
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 1.6595: real time 1.6655
MIXING: cpu time 0.0042: real time 0.0042
--------------------------------------------
LOOP: cpu time 63.8549: real time 64.0049
eigenvalue-minimisations : 11396
total energy-change (2. order) :-0.9356881E-08 (-0.4282488E-08)
number of electron 512.0000020 magnetization
augmentation part -7.8837830 magnetization
Broyden mixing:
rms(total) = 0.35709E-04 rms(broyden)= 0.35700E-04
rms(prec ) = 0.38747E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4362
3.0505 2.4783 2.4783 1.6428 1.6428 1.1556 1.1556 1.0338 1.0338 1.0065
1.0065 0.8267 0.8267 0.7692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.34083417
-Hartree energ DENC = -2058.89021565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09825962
PAW double counting = 65891.16888382 -64812.95191420
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.43696502
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.93905803 eV
energy without entropy = -963.93905803 energy(sigma->0) = -963.93905803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.0777: real time 0.0785
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 62.8780: real time 63.0958
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 1.6707: real time 1.6745
MIXING: cpu time 0.0044: real time 0.0044
--------------------------------------------
LOOP: cpu time 64.6428: real time 64.8653
eigenvalue-minimisations : 11536
total energy-change (2. order) : 0.1936132E-07 (-0.3843023E-09)
number of electron 512.0000020 magnetization
augmentation part -7.8837847 magnetization
Broyden mixing:
rms(total) = 0.14541E-04 rms(broyden)= 0.14539E-04
rms(prec ) = 0.17072E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4150
3.0307 2.4416 2.4416 1.8394 1.4876 1.2084 1.2084 1.1279 1.1279 0.9684
0.9684 0.9881 0.8260 0.8260 0.7343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.34083417
-Hartree energ DENC = -2058.89047561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09828293
PAW double counting = 65891.14419891 -64812.92723632
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.43720873
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.93905801 eV
energy without entropy = -963.93905801 energy(sigma->0) = -963.93905801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.0783: real time 0.0786
SETDIJ: cpu time 0.0078: real time 0.0078
EDDAV: cpu time 47.3184: real time 47.4487
DOS: cpu time 0.0045: real time 0.0044
CHARGE: cpu time 1.6677: real time 1.6750
MIXING: cpu time 0.0047: real time 0.0047
--------------------------------------------
LOOP: cpu time 49.0813: real time 49.2192
eigenvalue-minimisations : 7812
total energy-change (2. order) : 0.8156348E-08 ( 0.1368166E-09)
number of electron 512.0000020 magnetization
augmentation part -7.8837863 magnetization
Broyden mixing:
rms(total) = 0.48569E-05 rms(broyden)= 0.48556E-05
rms(prec ) = 0.54118E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3959
3.0255 2.4092 2.4092 1.9405 1.3396 1.3396 1.4322 1.1054 1.1054 0.9966
0.9966 0.9931 0.8371 0.8371 0.7833 0.7833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.34083417
-Hartree energ DENC = -2058.89074094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09830307
PAW double counting = 65891.15841345 -64812.94144776
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.43745081
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.93905800 eV
energy without entropy = -963.93905800 energy(sigma->0) = -963.93905800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.0777: real time 0.0783
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 40.5322: real time 40.6951
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 1.6732: real time 1.6763
MIXING: cpu time 0.0045: real time 0.0045
--------------------------------------------
LOOP: cpu time 42.2997: real time 42.4663
eigenvalue-minimisations : 6216
total energy-change (2. order) : 0.2160959E-08 ( 0.1147488E-09)
number of electron 512.0000020 magnetization
augmentation part -7.8837874 magnetization
Broyden mixing:
rms(total) = 0.46750E-05 rms(broyden)= 0.46735E-05
rms(prec ) = 0.52664E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3928
3.0183 2.4221 2.4221 1.6882 1.6882 1.3380 1.3380 1.2815 1.2815 1.0077
1.0077 0.9853 0.9136 0.9136 0.8157 0.8157 0.7402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.34083417
-Hartree energ DENC = -2058.89079907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09830757
PAW double counting = 65891.16734950 -64812.95038365
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.43750427
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.93905800 eV
energy without entropy = -963.93905800 energy(sigma->0) = -963.93905800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.0777: real time 0.0782
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 39.6275: real time 39.7498
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 1.7004: real time 1.7034
MIXING: cpu time 0.0044: real time 0.0044
--------------------------------------------
LOOP: cpu time 41.4221: real time 41.5480
eigenvalue-minimisations : 6048
total energy-change (2. order) :-0.1578883E-08 ( 0.2472478E-09)
number of electron 512.0000020 magnetization
augmentation part -7.8837872 magnetization
Broyden mixing:
rms(total) = 0.17351E-05 rms(broyden)= 0.17348E-05
rms(prec ) = 0.19319E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4019
3.0702 2.3984 2.3984 1.9111 1.5672 1.5672 1.5941 1.2437 1.2437 1.1061
1.1061 0.9674 0.9090 0.9090 0.8394 0.8394 0.8151 0.7497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.34083417
-Hartree energ DENC = -2058.89073005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09830194
PAW double counting = 65891.16500812 -64812.94804207
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.43744070
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.93905800 eV
energy without entropy = -963.93905800 energy(sigma->0) = -963.93905800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.0786: real time 0.0788
SETDIJ: cpu time 0.0077: real time 0.0077
EDDAV: cpu time 39.2563: real time 39.3533
DOS: cpu time 0.0044: real time 0.0044
--------------------------------------------
LOOP: cpu time 39.3469: real time 39.4442
eigenvalue-minimisations : 5908
total energy-change (2. order) :-0.4074536E-09 ( 0.1439382E-09)
number of electron 512.0000020 magnetization
augmentation part -7.8837872 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 710.18971114
Ewald energy TEWEN = -18159.34083417
-Hartree energ DENC = -2058.89068592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09829844
PAW double counting = 65891.16476636 -64812.94779975
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = 1094.43739951
atomic energy EATOM = 16012.35008640
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.93905800 eV
energy without entropy = -963.93905800 energy(sigma->0) = -963.93905800
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991
(the norm of the test charge is 1.0000)
1 -80.3948 2 -80.6380 3 -80.4039 4 -80.5471 5 -80.3948
6 -80.6380 7 -80.4039 8 -80.5471 9 -80.3948 10 -80.6380
11 -80.4039 12 -80.5471 13 -80.3948 14 -80.6380 15 -80.4039
16 -80.5471 17 -80.3948 18 -80.6380 19 -80.4039 20 -80.5471
21 -80.3948 22 -80.6380 23 -80.4039 24 -80.5471 25 -80.3948
26 -80.6380 27 -80.4039 28 -80.5471 29 -80.3948 30 -80.6380
31 -80.4039 32 -80.5471 33 -80.3948 34 -80.6380 35 -80.4039
36 -80.5471 37 -80.3948 38 -80.6380 39 -80.4039 40 -80.5471
41 -80.3948 42 -80.6380 43 -80.4039 44 -80.5471 45 -80.3948
46 -80.6380 47 -80.4039 48 -80.5471 49 -80.3948 50 -80.6380
51 -80.4039 52 -80.5471 53 -80.3948 54 -80.6380 55 -80.4039
56 -80.5471 57 -80.3948 58 -80.6380 59 -80.4039 60 -80.5471
61 -80.3948 62 -80.6380 63 -80.4039 64 -80.5471 65 -44.9186
66 -44.8883 67 -44.8246 68 -45.1026 69 -44.9186 70 -44.8883
71 -44.8246 72 -45.1026 73 -44.9186 74 -44.8883 75 -44.8246
76 -45.1026 77 -44.9186 78 -44.8883 79 -44.8246 80 -45.1026
81 -44.9186 82 -44.8883 83 -44.8246 84 -45.1026 85 -44.9186
86 -44.8883 87 -44.8246 88 -45.1026 89 -44.9186 90 -44.8883
91 -44.8246 92 -45.1026 93 -44.9186 94 -44.8883 95 -44.8246
96 -45.1026 97 -44.9186 98 -44.8883 99 -44.8246 100 -45.1026
101 -44.9186 102 -44.8883 103 -44.8246 104 -45.1026 105 -44.9186
106 -44.8883 107 -44.8246 108 -45.1026 109 -44.9186 110 -44.8883
111 -44.8246 112 -45.1026 113 -44.9186 114 -44.8883 115 -44.8246
116 -45.1026 117 -44.9186 118 -44.8883 119 -44.8246 120 -45.1026
121 -44.9186 122 -44.8883 123 -44.8246 124 -45.1026 125 -44.9186
126 -44.8883 127 -44.8246 128 -45.1026
E-fermi : 9.0247 XC(G=0): -11.3153 alpha+bet :-16.2924
Fermi energy: 9.0246819031
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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254 8.0304 2.00000
255 8.1091 2.00000
256 8.1091 2.00000
257 10.2564 0.00000
258 10.2564 0.00000
259 10.2564 0.00000
260 10.4609 0.00000
261 10.4609 0.00000
262 10.4609 0.00000
263 11.7119 0.00000
264 11.7119 0.00000
265 11.7375 0.00000
266 11.7375 0.00000
267 11.8237 0.00000
268 11.8237 0.00000
269 11.9786 0.00000
270 11.9786 0.00000
271 11.9786 0.00000
272 11.9786 0.00000
273 12.1737 0.00000
274 12.1737 0.00000
275 12.2674 0.00000
276 12.2674 0.00000
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278 12.3265 0.00000
279 12.3265 0.00000
280 12.3265 0.00000
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284 12.5301 0.00000
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286 12.7586 0.00000
287 12.7586 0.00000
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292 12.9710 0.00000
293 13.0708 0.00000
294 13.1049 0.00000
295 13.1049 0.00000
296 13.1572 0.00000
297 13.1572 0.00000
298 13.3117 0.00000
299 13.3117 0.00000
300 13.3117 0.00000
301 13.3117 0.00000
302 13.3387 0.00000
303 13.3387 0.00000
304 13.3387 0.00000
305 13.5798 0.00000
306 13.5798 0.00000
307 13.6678 0.00000
308 13.6678 0.00000
309 13.6723 0.00000
310 13.6921 0.00000
311 13.6921 0.00000
312 13.8295 0.00000
313 13.8295 0.00000
314 13.8295 0.00000
315 13.8755 0.00000
316 13.8755 0.00000
317 13.8755 0.00000
318 13.8755 0.00000
319 14.1578 0.00000
320 14.1578 0.00000
321 14.2403 0.00000
322 14.2758 0.00000
323 14.2758 0.00000
324 14.3143 0.00000
325 14.4015 0.00000
326 14.4015 0.00000
327 14.4256 0.00000
328 14.4256 0.00000
329 14.7078 0.00000
330 14.7078 0.00000
331 14.7086 0.00000
332 14.7086 0.00000
333 14.7086 0.00000
334 14.7086 0.00000
335 14.8003 0.00000
336 14.8005 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -7.2551 2.00000
2 -6.9872 2.00000
3 -6.2011 2.00000
4 -6.2011 2.00000
5 -6.0831 2.00000
6 -6.0450 2.00000
7 -5.9452 2.00000
8 -5.9452 2.00000
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10 -5.8249 2.00000
11 -5.7853 2.00000
12 -5.2037 2.00000
13 -5.0754 2.00000
14 -5.0754 2.00000
15 -5.0298 2.00000
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27 -4.1552 2.00000
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29 -3.9698 2.00000
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31 -3.9029 2.00000
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55 -2.6858 2.00000
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95 1.3479 2.00000
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101 1.8630 2.00000
102 1.9160 2.00000
103 1.9898 2.00000
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k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 1.6598: real time 1.6676
FORLOC: cpu time 0.0560: real time 0.0561
FORNL : cpu time 19.8278: real time 19.8597
STRESS: cpu time 53.1444: real time 53.3560
FORCOR: cpu time 0.1238: real time 0.1263
FORHAR: cpu time 0.0710: real time 0.0728
MIXING: cpu time 0.0049: real time 0.0049
OFIELD: cpu time 0.0002: real time 0.0009
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 710.18971 710.18971 710.18971
Ewald -6078.09657 -6078.06675 -6003.34541 0.00000 -0.02350 0.00000
Hartree 672.45265 672.46077 713.97735 0.00000 -0.00239 -0.00000
E(xc) -1819.54052 -1819.54108 -1817.92326 -0.00000 0.00013 -0.00000
Local -1293.20665 -1293.24528 -1400.04894 -0.00000 0.02453 0.00000
n-local 2163.37933 2163.37776 2150.18011 0.00000 -0.00359 -0.00000
augment -367.28038 -367.28439 -366.65032 0.00000 0.00041 -0.00000
Kinetic 6012.93113 6012.91902 6014.99733 -0.00000 0.00282 0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.82871 0.80977 1.37656 -0.00000 -0.00160 0.00000
in kB 0.99392 0.97121 1.65099 -0.00000 -0.00192 0.00000
external pressure = 1.21 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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-----------------------------------------------------------------------------------------------
0.542E-06 0.688E-02 -.116E+02 -.208E-12 0.602E-13 -.853E-13 -.436E-06 -.460E-02 0.116E+02 -.618E-08 -.329E-06 0.377E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.54402 0.89144 2.53287 -0.000000 0.000037 -0.547981
1.54402 4.45721 7.57501 0.000000 -0.000170 0.499162
0.00000 10.69730 10.10394 0.000000 -0.000106 0.352209
0.00000 0.00000 5.05768 0.000000 -0.000173 -0.355782
0.00000 3.56577 2.53287 -0.000000 -0.000113 -0.547983
0.00000 1.78289 7.57501 -0.000000 -0.000184 0.499165
1.54402 2.67433 10.10394 -0.000000 -0.000110 0.352235
1.54402 2.67433 5.05768 0.000000 -0.000084 -0.355803
1.54402 6.24010 2.53287 -0.000000 -0.000098 -0.547978
1.54402 9.80586 7.57501 0.000000 -0.000183 0.499158
0.00000 5.34865 10.10394 -0.000000 -0.000113 0.352225
0.00000 5.34865 5.05768 -0.000000 -0.000098 -0.355794
0.00000 8.91442 2.53287 -0.000000 -0.000129 -0.547969
0.00000 7.13154 7.57501 -0.000000 -0.000173 0.499160
1.54402 8.02298 10.10394 -0.000000 -0.000116 0.352224
1.54402 8.02298 5.05768 -0.000000 -0.000091 -0.355795
4.63208 0.89144 2.53287 -0.000000 0.000037 -0.547981
4.63208 4.45721 7.57501 -0.000000 -0.000170 0.499162
3.08805 10.69730 10.10394 -0.000000 -0.000106 0.352209
3.08805 0.00000 5.05768 -0.000000 -0.000173 -0.355782
3.08805 3.56577 2.53287 0.000000 -0.000113 -0.547983
3.08805 1.78289 7.57501 0.000000 -0.000184 0.499165
4.63208 2.67433 10.10394 -0.000000 -0.000110 0.352235
4.63208 2.67433 5.05768 -0.000000 -0.000084 -0.355803
4.63208 6.24010 2.53287 -0.000000 -0.000098 -0.547978
4.63208 9.80586 7.57501 0.000000 -0.000183 0.499158
3.08805 5.34865 10.10394 -0.000000 -0.000113 0.352225
3.08805 5.34865 5.05768 0.000000 -0.000098 -0.355794
3.08805 8.91442 2.53287 0.000000 -0.000129 -0.547969
3.08805 7.13154 7.57501 0.000000 -0.000173 0.499160
4.63208 8.02298 10.10394 0.000000 -0.000116 0.352224
4.63208 8.02298 5.05768 0.000000 -0.000091 -0.355795
7.72012 0.89144 2.53287 0.000000 0.000037 -0.547981
7.72012 4.45721 7.57501 -0.000000 -0.000170 0.499162
6.17610 10.69730 10.10394 -0.000000 -0.000106 0.352209
6.17610 0.00000 5.05768 -0.000000 -0.000173 -0.355782
6.17610 3.56577 2.53287 0.000000 -0.000114 -0.547983
6.17610 1.78289 7.57501 0.000000 -0.000184 0.499165
7.72012 2.67433 10.10394 -0.000000 -0.000110 0.352235
7.72012 2.67433 5.05768 -0.000000 -0.000084 -0.355803
7.72012 6.24010 2.53287 -0.000000 -0.000098 -0.547978
7.72012 9.80586 7.57501 0.000000 -0.000183 0.499158
6.17610 5.34865 10.10394 0.000000 -0.000113 0.352225
6.17610 5.34865 5.05768 -0.000000 -0.000098 -0.355794
6.17610 8.91442 2.53287 0.000000 -0.000129 -0.547969
6.17610 7.13154 7.57501 0.000000 -0.000173 0.499160
7.72012 8.02298 10.10394 -0.000000 -0.000116 0.352224
7.72012 8.02298 5.05768 0.000000 -0.000091 -0.355795
10.80818 0.89144 2.53287 0.000000 0.000037 -0.547981
10.80818 4.45721 7.57501 0.000000 -0.000170 0.499163
9.26415 10.69730 10.10394 0.000000 -0.000106 0.352209
9.26415 0.00000 5.05768 -0.000000 -0.000173 -0.355782
9.26415 3.56577 2.53287 -0.000000 -0.000114 -0.547983
9.26415 1.78289 7.57501 -0.000000 -0.000184 0.499165
10.80818 2.67433 10.10394 0.000000 -0.000110 0.352235
10.80818 2.67433 5.05768 0.000000 -0.000084 -0.355803
10.80818 6.24010 2.53287 0.000000 -0.000098 -0.547978
10.80818 9.80586 7.57501 -0.000000 -0.000183 0.499158
9.26415 5.34865 10.10394 0.000000 -0.000113 0.352224
9.26415 5.34865 5.05768 0.000000 -0.000098 -0.355794
9.26415 8.91442 2.53287 -0.000000 -0.000129 -0.547969
9.26415 7.13154 7.57501 -0.000000 -0.000173 0.499160
10.80818 8.02298 10.10394 -0.000000 -0.000116 0.352224
10.80818 8.02298 5.05768 -0.000000 -0.000091 -0.355795
1.54402 0.89144 4.40750 -0.000000 0.000176 0.726227
1.54402 4.45720 9.50239 0.000000 0.000161 -0.676624
0.00000 10.69730 1.88798 -0.000000 0.000048 0.195576
0.00000 10.69730 6.95397 -0.000000 0.000116 -0.192814
0.00000 3.56576 4.40750 -0.000000 0.000167 0.726238
0.00000 1.78288 9.50239 -0.000000 0.000156 -0.676620
1.54402 2.67433 1.88798 0.000000 0.000014 0.195599
1.54402 2.67433 6.95397 -0.000000 0.000078 -0.192816
1.54402 6.24009 4.40750 0.000000 0.000168 0.726234
1.54402 9.80585 9.50239 0.000000 0.000162 -0.676617
0.00000 5.34865 1.88798 0.000000 0.000070 0.195587
0.00000 5.34865 6.95397 0.000000 0.000082 -0.192814
0.00000 8.91441 4.40750 0.000000 0.000195 0.726236
0.00000 7.13153 9.50239 -0.000000 0.000163 -0.676620
1.54402 8.02298 1.88798 0.000000 0.000068 0.195584
1.54402 8.02298 6.95397 0.000000 0.000082 -0.192810
4.63208 0.89144 4.40750 -0.000000 0.000176 0.726227
4.63208 4.45720 9.50239 -0.000000 0.000161 -0.676624
3.08805 10.69730 1.88798 0.000000 0.000048 0.195576
3.08805 10.69730 6.95397 0.000000 0.000116 -0.192814
3.08805 3.56576 4.40750 -0.000000 0.000167 0.726238
3.08805 1.78288 9.50239 0.000000 0.000156 -0.676620
4.63208 2.67433 1.88798 -0.000000 0.000014 0.195599
4.63208 2.67433 6.95397 -0.000000 0.000078 -0.192816
4.63208 6.24009 4.40750 0.000000 0.000168 0.726234
4.63208 9.80585 9.50239 0.000000 0.000162 -0.676616
3.08805 5.34865 1.88798 -0.000000 0.000070 0.195587
3.08805 5.34865 6.95397 0.000000 0.000082 -0.192814
3.08805 8.91441 4.40750 -0.000000 0.000195 0.726236
3.08805 7.13153 9.50239 0.000000 0.000163 -0.676620
4.63208 8.02298 1.88798 0.000000 0.000069 0.195584
4.63208 8.02298 6.95397 0.000000 0.000082 -0.192810
7.72012 0.89144 4.40750 0.000000 0.000176 0.726227
7.72012 4.45720 9.50239 -0.000000 0.000161 -0.676624
6.17610 10.69730 1.88798 0.000000 0.000048 0.195576
6.17610 10.69730 6.95397 -0.000000 0.000116 -0.192814
6.17610 3.56576 4.40750 0.000000 0.000167 0.726238
6.17610 1.78288 9.50239 0.000000 0.000156 -0.676620
7.72012 2.67433 1.88798 0.000000 0.000014 0.195599
7.72012 2.67433 6.95397 0.000000 0.000078 -0.192816
7.72012 6.24009 4.40750 -0.000000 0.000168 0.726234
7.72012 9.80585 9.50239 0.000000 0.000162 -0.676616
6.17610 5.34865 1.88798 -0.000000 0.000070 0.195587
6.17610 5.34865 6.95397 -0.000000 0.000082 -0.192814
6.17610 8.91441 4.40750 -0.000000 0.000195 0.726236
6.17610 7.13153 9.50239 -0.000000 0.000163 -0.676620
7.72012 8.02298 1.88798 -0.000000 0.000069 0.195584
7.72012 8.02298 6.95397 -0.000000 0.000082 -0.192810
10.80818 0.89144 4.40750 0.000000 0.000176 0.726227
10.80818 4.45720 9.50239 -0.000000 0.000161 -0.676624
9.26415 10.69730 1.88798 -0.000000 0.000048 0.195576
9.26415 10.69730 6.95397 0.000000 0.000116 -0.192814
9.26415 3.56576 4.40750 0.000000 0.000167 0.726238
9.26415 1.78288 9.50239 -0.000000 0.000156 -0.676620
10.80818 2.67433 1.88798 -0.000000 0.000014 0.195599
10.80818 2.67433 6.95397 -0.000000 0.000078 -0.192816
10.80818 6.24009 4.40750 -0.000000 0.000168 0.726234
10.80818 9.80585 9.50239 -0.000000 0.000162 -0.676616
9.26415 5.34865 1.88798 -0.000000 0.000070 0.195587
9.26415 5.34865 6.95397 -0.000000 0.000082 -0.192814
9.26415 8.91441 4.40750 -0.000000 0.000195 0.726236
9.26415 7.13153 9.50239 0.000000 0.000163 -0.676620
10.80818 8.02298 1.88798 -0.000000 0.000069 0.195584
10.80818 8.02298 6.95397 -0.000000 0.000082 -0.192810
-----------------------------------------------------------------------------------
total drift: 0.000000 0.002281 0.000963
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -963.93905800 eV
energy without entropy= -963.93905800 energy(sigma->0) = -963.93905800
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0881: real time 0.0909
--------------------------------------------------------------------------------------------------------
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
HAMIL1: cpu time 28.6289: real time 28.7111
LRDIAG: cpu time 1.7331: real time 1.7380
LRDIIS: cpu time 78.5886: real time 78.8428
--------------------------------------------
LOOP: cpu time 108.9508: real time 109.2922
free energy TOTEN = -2838.37513775 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
HAMIL1: cpu time 28.6827: real time 28.7638
LRDIAG: cpu time 1.6963: real time 1.7010
LRDIIS: cpu time 46.2006: real time 46.3166
--------------------------------------------
LOOP: cpu time 76.5797: real time 76.7814
free energy TOTEN = -1861.43627923 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
HAMIL1: cpu time 28.5596: real time 28.6972
LRDIAG: cpu time 1.6310: real time 1.6334
LRDIIS: cpu time 47.6863: real time 47.8817
--------------------------------------------
LOOP: cpu time 77.8769: real time 78.2124
free energy TOTEN = -1864.94671277 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
LRDIAG: cpu time 1.6779: real time 1.6802
LRDIIS: cpu time 49.5759: real time 49.7802
--------------------------------------------
LOOP: cpu time 51.2538: real time 51.4604
free energy TOTEN = -1865.10044529 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
LRDIAG: cpu time 1.6660: real time 1.6685
LRDIIS: cpu time 50.7786: real time 50.9133
--------------------------------------------
LOOP: cpu time 52.4446: real time 52.5818
free energy TOTEN = -1865.11057423 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
LRDIAG: cpu time 1.6283: real time 1.6316
LRDIIS: cpu time 53.8678: real time 54.0099
--------------------------------------------
LOOP: cpu time 55.4962: real time 55.6415
free energy TOTEN = -1865.11025441 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
LRDIAG: cpu time 1.6727: real time 1.6772
LRDIIS: cpu time 57.2030: real time 57.4574
--------------------------------------------
LOOP: cpu time 58.8757: real time 59.1346
free energy TOTEN = -1865.10754835 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
LRDIAG: cpu time 1.6297: real time 1.6342
LRDIIS: cpu time 60.5147: real time 60.7181
--------------------------------------------
LOOP: cpu time 62.1444: real time 62.3523
free energy TOTEN = -1865.10856954 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
LRDIAG: cpu time 1.6359: real time 1.6421
LRDIIS: cpu time 61.3151: real time 61.5481
--------------------------------------------
LOOP: cpu time 62.9510: real time 63.1904
free energy TOTEN = -1865.10833243 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
LRDIAG: cpu time 1.6698: real time 1.6728
LRDIIS: cpu time 61.8327: real time 62.0679
--------------------------------------------
LOOP: cpu time 63.5025: real time 63.7405
free energy TOTEN = -1865.10787501 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
HAMIL1: cpu time 28.5456: real time 28.7166
LRDIAG: cpu time 1.6921: real time 1.6952
LRDIIS: cpu time 77.7788: real time 78.1867
--------------------------------------------
LOOP: cpu time 108.0167: real time 108.5987
free energy TOTEN = -2682.25035407 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
HAMIL1: cpu time 28.4694: real time 28.6393
LRDIAG: cpu time 1.6957: real time 1.6977
LRDIIS: cpu time 45.6776: real time 45.8271
--------------------------------------------
LOOP: cpu time 75.8427: real time 76.1642
free energy TOTEN = -1861.11058017 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
HAMIL1: cpu time 28.6730: real time 28.7685
LRDIAG: cpu time 1.6730: real time 1.6771
LRDIIS: cpu time 47.9139: real time 48.0250
--------------------------------------------
LOOP: cpu time 78.2599: real time 78.4706
free energy TOTEN = -1864.55346601 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
LRDIAG: cpu time 1.6307: real time 1.6334
LRDIIS: cpu time 49.8033: real time 50.0489
--------------------------------------------
LOOP: cpu time 51.4340: real time 51.6824
free energy TOTEN = -1864.69896412 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
LRDIAG: cpu time 1.6289: real time 1.6310
LRDIIS: cpu time 51.0674: real time 51.2045
--------------------------------------------
LOOP: cpu time 52.6963: real time 52.8354
free energy TOTEN = -1864.70606977 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
LRDIAG: cpu time 1.6739: real time 1.6773
LRDIIS: cpu time 54.1781: real time 54.2950
--------------------------------------------
LOOP: cpu time 55.8520: real time 55.9723
free energy TOTEN = -1864.70601000 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
LRDIAG: cpu time 1.6670: real time 1.6714
LRDIIS: cpu time 58.0439: real time 58.2306
--------------------------------------------
LOOP: cpu time 59.7109: real time 59.9020
free energy TOTEN = -1864.70696568 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
LRDIAG: cpu time 1.6310: real time 1.6343
LRDIIS: cpu time 61.3742: real time 61.5137
--------------------------------------------
LOOP: cpu time 63.0052: real time 63.1515
free energy TOTEN = -1864.70659243 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
LRDIAG: cpu time 1.6291: real time 1.6359
LRDIIS: cpu time 61.9358: real time 62.2251
--------------------------------------------
LOOP: cpu time 63.5648: real time 63.8575
free energy TOTEN = -1864.70698393 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
LRDIAG: cpu time 1.6650: real time 1.6671
LRDIIS: cpu time 63.0116: real time 63.1542
--------------------------------------------
LOOP: cpu time 64.6766: real time 64.8212
free energy TOTEN = -1864.70665720 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
HAMIL1: cpu time 28.4774: real time 28.5395
LRDIAG: cpu time 1.6885: real time 1.6923
LRDIIS: cpu time 78.7199: real time 78.8815
--------------------------------------------
LOOP: cpu time 108.8859: real time 109.1134
free energy TOTEN = -2819.99042573 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
HAMIL1: cpu time 28.6679: real time 28.7199
LRDIAG: cpu time 1.6904: real time 1.6923
LRDIIS: cpu time 45.9193: real time 46.0729
--------------------------------------------
LOOP: cpu time 76.2776: real time 76.4851
free energy TOTEN = -1851.75601484 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
HAMIL1: cpu time 28.6681: real time 28.7646
LRDIAG: cpu time 1.6269: real time 1.6341
LRDIIS: cpu time 47.9805: real time 48.1168
--------------------------------------------
LOOP: cpu time 78.2755: real time 78.5173
free energy TOTEN = -1855.57501295 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
LRDIAG: cpu time 1.6303: real time 1.6359
LRDIIS: cpu time 50.4033: real time 50.5124
--------------------------------------------
LOOP: cpu time 52.0335: real time 52.1466
free energy TOTEN = -1855.64467388 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
LRDIAG: cpu time 1.6276: real time 1.6311
LRDIIS: cpu time 51.1088: real time 51.2258
--------------------------------------------
LOOP: cpu time 52.7364: real time 52.8569
free energy TOTEN = -1855.60857915 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
LRDIAG: cpu time 1.6276: real time 1.6296
LRDIIS: cpu time 54.1872: real time 54.2937
--------------------------------------------
LOOP: cpu time 55.8148: real time 55.9232
free energy TOTEN = -1855.55230018 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
LRDIAG: cpu time 1.6266: real time 1.6284
LRDIIS: cpu time 57.0641: real time 57.2023
--------------------------------------------
LOOP: cpu time 58.6907: real time 58.8307
free energy TOTEN = -1855.61679944 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
LRDIAG: cpu time 1.6682: real time 1.6720
LRDIIS: cpu time 59.5123: real time 59.6674
--------------------------------------------
LOOP: cpu time 61.1805: real time 61.3395
free energy TOTEN = -1855.55662849 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
LRDIAG: cpu time 1.6275: real time 1.6300
LRDIIS: cpu time 61.0952: real time 61.2410
--------------------------------------------
LOOP: cpu time 62.7227: real time 62.8710
free energy TOTEN = -1855.58359311 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
LRDIAG: cpu time 1.6649: real time 1.6668
LRDIIS: cpu time 61.4445: real time 61.5714
--------------------------------------------
LOOP: cpu time 63.1095: real time 63.2383
free energy TOTEN = -1855.54091894 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 0.1750: real time 0.1794
HAMIL1: cpu time 16.2071: real time 16.2436
LRDIAG: cpu time 1.6343: real time 1.6359
LRDIIS: cpu time 56.0086: real time 56.1252
LRDIAG: cpu time 1.7285: real time 1.7318
--------------------------------------------
LOOP: cpu time 75.7543: real time 75.9182
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 = -22.49189965
---------------------------------------------------
free energy TOTEN = -22.49189965 eV
energy without entropy = -22.49189965
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 0.1752: real time 0.1754
HAMIL1: cpu time 16.2348: real time 16.2899
LRDIAG: cpu time 1.6310: real time 1.6326
LRDIIS: cpu time 47.1082: real time 47.2194
LRDIAG: cpu time 1.7349: real time 1.7384
--------------------------------------------
LOOP: cpu time 66.8846: real time 67.0561
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 = -23.08886017
---------------------------------------------------
free energy TOTEN = -23.08886017 eV
energy without entropy = -23.08886017
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 0.1746: real time 0.1753
HAMIL1: cpu time 16.2546: real time 16.2915
LRDIAG: cpu time 1.6326: real time 1.6349
LRDIIS: cpu time 47.8498: real time 47.9590
LRDIAG: cpu time 1.6290: real time 1.6316
--------------------------------------------
LOOP: cpu time 67.5411: real time 67.6929
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 = -23.09697929
---------------------------------------------------
free energy TOTEN = -23.09697929 eV
energy without entropy = -23.09697929
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 0.1752: real time 0.1757
HAMIL1: cpu time 16.1557: real time 16.1879
LRDIAG: cpu time 1.6416: real time 1.6435
LRDIIS: cpu time 48.5473: real time 48.6381
LRDIAG: cpu time 1.6284: real time 1.6336
--------------------------------------------
LOOP: cpu time 68.1487: real time 68.2793
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 = -23.09729554
---------------------------------------------------
free energy TOTEN = -23.09729554 eV
energy without entropy = -23.09729554
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 0.1748: real time 0.1751
HAMIL1: cpu time 16.2651: real time 16.2915
LRDIAG: cpu time 1.6696: real time 1.6710
LRDIIS: cpu time 48.8780: real time 49.0272
LRDIAG: cpu time 1.6718: real time 1.6746
--------------------------------------------
LOOP: cpu time 68.6599: real time 68.8399
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 = -23.09731308
---------------------------------------------------
free energy TOTEN = -23.09731308 eV
energy without entropy = -23.09731308
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 0.1753: real time 0.1757
HAMIL1: cpu time 16.1654: real time 16.1957
LRDIAG: cpu time 1.6272: real time 1.6319
LRDIIS: cpu time 50.2303: real time 50.3873
LRDIAG: cpu time 1.6301: real time 1.6319
--------------------------------------------
LOOP: cpu time 69.8289: real time 70.0230
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 = -23.09731440
---------------------------------------------------
free energy TOTEN = -23.09731440 eV
energy without entropy = -23.09731440
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 0.1746: real time 0.1750
HAMIL1: cpu time 16.1385: real time 16.2053
LRDIAG: cpu time 1.6646: real time 1.6668
LRDIIS: cpu time 51.6746: real time 51.7853
LRDIAG: cpu time 1.6315: real time 1.6352
--------------------------------------------
LOOP: cpu time 71.2843: real time 71.4681
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 = -23.09731452
---------------------------------------------------
free energy TOTEN = -23.09731452 eV
energy without entropy = -23.09731452
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 0.1748: real time 0.1753
HAMIL1: cpu time 16.1261: real time 16.1557
LRDIAG: cpu time 1.6771: real time 1.6790
LRDIIS: cpu time 52.9360: real time 53.2193
LRDIAG: cpu time 1.6279: real time 1.6296
--------------------------------------------
LOOP: cpu time 72.5424: real time 72.8593
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 = -23.09731451
---------------------------------------------------
free energy TOTEN = -23.09731451 eV
energy without entropy = -23.09731451
----------------------------------------- Iteration 1( 9) ---------------------------------------
POT+DIJ: cpu time 0.1740: real time 0.1749
HAMIL1: cpu time 16.1163: real time 16.1757
LRDIAG: cpu time 1.6903: real time 1.6918
LRDIIS: cpu time 54.1698: real time 54.3068
LRDIAG: cpu time 1.6766: real time 1.6794
--------------------------------------------
LOOP: cpu time 73.8276: real time 74.0294
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 = -23.09731451
---------------------------------------------------
free energy TOTEN = -23.09731451 eV
energy without entropy = -23.09731451
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 46.195 0.000 -0.000
dielectric tensor component 1 : 7.257 0.000 -0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 0.1841: real time 0.1852
HAMIL1: cpu time 16.2864: real time 16.3188
LRDIAG: cpu time 1.6327: real time 1.6349
LRDIIS: cpu time 55.9133: real time 56.0821
LRDIAG: cpu time 1.6951: real time 1.6967
--------------------------------------------
LOOP: cpu time 75.7122: real time 75.9186
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 = -22.48467768
---------------------------------------------------
free energy TOTEN = -22.48467768 eV
energy without entropy = -22.48467768
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 0.2155: real time 0.2178
HAMIL1: cpu time 16.2553: real time 16.3213
LRDIAG: cpu time 1.7715: real time 1.7743
LRDIIS: cpu time 47.1899: real time 47.3164
LRDIAG: cpu time 1.7284: real time 1.7312
--------------------------------------------
LOOP: cpu time 67.1611: real time 67.3615
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 = -23.07494806
---------------------------------------------------
free energy TOTEN = -23.07494806 eV
energy without entropy = -23.07494806
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 0.1757: real time 0.1757
HAMIL1: cpu time 16.3412: real time 16.3694
LRDIAG: cpu time 1.6322: real time 1.6356
LRDIIS: cpu time 47.8722: real time 47.9750
LRDIAG: cpu time 1.6787: real time 1.6806
--------------------------------------------
LOOP: cpu time 67.7005: real time 67.8372
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 = -23.08295237
---------------------------------------------------
free energy TOTEN = -23.08295237 eV
energy without entropy = -23.08295237
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 0.1730: real time 0.1763
HAMIL1: cpu time 16.3642: real time 16.3944
LRDIAG: cpu time 1.6308: real time 1.6335
LRDIIS: cpu time 48.5929: real time 48.7397
LRDIAG: cpu time 1.6302: real time 1.6328
--------------------------------------------
LOOP: cpu time 68.3916: real time 68.5773
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 = -23.08326111
---------------------------------------------------
free energy TOTEN = -23.08326111 eV
energy without entropy = -23.08326111
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 0.1745: real time 0.1748
HAMIL1: cpu time 16.1688: real time 16.2987
LRDIAG: cpu time 1.6658: real time 1.6678
LRDIIS: cpu time 48.8126: real time 48.9758
LRDIAG: cpu time 1.6447: real time 1.6501
--------------------------------------------
LOOP: cpu time 68.4668: real time 68.7676
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 = -23.08327827
---------------------------------------------------
free energy TOTEN = -23.08327827 eV
energy without entropy = -23.08327827
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 0.1756: real time 0.1759
HAMIL1: cpu time 16.3665: real time 16.4327
LRDIAG: cpu time 1.6308: real time 1.6329
LRDIIS: cpu time 50.5282: real time 50.6697
LRDIAG: cpu time 1.6312: real time 1.6340
--------------------------------------------
LOOP: cpu time 70.3329: real time 70.5459
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 = -23.08327953
---------------------------------------------------
free energy TOTEN = -23.08327953 eV
energy without entropy = -23.08327953
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 0.1753: real time 0.1762
HAMIL1: cpu time 16.2866: real time 16.3147
LRDIAG: cpu time 1.6879: real time 1.6917
LRDIIS: cpu time 51.8087: real time 51.9394
LRDIAG: cpu time 1.6325: real time 1.6342
--------------------------------------------
LOOP: cpu time 71.5916: real time 71.7572
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 = -23.08327964
---------------------------------------------------
free energy TOTEN = -23.08327964 eV
energy without entropy = -23.08327964
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 0.1776: real time 0.1781
HAMIL1: cpu time 16.3208: real time 16.3962
LRDIAG: cpu time 1.6764: real time 1.6791
LRDIIS: cpu time 52.5194: real time 52.7091
LRDIAG: cpu time 1.6292: real time 1.6325
--------------------------------------------
LOOP: cpu time 72.3240: real time 73.5265
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 = -23.08327962
---------------------------------------------------
free energy TOTEN = -23.08327962 eV
energy without entropy = -23.08327962
----------------------------------------- Iteration 2( 9) ---------------------------------------
POT+DIJ: cpu time 0.1987: real time 0.1993
HAMIL1: cpu time 16.2308: real time 16.3169
LRDIAG: cpu time 1.6292: real time 1.6318
LRDIIS: cpu time 53.6199: real time 53.9395
LRDIAG: cpu time 1.6679: real time 1.6699
--------------------------------------------
LOOP: cpu time 73.3471: real time 73.7582
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 = -23.08327962
---------------------------------------------------
free energy TOTEN = -23.08327962 eV
energy without entropy = -23.08327962
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.000 46.167 0.000
dielectric tensor component 2 : 0.000 7.254 0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 0.1832: real time 0.1842
HAMIL1: cpu time 16.2050: real time 16.2459
LRDIAG: cpu time 1.6415: real time 1.7005
LRDIIS: cpu time 56.3745: real time 56.5885
LRDIAG: cpu time 1.7314: real time 1.7343
--------------------------------------------
LOOP: cpu time 76.1363: real time 76.4541
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 = -23.47624828
---------------------------------------------------
free energy TOTEN = -23.47624828 eV
energy without entropy = -23.47624828
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 0.1742: real time 0.1748
HAMIL1: cpu time 16.2034: real time 16.2618
LRDIAG: cpu time 1.6345: real time 1.6379
LRDIIS: cpu time 46.4448: real time 46.5778
LRDIAG: cpu time 1.7406: real time 1.7460
--------------------------------------------
LOOP: cpu time 66.1981: real time 66.3988
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 = -24.21169732
---------------------------------------------------
free energy TOTEN = -24.21169732 eV
energy without entropy = -24.21169732
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 0.1744: real time 0.1748
HAMIL1: cpu time 16.2493: real time 16.2907
LRDIAG: cpu time 1.6314: real time 1.6340
LRDIIS: cpu time 47.3351: real time 47.4821
LRDIAG: cpu time 1.6729: real time 1.6763
--------------------------------------------
LOOP: cpu time 67.0636: real time 67.2585
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 = -24.22134368
---------------------------------------------------
free energy TOTEN = -24.22134368 eV
energy without entropy = -24.22134368
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 0.1748: real time 0.1763
HAMIL1: cpu time 16.3003: real time 16.3349
LRDIAG: cpu time 1.6440: real time 1.6534
LRDIIS: cpu time 48.1701: real time 48.2811
LRDIAG: cpu time 1.6306: real time 1.6346
--------------------------------------------
LOOP: cpu time 67.9205: real time 68.0808
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 = -24.22168610
---------------------------------------------------
free energy TOTEN = -24.22168610 eV
energy without entropy = -24.22168610
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 0.1746: real time 0.1751
HAMIL1: cpu time 16.2412: real time 16.3187
LRDIAG: cpu time 1.6279: real time 1.6305
LRDIIS: cpu time 48.1467: real time 48.3875
LRDIAG: cpu time 1.6291: real time 1.6317
--------------------------------------------
LOOP: cpu time 67.8200: real time 68.1440
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 = -24.22170450
---------------------------------------------------
free energy TOTEN = -24.22170450 eV
energy without entropy = -24.22170450
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 0.1744: real time 0.1750
HAMIL1: cpu time 16.1666: real time 16.2421
LRDIAG: cpu time 1.6742: real time 1.6784
LRDIIS: cpu time 50.1578: real time 50.2844
LRDIAG: cpu time 1.6791: real time 1.6816
--------------------------------------------
LOOP: cpu time 69.8527: real time 70.0621
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 = -24.22170570
---------------------------------------------------
free energy TOTEN = -24.22170570 eV
energy without entropy = -24.22170570
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 0.1740: real time 0.1749
HAMIL1: cpu time 16.3098: real time 16.3657
LRDIAG: cpu time 1.6293: real time 1.6325
LRDIIS: cpu time 52.0067: real time 52.1682
LRDIAG: cpu time 1.6897: real time 1.6958
--------------------------------------------
LOOP: cpu time 71.8100: real time 72.0376
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 = -24.22170578
---------------------------------------------------
free energy TOTEN = -24.22170578 eV
energy without entropy = -24.22170578
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 0.1747: real time 0.1753
HAMIL1: cpu time 16.2360: real time 16.2715
LRDIAG: cpu time 1.6317: real time 1.6342
LRDIIS: cpu time 53.0891: real time 53.2079
LRDIAG: cpu time 1.6292: real time 1.6317
--------------------------------------------
LOOP: cpu time 72.7611: real time 72.9210
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 = -24.22170575
---------------------------------------------------
free energy TOTEN = -24.22170575 eV
energy without entropy = -24.22170575
----------------------------------------- Iteration 3( 9) ---------------------------------------
POT+DIJ: cpu time 0.1746: real time 0.1751
HAMIL1: cpu time 16.2718: real time 16.3057
LRDIAG: cpu time 1.6299: real time 1.6342
LRDIIS: cpu time 53.3177: real time 53.5793
LRDIAG: cpu time 1.6286: real time 1.6319
--------------------------------------------
LOOP: cpu time 73.0231: real time 73.3268
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 = -24.22170582
---------------------------------------------------
free energy TOTEN = -24.22170582 eV
energy without entropy = -24.22170582
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.000 48.443
dielectric tensor component 3 : -0.000 -0.000 7.562
--------------------------------------------------------------------------------------------------------
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
------------------------------------------------------
7.257427 0.000001 -0.000014
0.000009 7.253647 -0.000015
-0.000019 0.000003 7.562033
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
POT+DIJ: cpu time 0.1835: real time 0.1836
HAMIL1: cpu time 16.3301: real time 16.4355
LRDIAG: cpu time 1.6312: real time 1.6347
LRDIIS: cpu time 55.8443: real time 56.0068
LRDIAG: cpu time 1.7044: real time 1.7159
--------------------------------------------
LOOP: cpu time 75.6940: real time 75.9774
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 = -22.49189965
---------------------------------------------------
free energy TOTEN = -22.49189965 eV
energy without entropy = -22.49189965
----------------------------------------- Iteration 1( 2) ---------------------------------------
POT+DIJ: cpu time 0.1753: real time 0.1756
HAMIL1: cpu time 16.4095: real time 16.4437
LRDIAG: cpu time 1.6811: real time 1.6892
LRDIIS: cpu time 47.1166: real time 47.3234
LRDIAG: cpu time 1.6928: real time 1.6950
MIXING: cpu time 0.0024: real time 0.0024
--------------------------------------------
LOOP: cpu time 70.2898: real time 70.5509
Broyden mixing:
rms(total) = 0.69617E+00 rms(broyden)= 0.69606E+00
rms(prec ) = 0.82059E+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 = -23.08886017
---------------------------------------------------
free energy TOTEN = -23.08886017 eV
energy without entropy = -23.08886017
----------------------------------------- Iteration 1( 3) ---------------------------------------
POT+DIJ: cpu time 0.1738: real time 0.1745
HAMIL1: cpu time 16.3202: real time 16.3818
LRDIAG: cpu time 1.6422: real time 1.6459
LRDIIS: cpu time 47.6340: real time 47.7311
LRDIAG: cpu time 1.6444: real time 1.6508
MIXING: cpu time 0.0028: real time 0.0028
--------------------------------------------
LOOP: cpu time 70.6026: real time 70.7793
Broyden mixing:
rms(total) = 0.41117E+00 rms(broyden)= 0.41116E+00
rms(prec ) = 0.47834E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3587
2.3587
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43853492
-V(xc)+E(xc) XCENC = 0.25254294
PAW double counting = 1.95198868 -1.94982777
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.25435794
---------------------------------------------------
free energy TOTEN = -22.43818901 eV
energy without entropy = -22.43818901
----------------------------------------- Iteration 1( 4) ---------------------------------------
POT+DIJ: cpu time 0.1742: real time 0.1746
HAMIL1: cpu time 16.3062: real time 16.3410
LRDIAG: cpu time 1.6399: real time 1.6430
LRDIIS: cpu time 47.4505: real time 47.5790
LRDIAG: cpu time 1.6708: real time 1.6744
MIXING: cpu time 0.0028: real time 0.0028
--------------------------------------------
LOOP: cpu time 70.4153: real time 70.5940
Broyden mixing:
rms(total) = 0.64102E-01 rms(broyden)= 0.64100E-01
rms(prec ) = 0.72821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2133
2.0500 2.3766
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.32983886
-V(xc)+E(xc) XCENC = 1.41768755
PAW double counting = 10.45330288 -10.43995477
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.44815100
---------------------------------------------------
free energy TOTEN = -22.34695421 eV
energy without entropy = -22.34695421
----------------------------------------- Iteration 1( 5) ---------------------------------------
POT+DIJ: cpu time 0.1723: real time 0.1765
HAMIL1: cpu time 16.3444: real time 16.3758
LRDIAG: cpu time 1.6852: real time 1.6878
LRDIIS: cpu time 48.1586: real time 48.3177
LRDIAG: cpu time 1.6745: real time 1.6768
MIXING: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 71.2015: real time 71.4087
Broyden mixing:
rms(total) = 0.78542E-02 rms(broyden)= 0.78532E-02
rms(prec ) = 0.85638E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0302
1.5358 2.4645 2.0903
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40633503
-V(xc)+E(xc) XCENC = 1.54879079
PAW double counting = 10.36628532 -10.35077507
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54034295
---------------------------------------------------
free energy TOTEN = -22.38237694 eV
energy without entropy = -22.38237694
----------------------------------------- Iteration 1( 6) ---------------------------------------
POT+DIJ: cpu time 0.1748: real time 0.1756
HAMIL1: cpu time 16.3372: real time 16.3980
LRDIAG: cpu time 1.6777: real time 1.6802
LRDIIS: cpu time 49.7189: real time 49.9938
LRDIAG: cpu time 1.6367: real time 1.6420
MIXING: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 72.7464: real time 73.0977
Broyden mixing:
rms(total) = 0.37194E-02 rms(broyden)= 0.37192E-02
rms(prec ) = 0.39931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1152
1.0589 3.0347 1.8641 2.5030
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41917903
-V(xc)+E(xc) XCENC = 1.56256309
PAW double counting = 10.14881025 -10.13336642
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.54631499
---------------------------------------------------
free energy TOTEN = -22.38748712 eV
energy without entropy = -22.38748712
----------------------------------------- Iteration 1( 7) ---------------------------------------
POT+DIJ: cpu time 0.2239: real time 0.2333
HAMIL1: cpu time 16.3993: real time 16.4326
LRDIAG: cpu time 1.6391: real time 1.6418
LRDIIS: cpu time 48.5949: real time 48.7773
LRDIAG: cpu time 1.6725: real time 1.6746
MIXING: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 71.7327: real time 71.9699
Broyden mixing:
rms(total) = 0.68725E-03 rms(broyden)= 0.68713E-03
rms(prec ) = 0.80088E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8681
2.8442 2.4374 1.9568 1.1820 0.9200
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42293660
-V(xc)+E(xc) XCENC = 1.56910240
PAW double counting = 9.94512329 -9.92978773
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55242982
---------------------------------------------------
free energy TOTEN = -22.39092845 eV
energy without entropy = -22.39092845
----------------------------------------- Iteration 1( 8) ---------------------------------------
POT+DIJ: cpu time 0.1735: real time 0.1737
HAMIL1: cpu time 16.4818: real time 16.5169
LRDIAG: cpu time 1.6683: real time 1.6738
LRDIIS: cpu time 50.2035: real time 50.3225
LRDIAG: cpu time 1.6259: real time 1.6308
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 73.3227: real time 73.4935
Broyden mixing:
rms(total) = 0.20394E-03 rms(broyden)= 0.20390E-03
rms(prec ) = 0.23770E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9007
2.9053 2.4567 2.1068 1.9793 0.9779 0.9779
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42543844
-V(xc)+E(xc) XCENC = 1.56984528
PAW double counting = 9.97052426 -9.95517622
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55055182
---------------------------------------------------
free energy TOTEN = -22.39079694 eV
energy without entropy = -22.39079694
----------------------------------------- Iteration 1( 9) ---------------------------------------
POT+DIJ: cpu time 0.1740: real time 0.1743
HAMIL1: cpu time 16.4335: real time 16.4919
LRDIAG: cpu time 1.6404: real time 1.6431
LRDIIS: cpu time 50.7422: real time 50.8886
LRDIAG: cpu time 1.6639: real time 1.6693
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 73.8678: real time 74.0880
Broyden mixing:
rms(total) = 0.39629E-04 rms(broyden)= 0.39616E-04
rms(prec ) = 0.45217E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8283
2.8888 2.4982 2.3150 1.8942 1.2476 1.0257 0.9288
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42497367
-V(xc)+E(xc) XCENC = 1.56978827
PAW double counting = 9.97197072 -9.95661314
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55103399
---------------------------------------------------
free energy TOTEN = -22.39086183 eV
energy without entropy = -22.39086183
----------------------------------------- Iteration 1( 10) ---------------------------------------
POT+DIJ: cpu time 0.1735: real time 0.1743
HAMIL1: cpu time 16.4039: real time 16.4543
LRDIAG: cpu time 1.6829: real time 1.6854
LRDIIS: cpu time 53.5100: real time 53.7201
LRDIAG: cpu time 1.6265: real time 1.6296
MIXING: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 76.6550: real time 76.9296
Broyden mixing:
rms(total) = 0.19787E-04 rms(broyden)= 0.19785E-04
rms(prec ) = 0.21692E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8812
2.9441 2.7003 2.4613 2.1659 1.8636 1.0028 0.9558 0.9558
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42499210
-V(xc)+E(xc) XCENC = 1.56977127
PAW double counting = 9.97204500 -9.95668822
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55099986
---------------------------------------------------
free energy TOTEN = -22.39086390 eV
energy without entropy = -22.39086390
----------------------------------------- Iteration 1( 11) ---------------------------------------
POT+DIJ: cpu time 0.1738: real time 0.1740
HAMIL1: cpu time 16.3236: real time 16.3634
LRDIAG: cpu time 1.6736: real time 1.6757
LRDIIS: cpu time 56.6124: real time 56.7303
LRDIAG: cpu time 1.6292: real time 1.6316
MIXING: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 79.5997: real time 79.7694
Broyden mixing:
rms(total) = 0.75376E-05 rms(broyden)= 0.75369E-05
rms(prec ) = 0.90871E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7867
2.9265 2.7339 2.4430 2.1759 1.9080 1.0461 1.0461 0.9549 0.8459
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42497193
-V(xc)+E(xc) XCENC = 1.56977740
PAW double counting = 9.97305211 -9.95769406
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55103052
---------------------------------------------------
free energy TOTEN = -22.39086700 eV
energy without entropy = -22.39086700
----------------------------------------- Iteration 1( 12) ---------------------------------------
POT+DIJ: cpu time 0.1742: real time 0.1746
HAMIL1: cpu time 16.3159: real time 16.4418
LRDIAG: cpu time 1.6408: real time 1.6434
LRDIIS: cpu time 58.6940: real time 58.8626
LRDIAG: cpu time 1.6286: real time 1.6312
MIXING: cpu time 0.0036: real time 0.0036
--------------------------------------------
LOOP: cpu time 81.5995: real time 81.9113
Broyden mixing:
rms(total) = 0.12811E-05 rms(broyden)= 0.12806E-05
rms(prec ) = 0.14129E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7406
2.9456 2.7173 2.4342 2.1732 1.8776 1.4090 1.0859 0.9436 0.9436 0.8760
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42498060
-V(xc)+E(xc) XCENC = 1.56977668
PAW double counting = 9.97299250 -9.95763472
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55102050
---------------------------------------------------
free energy TOTEN = -22.39086665 eV
energy without entropy = -22.39086665
----------------------------------------- Iteration 1( 13) ---------------------------------------
POT+DIJ: cpu time 0.1738: real time 0.1747
HAMIL1: cpu time 16.4130: real time 16.4411
LRDIAG: cpu time 1.6359: real time 1.6380
LRDIIS: cpu time 60.0391: real time 60.3163
LRDIAG: cpu time 1.6264: real time 1.6296
MIXING: cpu time 0.0036: real time 0.0036
--------------------------------------------
LOOP: cpu time 83.0320: real time 83.3639
Broyden mixing:
rms(total) = 0.11717E-05 rms(broyden)= 0.11716E-05
rms(prec ) = 0.13873E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7348
2.9721 2.7412 2.4324 2.3088 1.9385 1.9385 1.0875 0.9863 0.9863 0.9371
0.7544
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42498135
-V(xc)+E(xc) XCENC = 1.56977732
PAW double counting = 9.97298871 -9.95763096
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55102053
---------------------------------------------------
free energy TOTEN = -22.39086680 eV
energy without entropy = -22.39086680
----------------------------------------- Iteration 1( 14) ---------------------------------------
POT+DIJ: cpu time 0.1739: real time 0.1744
HAMIL1: cpu time 16.3422: real time 16.3709
LRDIAG: cpu time 1.6351: real time 1.6377
LRDIIS: cpu time 61.1956: real time 61.3399
LRDIAG: cpu time 1.6690: real time 1.6741
MIXING: cpu time 0.0036: real time 0.0036
--------------------------------------------
LOOP: cpu time 84.2041: real time 84.3918
Broyden mixing:
rms(total) = 0.30395E-06 rms(broyden)= 0.30386E-06
rms(prec ) = 0.33809E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6832
2.9789 2.7590 2.4265 2.4265 1.9834 1.9834 1.1189 0.9754 0.9740 0.9740
0.7992 0.7992
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42498313
-V(xc)+E(xc) XCENC = 1.56977762
PAW double counting = 9.97299372 -9.95763599
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.55101897
---------------------------------------------------
free energy TOTEN = -22.39086676 eV
energy without entropy = -22.39086676
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 44.384 0.000 -0.000
dielectric tensor component 1 : 7.012 0.000 -0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0557: real time 0.0564
FORNL : cpu time 19.8324: real time 19.8663
STRESS: cpu time 53.1228: real time 53.2587
FORCOR: cpu time 0.1216: real time 0.1219
OFIELD: cpu time 0.0007: real time 0.0007
FORLOC: cpu time 0.0557: real time 0.0557
FORNL : cpu time 19.8988: real time 19.9257
STRESS: cpu time 53.4386: real time 53.5688
FORCOR: cpu time 0.1219: real time 0.1220
OFIELD: cpu time 0.0007: real time 0.0007
FORNLD: cpu time 49.5361: real time 49.7108
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
-0.00127 -0.13733 48.61309 ( -0.00003 0.00673 1.91258)
-0.13735 0.00080 0.00012 ( 0.00673 -0.00002 0.00000)
48.61327 0.00010 0.00057 ( 1.91258 0.00000 -0.00002)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.00002 -0.00165 0.58305
-0.00165 0.00001 0.00000
0.58305 0.00000 0.00001
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.89144 2.53287 2.65983 0.00002 0.00001 ( 0.21294 4.00000)
1.54402 4.45721 7.57501 2.67819 -0.00000 0.00001 ( 0.21279 4.00000)
0.00000 10.69730 10.10394 2.68536 0.00001 0.00001 ( 0.21282 4.00000)
0.00000 0.00000 5.05768 2.66941 -0.00001 -0.00000 ( 0.21274 4.00000)
0.00000 3.56577 2.53287 2.65983 -0.00001 -0.00001 ( 0.21294 4.00000)
0.00000 1.78289 7.57501 2.67818 0.00000 -0.00000 ( 0.21279 4.00000)
1.54402 2.67433 10.10394 2.68536 0.00000 0.00002 ( 0.21282 4.00000)
1.54402 2.67433 5.05768 2.66941 -0.00001 0.00001 ( 0.21274 4.00000)
1.54402 6.24010 2.53287 2.65984 0.00000 0.00002 ( 0.21294 4.00000)
1.54402 9.80586 7.57501 2.67819 -0.00001 0.00000 ( 0.21279 4.00000)
0.00000 5.34865 10.10394 2.68536 -0.00001 0.00000 ( 0.21282 4.00000)
0.00000 5.34865 5.05768 2.66941 0.00001 0.00001 ( 0.21274 4.00000)
0.00000 8.91442 2.53287 2.65983 0.00002 0.00002 ( 0.21294 4.00000)
0.00000 7.13154 7.57501 2.67818 -0.00002 0.00001 ( 0.21279 4.00000)
1.54402 8.02298 10.10394 2.68537 -0.00000 -0.00001 ( 0.21282 4.00000)
1.54402 8.02298 5.05768 2.66941 0.00000 0.00000 ( 0.21274 4.00000)
4.63208 0.89144 2.53287 2.65983 -0.00000 0.00002 ( 0.21294 4.00000)
4.63208 4.45721 7.57501 2.67819 -0.00002 0.00001 ( 0.21279 4.00000)
3.08805 10.69730 10.10394 2.68536 -0.00001 0.00001 ( 0.21282 4.00000)
3.08805 0.00000 5.05768 2.66940 -0.00002 0.00001 ( 0.21274 4.00000)
3.08805 3.56577 2.53287 2.65982 0.00002 0.00002 ( 0.21294 4.00000)
3.08805 1.78289 7.57501 2.67818 -0.00001 0.00000 ( 0.21279 4.00000)
4.63208 2.67433 10.10394 2.68535 0.00000 -0.00000 ( 0.21282 4.00000)
4.63208 2.67433 5.05768 2.66941 0.00000 0.00001 ( 0.21274 4.00000)
4.63208 6.24010 2.53287 2.65983 0.00000 0.00002 ( 0.21294 4.00000)
4.63208 9.80586 7.57501 2.67817 0.00000 -0.00001 ( 0.21279 4.00000)
3.08805 5.34865 10.10394 2.68536 0.00001 0.00001 ( 0.21282 4.00000)
3.08805 5.34865 5.05768 2.66940 -0.00000 0.00000 ( 0.21274 4.00000)
3.08805 8.91442 2.53287 2.65982 -0.00000 0.00001 ( 0.21294 4.00000)
3.08805 7.13154 7.57501 2.67819 -0.00001 0.00000 ( 0.21279 4.00000)
4.63208 8.02298 10.10394 2.68537 -0.00001 0.00001 ( 0.21282 4.00000)
4.63208 8.02298 5.05768 2.66941 -0.00002 -0.00000 ( 0.21274 4.00000)
7.72012 0.89144 2.53287 2.65984 0.00002 0.00001 ( 0.21294 4.00000)
7.72012 4.45721 7.57501 2.67819 0.00000 0.00000 ( 0.21279 4.00000)
6.17610 10.69730 10.10394 2.68536 -0.00001 0.00002 ( 0.21282 4.00000)
6.17610 0.00000 5.05768 2.66940 -0.00001 -0.00000 ( 0.21274 4.00000)
6.17610 3.56577 2.53287 2.65982 0.00000 0.00000 ( 0.21294 4.00000)
6.17610 1.78289 7.57501 2.67817 -0.00001 -0.00002 ( 0.21279 4.00000)
7.72012 2.67433 10.10394 2.68538 0.00001 0.00001 ( 0.21282 4.00000)
7.72012 2.67433 5.05768 2.66940 -0.00001 -0.00000 ( 0.21274 4.00000)
7.72012 6.24010 2.53287 2.65983 -0.00000 0.00002 ( 0.21294 4.00000)
7.72012 9.80586 7.57501 2.67819 -0.00002 -0.00001 ( 0.21279 4.00000)
6.17610 5.34865 10.10394 2.68537 -0.00001 0.00000 ( 0.21282 4.00000)
6.17610 5.34865 5.05768 2.66939 -0.00001 0.00002 ( 0.21274 4.00000)
6.17610 8.91442 2.53287 2.65983 0.00001 0.00002 ( 0.21294 4.00000)
6.17610 7.13154 7.57501 2.67818 -0.00001 0.00000 ( 0.21279 4.00000)
7.72012 8.02298 10.10394 2.68536 -0.00000 -0.00000 ( 0.21282 4.00000)
7.72012 8.02298 5.05768 2.66941 0.00001 0.00001 ( 0.21274 4.00000)
10.80818 0.89144 2.53287 2.65984 -0.00000 -0.00000 ( 0.21294 4.00000)
10.80818 4.45721 7.57501 2.67818 -0.00000 0.00000 ( 0.21279 4.00000)
9.26415 10.69730 10.10394 2.68537 0.00000 -0.00001 ( 0.21282 4.00000)
9.26415 0.00000 5.05768 2.66940 0.00000 0.00001 ( 0.21274 4.00000)
9.26415 3.56577 2.53287 2.65983 0.00001 0.00002 ( 0.21294 4.00000)
9.26415 1.78289 7.57501 2.67818 -0.00002 0.00002 ( 0.21279 4.00000)
10.80818 2.67433 10.10394 2.68537 0.00000 -0.00000 ( 0.21282 4.00000)
10.80818 2.67433 5.05768 2.66941 -0.00001 -0.00000 ( 0.21274 4.00000)
10.80818 6.24010 2.53287 2.65982 0.00001 0.00001 ( 0.21294 4.00000)
10.80818 9.80586 7.57501 2.67818 -0.00001 -0.00000 ( 0.21279 4.00000)
9.26415 5.34865 10.10394 2.68536 0.00000 0.00002 ( 0.21282 4.00000)
9.26415 5.34865 5.05768 2.66942 -0.00002 0.00002 ( 0.21274 4.00000)
9.26415 8.91442 2.53287 2.65983 0.00001 0.00000 ( 0.21294 4.00000)
9.26415 7.13154 7.57501 2.67818 -0.00000 -0.00001 ( 0.21279 4.00000)
10.80818 8.02298 10.10394 2.68537 0.00001 0.00000 ( 0.21282 4.00000)
10.80818 8.02298 5.05768 2.66940 -0.00001 0.00001 ( 0.21274 4.00000)
1.54402 0.89144 4.40750 -2.69043 0.00001 -0.00001 ( -0.08971 4.00000)
1.54402 4.45720 9.50239 -2.69738 -0.00000 0.00005 ( -0.08971 4.00000)
0.00000 10.69730 1.88798 -2.64783 0.00002 0.00001 ( -0.08931 4.00000)
0.00000 10.69730 6.95397 -2.65172 -0.00000 -0.00004 ( -0.08981 4.00000)
0.00000 3.56576 4.40750 -2.69043 0.00000 0.00001 ( -0.08971 4.00000)
0.00000 1.78288 9.50239 -2.69738 -0.00002 0.00003 ( -0.08971 4.00000)
1.54402 2.67433 1.88798 -2.64781 -0.00002 -0.00000 ( -0.08931 4.00000)
1.54402 2.67433 6.95397 -2.65171 -0.00000 0.00001 ( -0.08981 4.00000)
1.54402 6.24009 4.40750 -2.69042 0.00001 0.00002 ( -0.08971 4.00000)
1.54402 9.80585 9.50239 -2.69740 -0.00003 -0.00003 ( -0.08971 4.00000)
0.00000 5.34865 1.88798 -2.64782 -0.00001 0.00002 ( -0.08931 4.00000)
0.00000 5.34865 6.95397 -2.65172 -0.00001 0.00003 ( -0.08981 4.00000)
0.00000 8.91441 4.40750 -2.69042 0.00000 0.00002 ( -0.08971 4.00000)
0.00000 7.13153 9.50239 -2.69736 0.00000 -0.00000 ( -0.08971 4.00000)
1.54402 8.02298 1.88798 -2.64783 -0.00000 0.00003 ( -0.08931 4.00000)
1.54402 8.02298 6.95397 -2.65170 0.00001 0.00001 ( -0.08981 4.00000)
4.63208 0.89144 4.40750 -2.69043 -0.00001 0.00001 ( -0.08971 4.00000)
4.63208 4.45720 9.50239 -2.69738 0.00000 -0.00002 ( -0.08971 4.00000)
3.08805 10.69730 1.88798 -2.64785 -0.00002 0.00000 ( -0.08931 4.00000)
3.08805 10.69730 6.95397 -2.65173 -0.00003 0.00001 ( -0.08981 4.00000)
3.08805 3.56576 4.40750 -2.69042 0.00000 0.00001 ( -0.08971 4.00000)
3.08805 1.78288 9.50239 -2.69738 -0.00001 -0.00002 ( -0.08971 4.00000)
4.63208 2.67433 1.88798 -2.64784 0.00001 0.00005 ( -0.08931 4.00000)
4.63208 2.67433 6.95397 -2.65169 -0.00000 0.00003 ( -0.08981 4.00000)
4.63208 6.24009 4.40750 -2.69043 -0.00001 0.00001 ( -0.08971 4.00000)
4.63208 9.80585 9.50239 -2.69738 -0.00002 0.00003 ( -0.08971 4.00000)
3.08805 5.34865 1.88798 -2.64784 0.00001 0.00004 ( -0.08931 4.00000)
3.08805 5.34865 6.95397 -2.65171 0.00000 0.00000 ( -0.08981 4.00000)
3.08805 8.91441 4.40750 -2.69043 -0.00001 0.00001 ( -0.08971 4.00000)
3.08805 7.13153 9.50239 -2.69738 -0.00002 0.00001 ( -0.08971 4.00000)
4.63208 8.02298 1.88798 -2.64782 -0.00000 -0.00000 ( -0.08931 4.00000)
4.63208 8.02298 6.95397 -2.65171 -0.00002 -0.00001 ( -0.08981 4.00000)
7.72012 0.89144 4.40750 -2.69043 -0.00001 0.00001 ( -0.08971 4.00000)
7.72012 4.45720 9.50239 -2.69739 -0.00002 0.00001 ( -0.08971 4.00000)
6.17610 10.69730 1.88798 -2.64784 0.00002 0.00001 ( -0.08931 4.00000)
6.17610 10.69730 6.95397 -2.65171 -0.00000 -0.00002 ( -0.08981 4.00000)
6.17610 3.56576 4.40750 -2.69044 -0.00001 0.00002 ( -0.08971 4.00000)
6.17610 1.78288 9.50239 -2.69739 0.00001 0.00003 ( -0.08971 4.00000)
7.72012 2.67433 1.88798 -2.64782 0.00001 0.00002 ( -0.08931 4.00000)
7.72012 2.67433 6.95397 -2.65170 0.00002 0.00000 ( -0.08981 4.00000)
7.72012 6.24009 4.40750 -2.69045 -0.00001 -0.00000 ( -0.08971 4.00000)
7.72012 9.80585 9.50239 -2.69738 0.00001 0.00001 ( -0.08971 4.00000)
6.17610 5.34865 1.88798 -2.64784 -0.00002 0.00000 ( -0.08931 4.00000)
6.17610 5.34865 6.95397 -2.65172 -0.00001 0.00001 ( -0.08981 4.00000)
6.17610 8.91441 4.40750 -2.69043 -0.00001 -0.00001 ( -0.08971 4.00000)
6.17610 7.13153 9.50239 -2.69737 0.00001 -0.00001 ( -0.08971 4.00000)
7.72012 8.02298 1.88798 -2.64784 0.00002 0.00000 ( -0.08931 4.00000)
7.72012 8.02298 6.95397 -2.65173 -0.00002 0.00002 ( -0.08981 4.00000)
10.80818 0.89144 4.40750 -2.69045 -0.00001 -0.00001 ( -0.08971 4.00000)
10.80818 4.45720 9.50239 -2.69737 -0.00002 0.00000 ( -0.08971 4.00000)
9.26415 10.69730 1.88798 -2.64782 -0.00000 0.00001 ( -0.08931 4.00000)
9.26415 10.69730 6.95397 -2.65172 0.00001 0.00002 ( -0.08981 4.00000)
9.26415 3.56576 4.40750 -2.69044 -0.00002 0.00002 ( -0.08971 4.00000)
9.26415 1.78288 9.50239 -2.69736 -0.00002 -0.00003 ( -0.08971 4.00000)
10.80818 2.67433 1.88798 -2.64784 0.00001 0.00001 ( -0.08931 4.00000)
10.80818 2.67433 6.95397 -2.65174 -0.00001 0.00000 ( -0.08981 4.00000)
10.80818 6.24009 4.40750 -2.69041 0.00001 0.00001 ( -0.08971 4.00000)
10.80818 9.80585 9.50239 -2.69740 -0.00001 0.00001 ( -0.08971 4.00000)
9.26415 5.34865 1.88798 -2.64784 0.00003 0.00001 ( -0.08931 4.00000)
9.26415 5.34865 6.95397 -2.65171 -0.00000 0.00002 ( -0.08981 4.00000)
9.26415 8.91441 4.40750 -2.69044 -0.00002 0.00003 ( -0.08971 4.00000)
9.26415 7.13153 9.50239 -2.69737 -0.00001 0.00003 ( -0.08971 4.00000)
10.80818 8.02298 1.88798 -2.64783 0.00001 0.00001 ( -0.08931 4.00000)
10.80818 8.02298 6.95397 -2.65171 0.00000 0.00002 ( -0.08981 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.08687 -0.00032 0.00096
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
POT+DIJ: cpu time 0.1837: real time 0.1843
HAMIL1: cpu time 16.4391: real time 16.4700
LRDIAG: cpu time 1.6407: real time 1.6676
LRDIIS: cpu time 55.9328: real time 56.2041
LRDIAG: cpu time 1.6913: real time 1.6934
--------------------------------------------
LOOP: cpu time 75.8883: real time 76.2201
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 = -22.48467768
---------------------------------------------------
free energy TOTEN = -22.48467768 eV
energy without entropy = -22.48467768
----------------------------------------- Iteration 2( 2) ---------------------------------------
POT+DIJ: cpu time 0.1747: real time 0.1754
HAMIL1: cpu time 16.3812: real time 16.4150
LRDIAG: cpu time 1.6321: real time 1.6354
LRDIIS: cpu time 47.1785: real time 47.2817
LRDIAG: cpu time 1.7334: real time 1.7383
MIXING: cpu time 0.0025: real time 0.0025
--------------------------------------------
LOOP: cpu time 70.2834: real time 70.4353
Broyden mixing:
rms(total) = 0.69610E+00 rms(broyden)= 0.69580E+00
rms(prec ) = 0.82033E+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 = -23.07494806
---------------------------------------------------
free energy TOTEN = -23.07494806 eV
energy without entropy = -23.07494806
----------------------------------------- Iteration 2( 3) ---------------------------------------
POT+DIJ: cpu time 0.1731: real time 0.1736
HAMIL1: cpu time 16.5605: real time 16.5986
LRDIAG: cpu time 1.6787: real time 1.6805
LRDIIS: cpu time 47.5318: real time 47.6526
LRDIAG: cpu time 1.6295: real time 1.6333
MIXING: cpu time 0.0027: real time 0.0027
--------------------------------------------
LOOP: cpu time 70.7549: real time 70.9287
Broyden mixing:
rms(total) = 0.41099E+00 rms(broyden)= 0.41097E+00
rms(prec ) = 0.47815E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3585
2.3585
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43849559
-V(xc)+E(xc) XCENC = 0.25278177
PAW double counting = 1.95201809 -1.94985701
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.24025455
---------------------------------------------------
free energy TOTEN = -22.42380730 eV
energy without entropy = -22.42380730
----------------------------------------- Iteration 2( 4) ---------------------------------------
POT+DIJ: cpu time 0.1741: real time 0.1746
HAMIL1: cpu time 16.4197: real time 16.4676
LRDIAG: cpu time 1.6413: real time 1.6438
LRDIIS: cpu time 48.0563: real time 48.1982
LRDIAG: cpu time 1.6290: real time 1.6314
MIXING: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 71.0442: real time 71.3337
Broyden mixing:
rms(total) = 0.64045E-01 rms(broyden)= 0.64039E-01
rms(prec ) = 0.72742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2122
2.0437 2.3807
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.32861432
-V(xc)+E(xc) XCENC = 1.41701034
PAW double counting = 10.45694629 -10.44359612
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.43478408
---------------------------------------------------
free energy TOTEN = -22.33303789 eV
energy without entropy = -22.33303789
----------------------------------------- Iteration 2( 5) ---------------------------------------
POT+DIJ: cpu time 0.1743: real time 0.1745
HAMIL1: cpu time 16.3912: real time 16.4230
LRDIAG: cpu time 1.6430: real time 1.6463
LRDIIS: cpu time 48.2612: real time 48.3783
LRDIAG: cpu time 1.6278: real time 1.6297
MIXING: cpu time 0.0031: real time 0.0031
--------------------------------------------
LOOP: cpu time 71.2547: real time 71.4171
Broyden mixing:
rms(total) = 0.78848E-02 rms(broyden)= 0.78831E-02
rms(prec ) = 0.85908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0229
1.5115 2.4598 2.0974
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.40643256
-V(xc)+E(xc) XCENC = 1.54869515
PAW double counting = 10.37001368 -10.35449973
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.52607421
---------------------------------------------------
free energy TOTEN = -22.36829767 eV
energy without entropy = -22.36829767
----------------------------------------- Iteration 2( 6) ---------------------------------------
POT+DIJ: cpu time 0.1734: real time 0.1748
HAMIL1: cpu time 16.4447: real time 16.4913
LRDIAG: cpu time 1.6353: real time 1.6806
LRDIIS: cpu time 49.8729: real time 49.9828
LRDIAG: cpu time 1.6295: real time 1.6316
MIXING: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 72.9223: real time 73.1405
Broyden mixing:
rms(total) = 0.37283E-02 rms(broyden)= 0.37278E-02
rms(prec ) = 0.40075E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1028
1.0510 2.9916 1.8624 2.5064
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41848267
-V(xc)+E(xc) XCENC = 1.56209954
PAW double counting = 10.14893524 -10.13349168
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53244144
---------------------------------------------------
free energy TOTEN = -22.37338101 eV
energy without entropy = -22.37338101
----------------------------------------- Iteration 2( 7) ---------------------------------------
POT+DIJ: cpu time 0.1739: real time 0.1744
HAMIL1: cpu time 16.4191: real time 16.4634
LRDIAG: cpu time 1.6393: real time 1.6415
LRDIIS: cpu time 48.5233: real time 48.7039
LRDIAG: cpu time 1.6294: real time 1.6316
MIXING: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 71.5833: real time 71.8235
Broyden mixing:
rms(total) = 0.66584E-03 rms(broyden)= 0.66558E-03
rms(prec ) = 0.78158E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8684
2.8253 2.4314 1.9617 0.9377 1.1862
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42245783
-V(xc)+E(xc) XCENC = 1.56870409
PAW double counting = 9.94534150 -9.93000936
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53839206
---------------------------------------------------
free energy TOTEN = -22.37681367 eV
energy without entropy = -22.37681367
----------------------------------------- Iteration 2( 8) ---------------------------------------
POT+DIJ: cpu time 0.1740: real time 0.1749
HAMIL1: cpu time 16.3300: real time 16.3837
LRDIAG: cpu time 1.6372: real time 1.6405
LRDIIS: cpu time 50.2279: real time 50.3748
LRDIAG: cpu time 1.6257: real time 1.6287
MIXING: cpu time 0.0031: real time 0.0031
--------------------------------------------
LOOP: cpu time 73.1927: real time 73.4197
Broyden mixing:
rms(total) = 0.20962E-03 rms(broyden)= 0.20951E-03
rms(prec ) = 0.24383E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8749
2.9040 2.4599 1.9616 1.9616 0.9812 0.9812
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42503273
-V(xc)+E(xc) XCENC = 1.56953634
PAW double counting = 9.96939690 -9.95405233
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53656460
---------------------------------------------------
free energy TOTEN = -22.37671642 eV
energy without entropy = -22.37671642
----------------------------------------- Iteration 2( 9) ---------------------------------------
POT+DIJ: cpu time 0.1741: real time 0.1745
HAMIL1: cpu time 16.3754: real time 16.4452
LRDIAG: cpu time 1.6851: real time 1.6878
LRDIIS: cpu time 50.5881: real time 50.7880
LRDIAG: cpu time 1.6726: real time 1.6781
MIXING: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 73.6512: real time 73.9378
Broyden mixing:
rms(total) = 0.50022E-04 rms(broyden)= 0.49996E-04
rms(prec ) = 0.55153E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8225
2.8853 2.4928 2.3132 1.8959 1.2080 1.0355 0.9267
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42455122
-V(xc)+E(xc) XCENC = 1.56947875
PAW double counting = 9.96920571 -9.95385331
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53706761
---------------------------------------------------
free energy TOTEN = -22.37678768 eV
energy without entropy = -22.37678768
----------------------------------------- Iteration 2( 10) ---------------------------------------
POT+DIJ: cpu time 0.1740: real time 0.1746
HAMIL1: cpu time 16.4425: real time 16.4769
LRDIAG: cpu time 1.6397: real time 1.6423
LRDIIS: cpu time 54.1143: real time 54.2938
LRDIAG: cpu time 1.6697: real time 1.6747
MIXING: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 77.1972: real time 77.4302
Broyden mixing:
rms(total) = 0.19773E-04 rms(broyden)= 0.19768E-04
rms(prec ) = 0.21773E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8305
2.9159 2.5535 2.4682 2.0229 1.6907 1.0600 0.9666 0.9666
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42458169
-V(xc)+E(xc) XCENC = 1.56946699
PAW double counting = 9.97034038 -9.95498734
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53702670
---------------------------------------------------
free energy TOTEN = -22.37678837 eV
energy without entropy = -22.37678837
----------------------------------------- Iteration 2( 11) ---------------------------------------
POT+DIJ: cpu time 0.1740: real time 0.1742
HAMIL1: cpu time 16.3609: real time 16.4344
LRDIAG: cpu time 1.6376: real time 1.6408
LRDIIS: cpu time 56.2839: real time 56.4559
LRDIAG: cpu time 1.6268: real time 1.6285
MIXING: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 79.2570: real time 79.5162
Broyden mixing:
rms(total) = 0.93642E-05 rms(broyden)= 0.93627E-05
rms(prec ) = 0.11253E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7913
2.9304 2.7211 2.4395 2.1018 1.9094 1.1481 1.0416 0.9622 0.8677
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42456078
-V(xc)+E(xc) XCENC = 1.56947386
PAW double counting = 9.97122223 -9.95586795
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53705914
---------------------------------------------------
free energy TOTEN = -22.37679178 eV
energy without entropy = -22.37679178
----------------------------------------- Iteration 2( 12) ---------------------------------------
POT+DIJ: cpu time 0.1743: real time 0.1747
HAMIL1: cpu time 16.4139: real time 16.4533
LRDIAG: cpu time 1.6408: real time 1.6433
LRDIIS: cpu time 58.0781: real time 58.3128
LRDIAG: cpu time 1.6303: real time 1.6328
MIXING: cpu time 0.0035: real time 0.0035
--------------------------------------------
LOOP: cpu time 81.0129: real time 81.4170
Broyden mixing:
rms(total) = 0.14406E-05 rms(broyden)= 0.14389E-05
rms(prec ) = 0.15326E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7346
2.9375 2.6926 2.4298 2.1607 1.8667 1.2221 1.2221 0.9510 0.9318 0.9318
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42456975
-V(xc)+E(xc) XCENC = 1.56947197
PAW double counting = 9.97123559 -9.95588163
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53704798
---------------------------------------------------
free energy TOTEN = -22.37679180 eV
energy without entropy = -22.37679180
----------------------------------------- Iteration 2( 13) ---------------------------------------
POT+DIJ: cpu time 0.1739: real time 0.1744
HAMIL1: cpu time 16.5106: real time 16.5407
LRDIAG: cpu time 1.6376: real time 1.6426
LRDIIS: cpu time 59.6056: real time 59.8906
LRDIAG: cpu time 1.6277: real time 1.6388
MIXING: cpu time 0.0036: real time 0.0036
--------------------------------------------
LOOP: cpu time 82.7026: real time 83.0424
Broyden mixing:
rms(total) = 0.12782E-05 rms(broyden)= 0.12781E-05
rms(prec ) = 0.15207E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7183
2.9512 2.7230 2.4217 2.2730 1.8652 1.7463 1.1739 0.9975 0.9975 0.9497
0.8028
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42456945
-V(xc)+E(xc) XCENC = 1.56947268
PAW double counting = 9.97125485 -9.95590087
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53704915
---------------------------------------------------
free energy TOTEN = -22.37679194 eV
energy without entropy = -22.37679194
----------------------------------------- Iteration 2( 14) ---------------------------------------
POT+DIJ: cpu time 0.1733: real time 0.1738
HAMIL1: cpu time 16.4895: real time 16.5221
LRDIAG: cpu time 1.6346: real time 1.6371
LRDIIS: cpu time 60.8681: real time 61.1141
LRDIAG: cpu time 1.6653: real time 1.6675
MIXING: cpu time 0.0037: real time 0.0037
--------------------------------------------
LOOP: cpu time 83.9741: real time 84.2729
Broyden mixing:
rms(total) = 0.31635E-06 rms(broyden)= 0.31618E-06
rms(prec ) = 0.34340E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6795
2.9591 2.7384 2.4158 2.4158 1.8963 1.8963 1.1887 1.0566 0.9940 0.9978
0.8388 0.7564
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42457145
-V(xc)+E(xc) XCENC = 1.56947302
PAW double counting = 9.97125824 -9.95590429
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -21.53704743
---------------------------------------------------
free energy TOTEN = -22.37679190 eV
energy without entropy = -22.37679190
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.000 44.356 0.000
dielectric tensor component 2 : 0.000 7.008 0.000
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0557: real time 0.0557
FORNL : cpu time 19.8303: real time 19.8885
STRESS: cpu time 53.4147: real time 53.5532
FORCOR: cpu time 0.1215: real time 0.1216
OFIELD: cpu time 0.0007: real time 0.0007
FORLOC: cpu time 0.0559: real time 0.0559
FORNL : cpu time 19.8502: real time 19.8791
STRESS: cpu time 53.3108: real time 53.4763
FORCOR: cpu time 0.1218: real time 0.1221
OFIELD: cpu time 0.0007: real time 0.0007
FORNLD: cpu time 49.5311: real time 49.7589
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
-0.13908 -0.00006 0.00012 ( 0.00672 0.00000 0.00000)
-0.00005 0.13926 48.61003 ( 0.00000 -0.00671 1.91265)
0.00012 48.61023 0.00003 ( 0.00000 1.91265 -0.00000)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
-0.00167 -0.00000 0.00000
-0.00000 0.00167 0.58301
0.00000 0.58301 0.00000
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.89144 2.53287 -0.00001 2.66004 0.00002 ( 0.21294 4.00000)
1.54402 4.45721 7.57501 -0.00001 2.67838 0.00000 ( 0.21279 4.00000)
0.00000 10.69730 10.10394 0.00001 2.68550 -0.00000 ( 0.21282 4.00000)
0.00000 0.00000 5.05768 0.00000 2.66958 -0.00001 ( 0.21274 4.00000)
0.00000 3.56577 2.53287 0.00001 2.66003 0.00001 ( 0.21294 4.00000)
0.00000 1.78289 7.57501 -0.00000 2.67835 -0.00002 ( 0.21279 4.00000)
1.54402 2.67433 10.10394 0.00001 2.68550 -0.00000 ( 0.21282 4.00000)
1.54402 2.67433 5.05768 -0.00000 2.66959 -0.00002 ( 0.21274 4.00000)
1.54402 6.24010 2.53287 0.00000 2.66002 0.00002 ( 0.21294 4.00000)
1.54402 9.80586 7.57501 0.00000 2.67836 0.00001 ( 0.21279 4.00000)
0.00000 5.34865 10.10394 -0.00001 2.68550 -0.00000 ( 0.21282 4.00000)
0.00000 5.34865 5.05768 0.00001 2.66958 -0.00001 ( 0.21274 4.00000)
0.00000 8.91442 2.53287 -0.00001 2.66002 0.00001 ( 0.21294 4.00000)
0.00000 7.13154 7.57501 0.00000 2.67837 0.00000 ( 0.21279 4.00000)
1.54402 8.02298 10.10394 -0.00000 2.68551 -0.00000 ( 0.21282 4.00000)
1.54402 8.02298 5.05768 0.00000 2.66958 -0.00001 ( 0.21274 4.00000)
4.63208 0.89144 2.53287 0.00001 2.66001 0.00001 ( 0.21294 4.00000)
4.63208 4.45721 7.57501 -0.00001 2.67836 -0.00000 ( 0.21279 4.00000)
3.08805 10.69730 10.10394 -0.00001 2.68551 -0.00001 ( 0.21282 4.00000)
3.08805 0.00000 5.05768 -0.00000 2.66958 -0.00001 ( 0.21274 4.00000)
3.08805 3.56577 2.53287 -0.00001 2.66003 0.00001 ( 0.21294 4.00000)
3.08805 1.78289 7.57501 0.00000 2.67836 -0.00000 ( 0.21279 4.00000)
4.63208 2.67433 10.10394 -0.00000 2.68550 -0.00001 ( 0.21282 4.00000)
4.63208 2.67433 5.05768 -0.00001 2.66958 -0.00001 ( 0.21274 4.00000)
4.63208 6.24010 2.53287 -0.00001 2.66003 0.00003 ( 0.21294 4.00000)
4.63208 9.80586 7.57501 -0.00001 2.67836 -0.00002 ( 0.21279 4.00000)
3.08805 5.34865 10.10394 -0.00000 2.68551 0.00001 ( 0.21282 4.00000)
3.08805 5.34865 5.05768 -0.00000 2.66958 -0.00001 ( 0.21274 4.00000)
3.08805 8.91442 2.53287 0.00001 2.66002 0.00002 ( 0.21294 4.00000)
3.08805 7.13154 7.57501 -0.00000 2.67836 -0.00002 ( 0.21279 4.00000)
4.63208 8.02298 10.10394 -0.00000 2.68550 0.00001 ( 0.21282 4.00000)
4.63208 8.02298 5.05768 -0.00000 2.66959 -0.00002 ( 0.21274 4.00000)
7.72012 0.89144 2.53287 -0.00001 2.66004 0.00003 ( 0.21294 4.00000)
7.72012 4.45721 7.57501 -0.00000 2.67836 -0.00001 ( 0.21279 4.00000)
6.17610 10.69730 10.10394 0.00003 2.68552 -0.00000 ( 0.21282 4.00000)
6.17610 0.00000 5.05768 -0.00000 2.66957 -0.00002 ( 0.21274 4.00000)
6.17610 3.56577 2.53287 0.00002 2.66002 0.00001 ( 0.21294 4.00000)
6.17610 1.78289 7.57501 -0.00000 2.67838 -0.00001 ( 0.21279 4.00000)
7.72012 2.67433 10.10394 0.00001 2.68550 0.00001 ( 0.21282 4.00000)
7.72012 2.67433 5.05768 0.00001 2.66957 -0.00002 ( 0.21274 4.00000)
7.72012 6.24010 2.53287 0.00001 2.66003 0.00001 ( 0.21294 4.00000)
7.72012 9.80586 7.57501 0.00000 2.67837 0.00001 ( 0.21279 4.00000)
6.17610 5.34865 10.10394 -0.00000 2.68549 0.00001 ( 0.21282 4.00000)
6.17610 5.34865 5.05768 -0.00001 2.66959 -0.00002 ( 0.21274 4.00000)
6.17610 8.91442 2.53287 -0.00000 2.66003 0.00002 ( 0.21294 4.00000)
6.17610 7.13154 7.57501 -0.00000 2.67835 -0.00002 ( 0.21279 4.00000)
7.72012 8.02298 10.10394 -0.00000 2.68552 -0.00001 ( 0.21282 4.00000)
7.72012 8.02298 5.05768 -0.00001 2.66959 -0.00002 ( 0.21274 4.00000)
10.80818 0.89144 2.53287 0.00001 2.66003 -0.00000 ( 0.21294 4.00000)
10.80818 4.45721 7.57501 0.00000 2.67836 0.00000 ( 0.21279 4.00000)
9.26415 10.69730 10.10394 -0.00000 2.68551 -0.00000 ( 0.21282 4.00000)
9.26415 0.00000 5.05768 -0.00001 2.66958 -0.00002 ( 0.21274 4.00000)
9.26415 3.56577 2.53287 -0.00001 2.66003 0.00001 ( 0.21294 4.00000)
9.26415 1.78289 7.57501 0.00000 2.67835 -0.00000 ( 0.21279 4.00000)
10.80818 2.67433 10.10394 -0.00001 2.68551 -0.00001 ( 0.21282 4.00000)
10.80818 2.67433 5.05768 -0.00001 2.66959 -0.00001 ( 0.21274 4.00000)
10.80818 6.24010 2.53287 0.00001 2.66004 0.00001 ( 0.21294 4.00000)
10.80818 9.80586 7.57501 -0.00001 2.67836 0.00000 ( 0.21279 4.00000)
9.26415 5.34865 10.10394 -0.00000 2.68551 -0.00000 ( 0.21282 4.00000)
9.26415 5.34865 5.05768 -0.00001 2.66957 -0.00002 ( 0.21274 4.00000)
9.26415 8.91442 2.53287 0.00003 2.66002 0.00002 ( 0.21294 4.00000)
9.26415 7.13154 7.57501 0.00001 2.67837 -0.00000 ( 0.21279 4.00000)
10.80818 8.02298 10.10394 0.00000 2.68552 0.00001 ( 0.21282 4.00000)
10.80818 8.02298 5.05768 0.00000 2.66959 -0.00000 ( 0.21274 4.00000)
1.54402 0.89144 4.40750 0.00000 -2.68992 0.00003 ( -0.08971 4.00000)
1.54402 4.45720 9.50239 -0.00000 -2.69697 0.00001 ( -0.08971 4.00000)
0.00000 10.69730 1.88798 -0.00003 -2.64727 -0.00000 ( -0.08931 4.00000)
0.00000 10.69730 6.95397 -0.00001 -2.65129 0.00000 ( -0.08981 4.00000)
0.00000 3.56576 4.40750 0.00001 -2.68992 0.00001 ( -0.08971 4.00000)
0.00000 1.78288 9.50239 -0.00000 -2.69696 -0.00001 ( -0.08971 4.00000)
1.54402 2.67433 1.88798 0.00001 -2.64726 0.00001 ( -0.08931 4.00000)
1.54402 2.67433 6.95397 -0.00002 -2.65132 0.00000 ( -0.08981 4.00000)
1.54402 6.24009 4.40750 0.00000 -2.68993 0.00003 ( -0.08971 4.00000)
1.54402 9.80585 9.50239 -0.00000 -2.69694 0.00001 ( -0.08971 4.00000)
0.00000 5.34865 1.88798 0.00000 -2.64728 -0.00002 ( -0.08931 4.00000)
0.00000 5.34865 6.95397 0.00001 -2.65130 0.00002 ( -0.08981 4.00000)
0.00000 8.91441 4.40750 -0.00000 -2.68992 0.00001 ( -0.08971 4.00000)
0.00000 7.13153 9.50239 0.00000 -2.69695 -0.00001 ( -0.08971 4.00000)
1.54402 8.02298 1.88798 -0.00001 -2.64728 0.00000 ( -0.08931 4.00000)
1.54402 8.02298 6.95397 0.00001 -2.65128 0.00001 ( -0.08981 4.00000)
4.63208 0.89144 4.40750 -0.00001 -2.68995 0.00000 ( -0.08971 4.00000)
4.63208 4.45720 9.50239 0.00001 -2.69696 0.00001 ( -0.08971 4.00000)
3.08805 10.69730 1.88798 -0.00000 -2.64729 -0.00004 ( -0.08931 4.00000)
3.08805 10.69730 6.95397 0.00003 -2.65131 -0.00000 ( -0.08981 4.00000)
3.08805 3.56576 4.40750 0.00000 -2.68992 0.00002 ( -0.08971 4.00000)
3.08805 1.78288 9.50239 0.00000 -2.69694 -0.00002 ( -0.08971 4.00000)
4.63208 2.67433 1.88798 0.00000 -2.64730 -0.00001 ( -0.08931 4.00000)
4.63208 2.67433 6.95397 0.00000 -2.65126 -0.00002 ( -0.08981 4.00000)
4.63208 6.24009 4.40750 0.00001 -2.68991 0.00001 ( -0.08971 4.00000)
4.63208 9.80585 9.50239 0.00000 -2.69693 -0.00001 ( -0.08971 4.00000)
3.08805 5.34865 1.88798 -0.00002 -2.64731 0.00000 ( -0.08931 4.00000)
3.08805 5.34865 6.95397 -0.00001 -2.65127 0.00000 ( -0.08981 4.00000)
3.08805 8.91441 4.40750 -0.00000 -2.68992 0.00000 ( -0.08971 4.00000)
3.08805 7.13153 9.50239 0.00002 -2.69695 0.00003 ( -0.08971 4.00000)
4.63208 8.02298 1.88798 -0.00001 -2.64727 0.00002 ( -0.08931 4.00000)
4.63208 8.02298 6.95397 -0.00000 -2.65131 0.00000 ( -0.08981 4.00000)
7.72012 0.89144 4.40750 -0.00001 -2.68993 0.00001 ( -0.08971 4.00000)
7.72012 4.45720 9.50239 0.00000 -2.69695 0.00003 ( -0.08971 4.00000)
6.17610 10.69730 1.88798 0.00000 -2.64731 -0.00002 ( -0.08931 4.00000)
6.17610 10.69730 6.95397 -0.00001 -2.65129 0.00000 ( -0.08981 4.00000)
6.17610 3.56576 4.40750 -0.00001 -2.68995 -0.00002 ( -0.08971 4.00000)
6.17610 1.78288 9.50239 0.00001 -2.69695 0.00002 ( -0.08971 4.00000)
7.72012 2.67433 1.88798 0.00001 -2.64727 0.00002 ( -0.08931 4.00000)
7.72012 2.67433 6.95397 -0.00002 -2.65130 0.00002 ( -0.08981 4.00000)
7.72012 6.24009 4.40750 -0.00000 -2.68993 0.00003 ( -0.08971 4.00000)
7.72012 9.80585 9.50239 -0.00000 -2.69693 -0.00001 ( -0.08971 4.00000)
6.17610 5.34865 1.88798 0.00000 -2.64729 -0.00002 ( -0.08931 4.00000)
6.17610 5.34865 6.95397 0.00001 -2.65129 0.00001 ( -0.08981 4.00000)
6.17610 8.91441 4.40750 0.00000 -2.68992 0.00002 ( -0.08971 4.00000)
6.17610 7.13153 9.50239 0.00001 -2.69692 -0.00001 ( -0.08971 4.00000)
7.72012 8.02298 1.88798 -0.00000 -2.64730 -0.00001 ( -0.08931 4.00000)
7.72012 8.02298 6.95397 0.00001 -2.65131 0.00001 ( -0.08981 4.00000)
10.80818 0.89144 4.40750 -0.00002 -2.68992 0.00002 ( -0.08971 4.00000)
10.80818 4.45720 9.50239 -0.00001 -2.69695 -0.00001 ( -0.08971 4.00000)
9.26415 10.69730 1.88798 0.00001 -2.64729 -0.00000 ( -0.08931 4.00000)
9.26415 10.69730 6.95397 -0.00001 -2.65129 -0.00000 ( -0.08981 4.00000)
9.26415 3.56576 4.40750 -0.00000 -2.68990 0.00005 ( -0.08971 4.00000)
9.26415 1.78288 9.50239 0.00001 -2.69695 0.00001 ( -0.08971 4.00000)
10.80818 2.67433 1.88798 0.00001 -2.64728 -0.00000 ( -0.08931 4.00000)
10.80818 2.67433 6.95397 0.00002 -2.65131 0.00002 ( -0.08981 4.00000)
10.80818 6.24009 4.40750 0.00001 -2.68992 0.00000 ( -0.08971 4.00000)
10.80818 9.80585 9.50239 0.00001 -2.69695 0.00002 ( -0.08971 4.00000)
9.26415 5.34865 1.88798 -0.00000 -2.64731 -0.00000 ( -0.08931 4.00000)
9.26415 5.34865 6.95397 0.00003 -2.65131 0.00001 ( -0.08981 4.00000)
9.26415 8.91441 4.40750 -0.00001 -2.68994 -0.00000 ( -0.08971 4.00000)
9.26415 7.13153 9.50239 -0.00001 -2.69693 0.00001 ( -0.08971 4.00000)
10.80818 8.02298 1.88798 -0.00001 -2.64729 0.00000 ( -0.08931 4.00000)
10.80818 8.02298 6.95397 -0.00002 -2.65129 0.00001 ( -0.08981 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00000 0.12839 0.00020
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
POT+DIJ: cpu time 0.1832: real time 0.1833
HAMIL1: cpu time 16.3396: real time 16.3709
LRDIAG: cpu time 1.6328: real time 1.6367
LRDIIS: cpu time 56.4549: real time 56.6197
LRDIAG: cpu time 1.7333: real time 1.7361
--------------------------------------------
LOOP: cpu time 76.3445: real time 76.5477
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 = -23.47624828
---------------------------------------------------
free energy TOTEN = -23.47624828 eV
energy without entropy = -23.47624828
----------------------------------------- Iteration 3( 2) ---------------------------------------
POT+DIJ: cpu time 0.1744: real time 0.1750
HAMIL1: cpu time 16.2508: real time 16.4464
LRDIAG: cpu time 1.6339: real time 1.6360
LRDIIS: cpu time 46.6813: real time 46.8541
LRDIAG: cpu time 1.7459: real time 1.7783
MIXING: cpu time 0.0026: real time 0.0026
--------------------------------------------
LOOP: cpu time 69.6522: real time 70.0627
Broyden mixing:
rms(total) = 0.70304E+00 rms(broyden)= 0.70264E+00
rms(prec ) = 0.82590E+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 = -24.21169732
---------------------------------------------------
free energy TOTEN = -24.21169732 eV
energy without entropy = -24.21169732
----------------------------------------- Iteration 3( 3) ---------------------------------------
POT+DIJ: cpu time 0.1738: real time 0.1743
HAMIL1: cpu time 16.3514: real time 16.3951
LRDIAG: cpu time 1.6888: real time 1.6912
LRDIIS: cpu time 46.8578: real time 47.0124
LRDIAG: cpu time 1.6370: real time 1.6413
MIXING: cpu time 0.0026: real time 0.0026
--------------------------------------------
LOOP: cpu time 69.8596: real time 70.0717
Broyden mixing:
rms(total) = 0.41539E+00 rms(broyden)= 0.41536E+00
rms(prec ) = 0.48164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3481
2.3481
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.43946374
-V(xc)+E(xc) XCENC = 0.25642821
PAW double counting = 1.98409131 -1.98172600
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -23.39603476
---------------------------------------------------
free energy TOTEN = -23.57670498 eV
energy without entropy = -23.57670498
----------------------------------------- Iteration 3( 4) ---------------------------------------
POT+DIJ: cpu time 0.1749: real time 0.1751
HAMIL1: cpu time 16.1681: real time 16.3116
LRDIAG: cpu time 1.6439: real time 1.6470
LRDIIS: cpu time 48.1155: real time 48.2114
LRDIAG: cpu time 1.6344: real time 1.6384
MIXING: cpu time 0.0024: real time 0.0024
--------------------------------------------
LOOP: cpu time 70.8867: real time 71.1427
Broyden mixing:
rms(total) = 0.65301E-01 rms(broyden)= 0.65295E-01
rms(prec ) = 0.74240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0957
1.7746 2.4168
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.31354770
-V(xc)+E(xc) XCENC = 1.42534151
PAW double counting = 10.74632120 -10.73192433
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.61771761
---------------------------------------------------
free energy TOTEN = -23.49152693 eV
energy without entropy = -23.49152693
----------------------------------------- Iteration 3( 5) ---------------------------------------
POT+DIJ: cpu time 0.1731: real time 0.1743
HAMIL1: cpu time 16.3373: real time 16.4132
LRDIAG: cpu time 1.6454: real time 1.6479
LRDIIS: cpu time 48.3755: real time 48.5223
LRDIAG: cpu time 1.6304: real time 1.6328
MIXING: cpu time 0.0027: real time 0.0027
--------------------------------------------
LOOP: cpu time 71.3156: real time 71.5559
Broyden mixing:
rms(total) = 0.13722E-01 rms(broyden)= 0.13720E-01
rms(prec ) = 0.15344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9927
1.4085 2.4275 2.1420
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.41947014
-V(xc)+E(xc) XCENC = 1.56364279
PAW double counting = 11.03945890 -11.02288036
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.68573052
---------------------------------------------------
free energy TOTEN = -23.52497933 eV
energy without entropy = -23.52497933
----------------------------------------- Iteration 3( 6) ---------------------------------------
POT+DIJ: cpu time 0.1736: real time 0.1742
HAMIL1: cpu time 16.2562: real time 16.2860
LRDIAG: cpu time 1.6375: real time 1.6413
LRDIIS: cpu time 49.3809: real time 49.5079
LRDIAG: cpu time 1.6296: real time 1.6314
MIXING: cpu time 0.0028: real time 0.0028
--------------------------------------------
LOOP: cpu time 72.2305: real time 72.4013
Broyden mixing:
rms(total) = 0.36628E-02 rms(broyden)= 0.36620E-02
rms(prec ) = 0.40260E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7917
2.3592 2.3592 0.9598 1.4885
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.42821736
-V(xc)+E(xc) XCENC = 1.58418893
PAW double counting = 10.78428958 -10.76758179
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.70542789
---------------------------------------------------
free energy TOTEN = -23.53274853 eV
energy without entropy = -23.53274853
----------------------------------------- Iteration 3( 7) ---------------------------------------
POT+DIJ: cpu time 0.1742: real time 0.1762
HAMIL1: cpu time 16.3274: real time 16.3676
LRDIAG: cpu time 1.6382: real time 1.6402
LRDIIS: cpu time 49.5399: real time 49.6528
LRDIAG: cpu time 1.6277: real time 1.6307
MIXING: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 72.4417: real time 72.6479
Broyden mixing:
rms(total) = 0.19137E-02 rms(broyden)= 0.19136E-02
rms(prec ) = 0.21371E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8947
2.7558 2.4612 0.9843 1.8776 1.3944
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43232786
-V(xc)+E(xc) XCENC = 1.58851005
PAW double counting = 10.69486968 -10.67821013
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.70733064
---------------------------------------------------
free energy TOTEN = -23.53448891 eV
energy without entropy = -23.53448891
----------------------------------------- Iteration 3( 8) ---------------------------------------
POT+DIJ: cpu time 0.1753: real time 0.1759
HAMIL1: cpu time 16.3304: real time 16.3598
LRDIAG: cpu time 1.6503: real time 1.6606
LRDIIS: cpu time 49.9082: real time 50.0641
LRDIAG: cpu time 1.6316: real time 1.6328
MIXING: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 72.9029: real time 73.1061
Broyden mixing:
rms(total) = 0.22110E-03 rms(broyden)= 0.22093E-03
rms(prec ) = 0.27017E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7528
2.8043 2.4322 1.9485 1.3027 1.0146 1.0146
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43681376
-V(xc)+E(xc) XCENC = 1.59270312
PAW double counting = 10.60941890 -10.59281663
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.70864578
---------------------------------------------------
free energy TOTEN = -23.53615416 eV
energy without entropy = -23.53615416
----------------------------------------- Iteration 3( 9) ---------------------------------------
POT+DIJ: cpu time 0.1753: real time 0.1755
HAMIL1: cpu time 16.2038: real time 16.3058
LRDIAG: cpu time 1.6382: real time 1.6399
LRDIIS: cpu time 51.9061: real time 52.0295
LRDIAG: cpu time 1.6281: real time 1.6296
MIXING: cpu time 0.0032: real time 0.0032
--------------------------------------------
LOOP: cpu time 74.7231: real time 74.9586
Broyden mixing:
rms(total) = 0.97600E-04 rms(broyden)= 0.97562E-04
rms(prec ) = 0.10721E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8012
2.8893 2.4273 1.9615 1.9615 0.9428 1.2130 1.2130
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43722323
-V(xc)+E(xc) XCENC = 1.59292651
PAW double counting = 10.60808146 -10.59147931
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.70852170
---------------------------------------------------
free energy TOTEN = -23.53621626 eV
energy without entropy = -23.53621626
----------------------------------------- Iteration 3( 10) ---------------------------------------
POT+DIJ: cpu time 0.2311: real time 0.2371
HAMIL1: cpu time 16.3472: real time 16.3696
LRDIAG: cpu time 1.6383: real time 1.6402
LRDIIS: cpu time 53.8056: real time 54.0017
LRDIAG: cpu time 1.6827: real time 1.6849
MIXING: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 76.8653: real time 77.0993
Broyden mixing:
rms(total) = 0.35246E-04 rms(broyden)= 0.35240E-04
rms(prec ) = 0.40470E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7733
2.8645 2.4888 2.4669 1.9155 1.3560 0.9760 1.0593 1.0593
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43725767
-V(xc)+E(xc) XCENC = 1.59300428
PAW double counting = 10.60869375 -10.59208820
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.70860722
---------------------------------------------------
free energy TOTEN = -23.53625506 eV
energy without entropy = -23.53625506
----------------------------------------- Iteration 3( 11) ---------------------------------------
POT+DIJ: cpu time 0.1737: real time 0.1743
HAMIL1: cpu time 16.2909: real time 16.3512
LRDIAG: cpu time 1.6351: real time 1.6378
LRDIIS: cpu time 55.8948: real time 56.0481
LRDIAG: cpu time 1.6280: real time 1.6296
MIXING: cpu time 0.0034: real time 0.0035
--------------------------------------------
LOOP: cpu time 78.7735: real time 79.0070
Broyden mixing:
rms(total) = 0.14363E-04 rms(broyden)= 0.14356E-04
rms(prec ) = 0.17346E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7164
2.8740 2.5989 2.4528 1.9284 1.2951 1.2951 0.9879 1.1679 0.8475
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43725990
-V(xc)+E(xc) XCENC = 1.59299814
PAW double counting = 10.60933779 -10.59273149
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.70860168
---------------------------------------------------
free energy TOTEN = -23.53625714 eV
energy without entropy = -23.53625714
----------------------------------------- Iteration 3( 12) ---------------------------------------
POT+DIJ: cpu time 0.1743: real time 0.1755
HAMIL1: cpu time 16.2957: real time 16.3231
LRDIAG: cpu time 1.6347: real time 1.6372
LRDIIS: cpu time 58.3028: real time 58.4189
LRDIAG: cpu time 1.6283: real time 1.6301
MIXING: cpu time 0.0035: real time 0.0034
--------------------------------------------
LOOP: cpu time 81.1831: real time 81.3376
Broyden mixing:
rms(total) = 0.49700E-05 rms(broyden)= 0.49678E-05
rms(prec ) = 0.57969E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7296
2.9745 2.6693 2.4370 2.0102 1.8270 1.2746 1.2746 1.0216 0.9708 0.8366
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43725327
-V(xc)+E(xc) XCENC = 1.59299817
PAW double counting = 10.60961110 -10.59300460
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.70860972
---------------------------------------------------
free energy TOTEN = -23.53625831 eV
energy without entropy = -23.53625831
----------------------------------------- Iteration 3( 13) ---------------------------------------
POT+DIJ: cpu time 0.1738: real time 0.1741
HAMIL1: cpu time 16.2774: real time 16.3044
LRDIAG: cpu time 1.6373: real time 1.6396
LRDIIS: cpu time 59.4352: real time 59.6551
LRDIAG: cpu time 1.6267: real time 1.6285
MIXING: cpu time 0.0037: real time 0.0037
--------------------------------------------
LOOP: cpu time 82.3141: real time 82.5730
Broyden mixing:
rms(total) = 0.34846E-05 rms(broyden)= 0.34836E-05
rms(prec ) = 0.44049E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6988
2.9803 2.7466 2.4380 2.2308 1.9461 1.2582 1.2582 1.0565 1.0565 0.9594
0.7557
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43725289
-V(xc)+E(xc) XCENC = 1.59299929
PAW double counting = 10.60972820 -10.59312171
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.70861238
---------------------------------------------------
free energy TOTEN = -23.53625949 eV
energy without entropy = -23.53625949
----------------------------------------- Iteration 3( 14) ---------------------------------------
POT+DIJ: cpu time 0.1742: real time 0.1747
HAMIL1: cpu time 16.2717: real time 16.3393
LRDIAG: cpu time 1.6364: real time 1.6381
LRDIIS: cpu time 61.1348: real time 61.4203
LRDIAG: cpu time 1.6260: real time 1.6318
MIXING: cpu time 0.0038: real time 0.0038
--------------------------------------------
LOOP: cpu time 84.0254: real time 84.3993
Broyden mixing:
rms(total) = 0.55383E-06 rms(broyden)= 0.55198E-06
rms(prec ) = 0.65757E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6608
3.0016 2.7341 2.4305 2.2918 1.9220 1.3565 1.3400 1.1287 1.1287 0.9295
0.9295 0.7362
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -2.43725270
-V(xc)+E(xc) XCENC = 1.59299881
PAW double counting = 10.60975181 -10.59314537
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -22.70861193
---------------------------------------------------
free energy TOTEN = -23.53625938 eV
energy without entropy = -23.53625938
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.000 46.674
dielectric tensor component 3 : -0.000 -0.000 7.322
--------------------------------------------------------------------------------------------------------
FORLOC: cpu time 0.0557: real time 0.0557
FORNL : cpu time 19.8182: real time 19.8639
STRESS: cpu time 53.2544: real time 53.3564
FORCOR: cpu time 0.1223: real time 0.1224
OFIELD: cpu time 0.0007: real time 0.0007
FORLOC: cpu time 0.0566: real time 0.0566
FORNL : cpu time 19.8639: real time 19.8882
STRESS: cpu time 53.0972: real time 53.2109
FORCOR: cpu time 0.1213: real time 0.1216
OFIELD: cpu time 0.0007: real time 0.0007
FORNLD: cpu time 49.5703: real time 49.7217
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
43.48725 0.00010 -0.00019 ( 1.94445 0.00000 -0.00000)
0.00012 43.48723 0.00045 ( 0.00000 1.94442 0.00001)
-0.00018 0.00040-81.61354 ( -0.00000 0.00001 -3.83152)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.52157 0.00000 -0.00000
0.00000 0.52157 0.00001
-0.00000 0.00000 -0.97884
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.54402 0.89144 2.53287 0.00000 -0.00001 2.66592 ( 0.21294 4.00000)
1.54402 4.45721 7.57501 0.00001 0.00001 2.59164 ( 0.21279 4.00000)
0.00000 10.69730 10.10394 0.00001 0.00001 2.92867 ( 0.21282 4.00000)
0.00000 0.00000 5.05768 -0.00000 -0.00001 2.88670 ( 0.21274 4.00000)
0.00000 3.56577 2.53287 -0.00000 -0.00001 2.66596 ( 0.21294 4.00000)
0.00000 1.78289 7.57501 0.00001 -0.00000 2.59160 ( 0.21279 4.00000)
1.54402 2.67433 10.10394 0.00001 0.00002 2.92868 ( 0.21282 4.00000)
1.54402 2.67433 5.05768 0.00001 0.00002 2.88668 ( 0.21274 4.00000)
1.54402 6.24010 2.53287 -0.00000 -0.00000 2.66595 ( 0.21294 4.00000)
1.54402 9.80586 7.57501 -0.00001 0.00001 2.59163 ( 0.21279 4.00000)
0.00000 5.34865 10.10394 0.00002 -0.00000 2.92868 ( 0.21282 4.00000)
0.00000 5.34865 5.05768 0.00000 0.00000 2.88669 ( 0.21274 4.00000)
0.00000 8.91442 2.53287 -0.00000 0.00000 2.66594 ( 0.21294 4.00000)
0.00000 7.13154 7.57501 -0.00000 0.00001 2.59162 ( 0.21279 4.00000)
1.54402 8.02298 10.10394 0.00001 0.00002 2.92868 ( 0.21282 4.00000)
1.54402 8.02298 5.05768 0.00001 0.00001 2.88669 ( 0.21274 4.00000)
4.63208 0.89144 2.53287 -0.00002 0.00000 2.66595 ( 0.21294 4.00000)
4.63208 4.45721 7.57501 -0.00000 -0.00001 2.59164 ( 0.21279 4.00000)
3.08805 10.69730 10.10394 0.00001 0.00001 2.92868 ( 0.21282 4.00000)
3.08805 0.00000 5.05768 0.00001 0.00001 2.88669 ( 0.21274 4.00000)
3.08805 3.56577 2.53287 -0.00000 -0.00000 2.66595 ( 0.21294 4.00000)
3.08805 1.78289 7.57501 -0.00001 0.00001 2.59162 ( 0.21279 4.00000)
4.63208 2.67433 10.10394 0.00000 0.00003 2.92867 ( 0.21282 4.00000)
4.63208 2.67433 5.05768 -0.00000 0.00001 2.88669 ( 0.21274 4.00000)
4.63208 6.24010 2.53287 0.00001 -0.00000 2.66592 ( 0.21294 4.00000)
4.63208 9.80586 7.57501 -0.00000 0.00001 2.59162 ( 0.21279 4.00000)
3.08805 5.34865 10.10394 -0.00002 0.00001 2.92867 ( 0.21282 4.00000)
3.08805 5.34865 5.05768 0.00000 -0.00001 2.88670 ( 0.21274 4.00000)
3.08805 8.91442 2.53287 -0.00000 -0.00001 2.66595 ( 0.21294 4.00000)
3.08805 7.13154 7.57501 0.00001 0.00000 2.59163 ( 0.21279 4.00000)
4.63208 8.02298 10.10394 -0.00000 0.00002 2.92867 ( 0.21282 4.00000)
4.63208 8.02298 5.05768 0.00000 0.00001 2.88668 ( 0.21274 4.00000)
7.72012 0.89144 2.53287 0.00000 -0.00001 2.66594 ( 0.21294 4.00000)
7.72012 4.45721 7.57501 -0.00000 0.00001 2.59163 ( 0.21279 4.00000)
6.17610 10.69730 10.10394 0.00000 -0.00000 2.92866 ( 0.21282 4.00000)
6.17610 0.00000 5.05768 0.00001 0.00000 2.88670 ( 0.21274 4.00000)
6.17610 3.56577 2.53287 0.00001 -0.00001 2.66594 ( 0.21294 4.00000)
6.17610 1.78289 7.57501 0.00001 0.00001 2.59161 ( 0.21279 4.00000)
7.72012 2.67433 10.10394 0.00002 0.00003 2.92866 ( 0.21282 4.00000)
7.72012 2.67433 5.05768 0.00001 0.00000 2.88670 ( 0.21274 4.00000)
7.72012 6.24010 2.53287 -0.00000 -0.00001 2.66595 ( 0.21294 4.00000)
7.72012 9.80586 7.57501 -0.00000 0.00000 2.59163 ( 0.21279 4.00000)
6.17610 5.34865 10.10394 0.00001 0.00001 2.92868 ( 0.21282 4.00000)
6.17610 5.34865 5.05768 0.00002 -0.00001 2.88667 ( 0.21274 4.00000)
6.17610 8.91442 2.53287 0.00000 -0.00001 2.66595 ( 0.21294 4.00000)
6.17610 7.13154 7.57501 -0.00001 0.00001 2.59161 ( 0.21279 4.00000)
7.72012 8.02298 10.10394 -0.00000 0.00002 2.92867 ( 0.21282 4.00000)
7.72012 8.02298 5.05768 0.00000 0.00001 2.88669 ( 0.21274 4.00000)
10.80818 0.89144 2.53287 -0.00001 -0.00001 2.66594 ( 0.21294 4.00000)
10.80818 4.45721 7.57501 0.00000 0.00000 2.59162 ( 0.21279 4.00000)
9.26415 10.69730 10.10394 0.00001 0.00001 2.92867 ( 0.21282 4.00000)
9.26415 0.00000 5.05768 0.00000 -0.00001 2.88669 ( 0.21274 4.00000)
9.26415 3.56577 2.53287 -0.00001 -0.00001 2.66593 ( 0.21294 4.00000)
9.26415 1.78289 7.57501 -0.00002 0.00001 2.59161 ( 0.21279 4.00000)
10.80818 2.67433 10.10394 0.00001 0.00002 2.92866 ( 0.21282 4.00000)
10.80818 2.67433 5.05768 0.00000 0.00001 2.88668 ( 0.21274 4.00000)
10.80818 6.24010 2.53287 0.00000 0.00002 2.66593 ( 0.21294 4.00000)
10.80818 9.80586 7.57501 0.00000 -0.00000 2.59164 ( 0.21279 4.00000)
9.26415 5.34865 10.10394 -0.00001 0.00001 2.92867 ( 0.21282 4.00000)
9.26415 5.34865 5.05768 0.00001 0.00002 2.88670 ( 0.21274 4.00000)
9.26415 8.91442 2.53287 0.00000 -0.00001 2.66595 ( 0.21294 4.00000)
9.26415 7.13154 7.57501 0.00000 0.00002 2.59161 ( 0.21279 4.00000)
10.80818 8.02298 10.10394 0.00000 0.00002 2.92868 ( 0.21282 4.00000)
10.80818 8.02298 5.05768 0.00001 0.00001 2.88669 ( 0.21274 4.00000)
1.54402 0.89144 4.40750 0.00001 -0.00001 -2.77430 ( -0.08971 4.00000)
1.54402 4.45720 9.50239 0.00002 0.00003 -2.68268 ( -0.08971 4.00000)
0.00000 10.69730 1.88798 0.00001 -0.00001 -2.80235 ( -0.08931 4.00000)
0.00000 10.69730 6.95397 0.00004 0.00001 -2.80812 ( -0.08981 4.00000)
0.00000 3.56576 4.40750 0.00001 0.00002 -2.77429 ( -0.08971 4.00000)
0.00000 1.78288 9.50239 0.00001 -0.00001 -2.68273 ( -0.08971 4.00000)
1.54402 2.67433 1.88798 0.00001 -0.00001 -2.80230 ( -0.08931 4.00000)
1.54402 2.67433 6.95397 0.00002 -0.00000 -2.80811 ( -0.08981 4.00000)
1.54402 6.24009 4.40750 0.00001 0.00001 -2.77428 ( -0.08971 4.00000)
1.54402 9.80585 9.50239 -0.00001 0.00000 -2.68273 ( -0.08971 4.00000)
0.00000 5.34865 1.88798 0.00003 0.00000 -2.80232 ( -0.08931 4.00000)
0.00000 5.34865 6.95397 0.00000 -0.00003 -2.80809 ( -0.08981 4.00000)
0.00000 8.91441 4.40750 -0.00000 0.00002 -2.77428 ( -0.08971 4.00000)
0.00000 7.13153 9.50239 -0.00001 0.00001 -2.68270 ( -0.08971 4.00000)
1.54402 8.02298 1.88798 0.00001 0.00003 -2.80231 ( -0.08931 4.00000)
1.54402 8.02298 6.95397 0.00001 0.00001 -2.80811 ( -0.08981 4.00000)
4.63208 0.89144 4.40750 -0.00003 0.00001 -2.77428 ( -0.08971 4.00000)
4.63208 4.45720 9.50239 0.00002 -0.00003 -2.68272 ( -0.08971 4.00000)
3.08805 10.69730 1.88798 -0.00001 0.00000 -2.80233 ( -0.08931 4.00000)
3.08805 10.69730 6.95397 0.00001 -0.00002 -2.80809 ( -0.08981 4.00000)
3.08805 3.56576 4.40750 0.00001 -0.00001 -2.77427 ( -0.08971 4.00000)
3.08805 1.78288 9.50239 -0.00000 0.00002 -2.68270 ( -0.08971 4.00000)
4.63208 2.67433 1.88798 -0.00001 -0.00001 -2.80230 ( -0.08931 4.00000)
4.63208 2.67433 6.95397 -0.00001 0.00002 -2.80812 ( -0.08981 4.00000)
4.63208 6.24009 4.40750 0.00003 0.00003 -2.77432 ( -0.08971 4.00000)
4.63208 9.80585 9.50239 0.00001 0.00004 -2.68269 ( -0.08971 4.00000)
3.08805 5.34865 1.88798 0.00001 -0.00001 -2.80231 ( -0.08931 4.00000)
3.08805 5.34865 6.95397 0.00001 0.00001 -2.80810 ( -0.08981 4.00000)
3.08805 8.91441 4.40750 0.00003 0.00000 -2.77427 ( -0.08971 4.00000)
3.08805 7.13153 9.50239 0.00002 0.00000 -2.68269 ( -0.08971 4.00000)
4.63208 8.02298 1.88798 0.00004 -0.00001 -2.80232 ( -0.08931 4.00000)
4.63208 8.02298 6.95397 0.00002 -0.00002 -2.80811 ( -0.08981 4.00000)
7.72012 0.89144 4.40750 0.00001 0.00004 -2.77428 ( -0.08971 4.00000)
7.72012 4.45720 9.50239 0.00001 -0.00000 -2.68272 ( -0.08971 4.00000)
6.17610 10.69730 1.88798 0.00004 -0.00002 -2.80229 ( -0.08931 4.00000)
6.17610 10.69730 6.95397 0.00002 -0.00002 -2.80811 ( -0.08981 4.00000)
6.17610 3.56576 4.40750 0.00003 0.00001 -2.77430 ( -0.08971 4.00000)
6.17610 1.78288 9.50239 0.00001 0.00002 -2.68269 ( -0.08971 4.00000)
7.72012 2.67433 1.88798 0.00004 -0.00000 -2.80232 ( -0.08931 4.00000)
7.72012 2.67433 6.95397 -0.00001 -0.00001 -2.80815 ( -0.08981 4.00000)
7.72012 6.24009 4.40750 0.00002 0.00000 -2.77429 ( -0.08971 4.00000)
7.72012 9.80585 9.50239 -0.00000 0.00001 -2.68272 ( -0.08971 4.00000)
6.17610 5.34865 1.88798 0.00002 -0.00001 -2.80232 ( -0.08931 4.00000)
6.17610 5.34865 6.95397 0.00002 -0.00001 -2.80811 ( -0.08981 4.00000)
6.17610 8.91441 4.40750 -0.00001 -0.00002 -2.77427 ( -0.08971 4.00000)
6.17610 7.13153 9.50239 -0.00002 0.00001 -2.68274 ( -0.08971 4.00000)
7.72012 8.02298 1.88798 0.00000 0.00003 -2.80230 ( -0.08931 4.00000)
7.72012 8.02298 6.95397 0.00002 0.00002 -2.80811 ( -0.08981 4.00000)
10.80818 0.89144 4.40750 -0.00000 -0.00001 -2.77430 ( -0.08971 4.00000)
10.80818 4.45720 9.50239 0.00001 -0.00000 -2.68272 ( -0.08971 4.00000)
9.26415 10.69730 1.88798 0.00001 0.00001 -2.80234 ( -0.08931 4.00000)
9.26415 10.69730 6.95397 0.00000 -0.00003 -2.80814 ( -0.08981 4.00000)
9.26415 3.56576 4.40750 -0.00000 -0.00001 -2.77430 ( -0.08971 4.00000)
9.26415 1.78288 9.50239 -0.00001 0.00002 -2.68275 ( -0.08971 4.00000)
10.80818 2.67433 1.88798 0.00002 0.00002 -2.80233 ( -0.08931 4.00000)
10.80818 2.67433 6.95397 0.00002 0.00003 -2.80815 ( -0.08981 4.00000)
10.80818 6.24009 4.40750 0.00003 0.00005 -2.77429 ( -0.08971 4.00000)
10.80818 9.80585 9.50239 -0.00001 -0.00000 -2.68270 ( -0.08971 4.00000)
9.26415 5.34865 1.88798 0.00001 0.00000 -2.80232 ( -0.08931 4.00000)
9.26415 5.34865 6.95397 0.00000 0.00001 -2.80813 ( -0.08981 4.00000)
9.26415 8.91441 4.40750 0.00003 0.00003 -2.77432 ( -0.08971 4.00000)
9.26415 7.13153 9.50239 0.00001 0.00000 -2.68271 ( -0.08971 4.00000)
10.80818 8.02298 1.88798 0.00002 -0.00002 -2.80231 ( -0.08931 4.00000)
10.80818 8.02298 6.95397 0.00002 -0.00001 -2.80814 ( -0.08981 4.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00083 0.00054 0.08788
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.012153 0.000001 -0.000013
0.000009 7.008396 -0.000014
-0.000019 0.000003 7.322317
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
7.012153 0.000001 -0.000013
0.000009 7.008396 -0.000014
-0.000019 0.000003 7.322317
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00127 0.00080 0.00057 -0.13735 0.00010 48.61309
y -0.13908 0.13926 0.00003 -0.00005 48.61023 0.00012
z 43.48725 43.48723 -81.61354 0.00012 0.00040 -0.00019
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00002 0.00001 0.00001 -0.00165 0.00000 0.58305
y -0.00167 0.00167 0.00000 -0.00000 0.58301 0.00000
z 0.52157 0.52157 -0.97884 0.00000 0.00000 -0.00000
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 2.65915 0.00002 0.00000
2 -0.00001 2.65903 0.00002
3 -0.00000 -0.00001 2.66524
ion 2
1 2.67751 -0.00000 0.00000
2 -0.00001 2.67737 -0.00000
3 -0.00000 0.00000 2.59096
ion 3
1 2.68468 0.00002 0.00000
2 0.00001 2.68450 -0.00000
3 0.00000 0.00001 2.92798
ion 4
1 2.66873 -0.00001 -0.00001
2 0.00000 2.66857 -0.00002
3 -0.00001 -0.00001 2.88601
ion 5
1 2.65915 -0.00000 -0.00001
2 0.00001 2.65903 0.00001
3 -0.00001 -0.00002 2.66528
ion 6
1 2.67750 0.00000 -0.00001
2 -0.00000 2.67735 -0.00002
3 0.00000 -0.00001 2.59092
ion 7
1 2.68468 0.00000 0.00001
2 0.00001 2.68450 -0.00000
3 0.00001 0.00002 2.92799
ion 8
1 2.66873 -0.00000 0.00000
2 -0.00000 2.66859 -0.00002
3 0.00000 0.00001 2.88600
ion 9
1 2.65916 0.00000 0.00001
2 0.00000 2.65902 0.00002
3 -0.00001 -0.00001 2.66527
ion 10
1 2.67751 -0.00001 -0.00001
2 0.00000 2.67735 0.00000
3 -0.00001 0.00000 2.59094
ion 11
1 2.68468 -0.00000 -0.00000
2 -0.00001 2.68450 -0.00000
3 0.00001 -0.00001 2.92800
ion 12
1 2.66873 0.00001 -0.00000
2 0.00001 2.66858 -0.00001
3 -0.00000 -0.00000 2.88600
ion 13
1 2.65915 0.00002 0.00001
2 -0.00001 2.65902 0.00001
3 -0.00001 -0.00000 2.66526
ion 14
1 2.67750 -0.00001 0.00000
2 0.00000 2.67737 0.00000
3 -0.00001 0.00000 2.59093
ion 15
1 2.68469 0.00000 -0.00002
2 -0.00000 2.68451 -0.00001
3 0.00000 0.00002 2.92799
ion 16
1 2.66873 0.00000 -0.00001
2 0.00000 2.66858 -0.00001
3 -0.00000 0.00001 2.88601
ion 17
1 2.65915 0.00000 0.00001
2 0.00001 2.65901 0.00001
3 -0.00002 -0.00000 2.66526
ion 18
1 2.67751 -0.00001 -0.00000
2 -0.00001 2.67735 -0.00001
3 -0.00001 -0.00002 2.59095
ion 19
1 2.68468 -0.00000 0.00001
2 -0.00001 2.68451 -0.00001
3 0.00000 0.00000 2.92799
ion 20
1 2.66873 -0.00002 0.00000
2 -0.00000 2.66857 -0.00001
3 0.00000 0.00001 2.88601
ion 21
1 2.65914 0.00002 0.00001
2 -0.00001 2.65902 0.00001
3 -0.00001 -0.00001 2.66526
ion 22
1 2.67751 -0.00001 -0.00000
2 0.00000 2.67736 -0.00001
3 -0.00002 0.00001 2.59094
ion 23
1 2.68468 0.00000 -0.00001
2 -0.00000 2.68450 -0.00002
3 -0.00001 0.00002 2.92799
ion 24
1 2.66873 0.00000 -0.00000
2 -0.00001 2.66858 -0.00001
3 -0.00001 0.00001 2.88600
ion 25
1 2.65915 0.00000 0.00001
2 -0.00001 2.65902 0.00002
3 0.00001 -0.00001 2.66524
ion 26
1 2.67749 0.00000 -0.00002
2 -0.00001 2.67736 -0.00002
3 -0.00001 0.00001 2.59093
ion 27
1 2.68468 0.00001 -0.00000
2 -0.00000 2.68451 0.00001
3 -0.00002 0.00000 2.92798
ion 28
1 2.66872 0.00000 -0.00000
2 -0.00000 2.66857 -0.00002
3 -0.00000 -0.00001 2.88602
ion 29
1 2.65914 0.00000 0.00001
2 0.00001 2.65902 0.00002
3 -0.00001 -0.00001 2.66527
ion 30
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--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 9076.4539: real time 9105.6055
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): 9089.412
User time (sec): 9040.089
System time (sec): 49.323
Elapsed time (sec): 9118.940
Maximum memory used (kb): 632424.
Average memory used (kb): N/A
Minor page faults: 2227017
Major page faults: 2
Voluntary context switches: 11761
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