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OUTCAR.dielectric
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OUTCAR.dielectric
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INCAR:
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Al 04Jan2001
POTCAR: PAW_PBE Fe_pv 06Sep2000
-----------------------------------------------------------------------------
| |
| 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= 4 - approx SQRT( number of cores) |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NPAR=number of cores might be grossly inefficient |
| on modern multi-core architectures or massively parallel machines. |
| Do your own testing !!!! |
| 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 O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = .000 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = .820 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 = 605.392
DEXC = .000
RMAX = 2.264 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
QCUT = -5.520; QGAM = 11.041 optimization parameters
Description
l E TYP RCUT TYP RCUT
0 .000 23 1.200
0 -.700 23 1.200
1 .000 23 1.520
1 .600 23 1.520
2 .000 7 1.500
local pseudopotential 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 Al 04Jan2001
VRHFIN =Al: s2p1
LEXCH = PE
EATOM = 53.5387 eV, 3.9350 Ry
TITEL = PAW_PBE Al 04Jan2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 26.982; ZVAL = 3.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.650; RWIGS = 1.402 wigner-seitz radius (au A)
ENMAX = 240.300; ENMIN = 180.225 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 291.052
DEXC = -.041
RMAX = 2.974 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.966 radius for radial grids
QCUT = -4.203; QGAM = 8.405 optimization parameters
Description
l E TYP RCUT TYP RCUT
0 .000 23 1.900
0 .000 23 1.900
1 .000 23 1.900
1 1.000 23 1.900
2 .000 7 1.900
local pseudopotential read in
partial core-charges 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 Fe_pv 06Sep2000
VRHFIN =Fe: 3pd7s1
LEXCH = PE
EATOM = 2456.8974 eV, 180.5769 Ry
TITEL = PAW_PBE Fe_pv 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.750 partial core radius
POMASS = 55.847; ZVAL = 14.000 mass and valenz
RCORE = 2.200 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 293.238; ENMIN = 219.929 eV
RCLOC = 1.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 578.342
DEXC = -.002
RMAX = 2.693 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.296 radius for radial grids
QCUT = -4.642; QGAM = 9.285 optimization parameters
Description
l E TYP RCUT TYP RCUT
1 .000 23 2.000
1 -.400 23 2.000
2 .000 23 2.200
2 .000 23 2.200
0 .000 23 2.000
0 2.000 23 2.000
3 .000 7 .000
local pseudopotential read in
partial core-charges read in
atomic valenz-charges 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
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 0 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 14.36, 28.96] = [ 57.73,234.92] Ry
Optimized for a Real-space Cutoff 0.95 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 14.358 4.192 0.32E-04 0.59E-04 0.20E-07
0 8 14.358 8.473 0.17E-03 0.36E-03 0.94E-07
1 8 14.358 2.474 0.37E-04 0.52E-04 0.21E-07
1 8 14.358 3.912 0.36E-03 0.17E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 14.48, 28.97] = [ 58.75,235.01] Ry
Optimized for a Real-space Cutoff 1.04 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 14.485 13.410 0.19E-04 0.13E-04 0.10E-07
0 9 14.485 140.052 0.25E-03 0.94E-04 0.13E-06
1 8 14.485 9.624 0.34E-04 0.24E-04 0.18E-07
1 8 14.485 53.353 0.14E-03 0.18E-03 0.83E-07
Optimization of the real space projectors (new method)
maximal supplied QI-value = 17.01
optimisation between [QCUT,QGAM] = [ 14.46, 28.91] = [ 58.52,234.09] Ry
Optimized for a Real-space Cutoff 1.27 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
1 11 14.456 4.550 0.43E-05 0.41E-05 0.25E-07
1 11 14.456 5.234 0.39E-04 0.13E-04 0.21E-06
2 10 14.456 3.960 0.61E-05 0.20E-04 0.56E-07
2 10 14.456 29.565 0.18E-03 0.32E-03 0.34E-06
0 11 14.456 23.582 0.15E-04 0.20E-05 0.88E-08
0 11 14.456 39.747 0.16E-04 0.20E-04 0.93E-07
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.0041 (will be added to EATOM!!)
PAW_PBE Al 04Jan2001 :
energy of atom 2 EATOM= -53.5387
kinetic energy error for atom= 0.0001 (will be added to EATOM!!)
PAW_PBE Fe_pv 06Sep2000 :
energy of atom 3 EATOM=-2456.8974
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
POSCAR: Al32 Fe16 O64
positions in direct lattice
velocities in cartesian coordinates
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
VTST: version 3.1, (03/28/14)
CHAIN: initializing optimizer
OPT: Using FIRE optimizer
OPT: FIRE, Init
OPT: FIRE, MAXMOVE 0.20000
OPT: FIRE, TIMESTEP 0.10000
OPT: FIRE, FTIMEMAX 1.00000
OPT: FIRE, FTIMEINC 1.10000
OPT: FIRE, FTIMEDEC 0.50000
OPT: FIRE, FALPHADEC 0.99000
OPT: FIRE, FALPHA 0.10000
OPT: FIRE, FNMIN 5
CHAIN: Read ICHAIN 0
POSCAR: Al32 Fe16 O64
positions in direct lattice
velocities in cartesian coordinates
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.344 0.312 0.219- 97 1.83 67 1.84 69 1.84
2 0.343 0.810 0.221- 70 1.83 68 1.83 98 1.84
3 0.843 0.310 0.221- 75 1.83 73 1.83 99 1.84
4 0.844 0.812 0.219- 100 1.83 74 1.84 76 1.84
5 0.345 0.078 0.218- 98 1.83 65 1.84 69 1.84
6 0.344 0.580 0.223- 66 1.84 70 1.84 97 1.84
7 0.111 0.312 0.218- 99 1.83 65 1.84 67 1.84
8 0.112 0.812 0.223- 66 1.84 68 1.84 100 1.84
9 0.844 0.080 0.223- 71 1.84 75 1.84 100 1.84
10 0.845 0.578 0.218- 99 1.83 72 1.84 76 1.84
11 0.613 0.312 0.223- 71 1.84 73 1.84 97 1.84
12 0.611 0.812 0.218- 98 1.83 72 1.84 74 1.84
13 0.101 0.068 0.223- 68 1.85 75 1.85 65 1.86
14 0.100 0.567 0.224- 66 1.85 76 1.85 67 1.85
15 0.600 0.067 0.224- 71 1.85 69 1.85 74 1.85
16 0.601 0.568 0.223- 73 1.85 70 1.85 72 1.86
17 0.266 0.233 0.309- 105 1.93 65 1.98 69 1.99 67 1.99
18 0.268 0.735 0.316- 106 1.85 68 2.05 70 2.05 66 2.11
19 0.768 0.235 0.316- 107 1.85 73 2.05 75 2.05 71 2.11
20 0.766 0.733 0.309- 108 1.93 72 1.98 76 1.98 74 1.99
21 0.248 0.494 0.322- 78 1.88 101 1.91 66 2.03 67 2.12
22 0.249 0.993 0.321- 77 1.87 102 1.91 68 2.05 65 2.08
23 0.026 0.216 0.321- 77 1.87 103 1.91 75 2.05 65 2.08
24 0.027 0.715 0.322- 78 1.88 104 1.91 66 2.03 76 2.13
25 0.749 0.493 0.321- 80 1.87 103 1.91 73 2.05 72 2.08
26 0.748 0.994 0.322- 79 1.88 104 1.91 71 2.03 74 2.12
27 0.527 0.215 0.322- 79 1.88 101 1.91 71 2.03 69 2.13
28 0.526 0.716 0.321- 80 1.87 102 1.91 70 2.05 72 2.08
29 0.027 0.494 0.321- 78 1.89 103 1.91 67 2.06 76 2.06
30 0.028 0.995 0.323- 77 1.89 104 1.93 68 2.05 75 2.05
31 0.528 0.495 0.322- 80 1.89 101 1.93 73 2.05 70 2.05
32 0.527 0.994 0.321- 79 1.89 102 1.91 74 2.06 69 2.06
33 0.174 0.142 0.434- 77 1.92 86 1.93 83 1.93 105 2.06
34 0.179 0.646 0.434- 106 1.94 85 1.96 84 1.96 78 2.04
35 0.679 0.146 0.434- 107 1.94 92 1.96 89 1.96 79 2.03
36 0.674 0.642 0.434- 80 1.92 91 1.93 90 1.93 108 2.06
37 0.177 0.422 0.435- 85 1.94 78 1.94 81 1.94 105 2.01
38 0.178 0.916 0.434- 106 1.94 82 1.95 86 1.99 77 2.00
39 0.678 0.416 0.434- 107 1.94 87 1.95 91 1.99 80 2.00
40 0.677 0.922 0.435- 92 1.94 79 1.94 88 1.94 108 2.01
41 0.454 0.145 0.435- 89 1.94 79 1.94 88 1.94 105 2.01
42 0.449 0.646 0.434- 106 1.94 87 1.95 90 1.98 80 2.00
43 0.949 0.146 0.434- 107 1.94 82 1.95 83 1.98 77 2.00
44 0.954 0.645 0.435- 84 1.94 78 1.94 81 1.94 108 2.01
45 0.436 0.404 0.440- 89 1.95 85 1.95 87 1.95 101 2.20
46 0.435 0.903 0.440- 86 1.94 90 1.94 88 1.97 102 2.19
47 0.935 0.403 0.440- 91 1.94 83 1.94 81 1.97 103 2.19
48 0.936 0.904 0.440- 84 1.95 92 1.95 82 1.95 104 2.20
49 0.102 0.070 0.531- 86 1.94 83 1.94 82 1.95
50 0.102 0.570 0.531- 85 1.94 84 1.94 81 1.95
51 0.602 0.070 0.531- 92 1.94 89 1.94 88 1.95
52 0.602 0.570 0.531- 91 1.94 90 1.94 87 1.95
53 0.083 0.329 0.537- 95 1.94 81 1.94 83 1.95 109 2.00
54 0.083 0.829 0.537- 96 1.94 82 1.94 84 1.95 110 2.00
55 0.583 0.329 0.537- 93 1.94 87 1.94 89 1.95 111 2.00
56 0.583 0.829 0.537- 94 1.94 88 1.94 90 1.95 112 2.00
57 0.361 0.051 0.537- 88 1.94 94 1.94 86 1.95 109 2.00
58 0.361 0.551 0.537- 87 1.94 93 1.94 85 1.95 110 2.00
59 0.861 0.051 0.537- 82 1.94 96 1.94 92 1.95 111 2.00
60 0.861 0.551 0.537- 81 1.94 95 1.94 91 1.95 112 2.00
61 0.364 0.332 0.539- 89 1.94 85 1.94 93 1.95 109 2.00
62 0.364 0.832 0.539- 90 1.94 86 1.94 94 1.95 110 2.00
63 0.864 0.332 0.539- 83 1.94 91 1.94 95 1.95 111 2.00
64 0.864 0.832 0.539- 84 1.94 92 1.94 96 1.95 112 2.00
65 0.184 0.151 0.259- 5 1.84 7 1.84 13 1.86 17 1.98 23 2.08 22 2.08 69 2.89 67 2.89
75 2.92 68 2.92 77 3.00
66 0.182 0.649 0.262- 8 1.84 6 1.84 14 1.85 24 2.03 21 2.03 18 2.11 67 2.92 76 2.92
78 2.96 68 2.97 70 2.97
67 0.183 0.399 0.259- 1 1.84 7 1.84 14 1.85 17 1.99 29 2.06 21 2.12 69 2.88 65 2.89
76 2.90 66 2.92 78 3.02
68 0.183 0.902 0.261- 2 1.83 8 1.84 13 1.85 30 2.05 22 2.05 18 2.05 75 2.86 70 2.91
65 2.92 66 2.97 77 2.97
69 0.432 0.150 0.259- 1 1.84 5 1.84 15 1.85 17 1.99 32 2.06 27 2.13 67 2.88 65 2.89
74 2.89 71 2.91 79 3.02
70 0.435 0.650 0.261- 2 1.83 6 1.84 16 1.85 31 2.05 28 2.05 18 2.05 73 2.86 68 2.91
72 2.92 66 2.97 80 2.97
71 0.682 0.149 0.262- 9 1.84 11 1.84 15 1.85 27 2.03 26 2.03 19 2.11 69 2.91 74 2.92
79 2.96 73 2.97 75 2.97
72 0.684 0.651 0.259- 10 1.84 12 1.84 16 1.86 20 1.98 28 2.08 25 2.08 76 2.89 74 2.89
70 2.92 73 2.92 80 3.00
73 0.683 0.402 0.261- 3 1.83 11 1.84 16 1.85 31 2.05 25 2.05 19 2.05 70 2.86 75 2.91
72 2.92 71 2.97 80 2.97
74 0.683 0.899 0.259- 4 1.84 12 1.84 15 1.85 20 1.99 32 2.06 26 2.12 76 2.88 72 2.89
69 2.89 71 2.92 79 3.02
75 0.935 0.150 0.261- 3 1.83 9 1.84 13 1.85 30 2.05 23 2.05 19 2.05 68 2.86 73 2.91
65 2.92 71 2.97 77 2.97
76 0.932 0.650 0.259- 4 1.84 10 1.84 14 1.85 20 1.98 29 2.06 24 2.13 74 2.88 72 2.89
67 2.90 66 2.92 78 3.02
77 0.103 0.070 0.375- 22 1.87 23 1.87 30 1.89 33 1.92 38 2.00 43 2.00 86 2.91 83 2.92
82 2.93 75 2.97 68 2.97 65 3.00
78 0.100 0.567 0.376- 21 1.88 24 1.88 29 1.89 37 1.94 44 1.94 34 2.04 81 2.89 85 2.92
84 2.92 66 2.96 67 3.02 76 3.02
79 0.600 0.067 0.376- 26 1.88 27 1.88 32 1.89 40 1.94 41 1.94 35 2.03 88 2.89 92 2.92
89 2.92 71 2.96 74 3.02 69 3.02
80 0.603 0.570 0.375- 25 1.87 28 1.87 31 1.89 36 1.92 39 2.00 42 2.00 91 2.91 90 2.92
87 2.93 70 2.97 73 2.97 72 3.00
81 0.019 0.487 0.486- 60 1.94 53 1.94 44 1.94 37 1.94 50 1.95 47 1.97 95 2.89 78 2.89
85 2.92 91 2.92 83 2.92 84 2.92
82 0.019 0.987 0.486- 59 1.94 54 1.94 49 1.95 43 1.95 48 1.95 38 1.95 96 2.89 86 2.92
92 2.92 84 2.92 83 2.92 77 2.93
83 0.019 0.237 0.486- 33 1.93 63 1.94 49 1.94 47 1.94 53 1.95 43 1.98 91 2.89 86 2.89
77 2.92 95 2.92 81 2.92 82 2.92
84 0.019 0.737 0.486- 64 1.94 50 1.94 44 1.94 48 1.95 54 1.95 34 1.96 92 2.89 85 2.89
96 2.92 78 2.92 82 2.92 81 2.92
85 0.269 0.487 0.486- 50 1.94 61 1.94 37 1.94 45 1.95 58 1.95 34 1.96 89 2.89 84 2.89
78 2.92 81 2.92 87 2.92 93 2.92
86 0.269 0.987 0.486- 33 1.93 49 1.94 62 1.94 46 1.94 57 1.95 38 1.99 90 2.89 83 2.89
77 2.91 82 2.92 88 2.92 94 2.92
87 0.519 0.487 0.486- 58 1.94 55 1.94 52 1.95 42 1.95 39 1.95 45 1.95 93 2.89 91 2.92
85 2.92 89 2.92 90 2.92 80 2.93
88 0.519 0.987 0.486- 57 1.94 56 1.94 40 1.94 41 1.94 51 1.95 46 1.97 94 2.89 79 2.89
92 2.92 86 2.92 90 2.92 89 2.92
89 0.519 0.237 0.486- 61 1.94 51 1.94 41 1.94 45 1.95 55 1.95 35 1.96 85 2.89 92 2.89
93 2.92 79 2.92 87 2.92 88 2.92
90 0.519 0.737 0.486- 36 1.93 62 1.94 52 1.94 46 1.94 56 1.95 42 1.98 86 2.89 91 2.89
80 2.92 94 2.92 88 2.92 87 2.92
91 0.769 0.487 0.486- 36 1.93 52 1.94 63 1.94 47 1.94 60 1.95 39 1.99 83 2.89 90 2.89
80 2.91 87 2.92 81 2.92 95 2.92
92 0.769 0.987 0.486- 51 1.94 64 1.94 40 1.94 48 1.95 59 1.95 35 1.96 84 2.89 89 2.89
79 2.92 88 2.92 82 2.92 96 2.92
93 0.438 0.406 0.597- 55 1.94 58 1.94 61 1.95 87 2.89 89 2.92 85 2.92
94 0.438 0.906 0.597- 56 1.94 57 1.94 62 1.95 88 2.89 90 2.92 86 2.92
95 0.938 0.406 0.597- 53 1.94 60 1.94 63 1.95 81 2.89 83 2.92 91 2.92
96 0.938 0.906 0.597- 54 1.94 59 1.94 64 1.95 82 2.89 84 2.92 92 2.92
97 0.433 0.401 0.205- 1 1.83 6 1.84 11 1.84
98 0.431 0.899 0.203- 5 1.83 12 1.83 2 1.84
99 0.931 0.399 0.203- 10 1.83 7 1.83 3 1.84
100 0.933 0.901 0.205- 4 1.83 9 1.84 8 1.84
101 0.435 0.402 0.338- 27 1.91 21 1.91 31 1.93 45 2.20
102 0.435 0.902 0.338- 22 1.91 32 1.91 28 1.91 46 2.19
103 0.935 0.402 0.338- 25 1.91 29 1.91 23 1.91 47 2.19
104 0.935 0.902 0.338- 24 1.91 26 1.91 30 1.93 48 2.20
105 0.269 0.237 0.399- 17 1.93 41 2.01 37 2.01 33 2.06
106 0.268 0.735 0.402- 18 1.85 34 1.94 38 1.94 42 1.94
107 0.768 0.235 0.402- 19 1.85 35 1.94 39 1.94 43 1.94
108 0.769 0.737 0.399- 20 1.93 44 2.01 40 2.01 36 2.06
109 0.271 0.239 0.569- 61 2.00 53 2.00 57 2.00
110 0.271 0.739 0.569- 62 2.00 54 2.00 58 2.00
111 0.771 0.239 0.569- 63 2.00 55 2.00 59 2.00
112 0.771 0.739 0.569- 64 2.00 56 2.00 60 2.00
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
KPOINTS: Automatic kpoint scheme
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 454
number of dos NEDOS = 301 number of ions NIONS = 112
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = ******
max r-space proj IRMAX = 3682 max aug-charges IRDMAX= 16529
dimension x,y,z NGX = 84 NGY = 84 NGZ = 150
dimension x,y,z NGXF= 168 NGYF= 168 NGZF= 300
support grid NGXF= 168 NGYF= 168 NGZF= 300
ions per type = 64 32 16
NGX,Y,Z is equivalent to a cutoff of 11.95, 11.95, 11.60 a.u.
NGXF,Y,Z is equivalent to a cutoff of 23.90, 23.89, 23.20 a.u.
I would recommend the setting:
dimension x,y,z NGX = 81 NGY = 81 NGZ = 149
SYSTEM = Fa 111 surf
POSCAR = Al32 Fe16 O64
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 1 charge: 1-file 2-atom 10-const
ISPIN = 2 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
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 800.0 eV 58.80 Ry 7.67 a.u. 26.95 26.96 49.59*2*pi/ulx,y,z
ENINI = 800.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 100; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-06 stopping-criterion for ELM
LREAL = T 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 = 4 max onsite mixed and CHGCAR
VOSKOWN= 0 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 5000 number of steps for IOM
NBLOCK = 1; KBLOCK = 5000 inner block; outer block
IBRION = 3 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 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 = 0.0000 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 = 0.00 mass= -0.312E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 16.00 26.98 55.85
Ionic Valenz
ZVAL = 6.00 3.00 14.00
Atomic Wigner-Seitz radii
RWIGS = -1.00 -1.00 -1.00
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 704.0000 total number of electrons
NUPDOWN= 72.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 0; SIGMA = 0.01 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 = 0.55E-10 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 22.52 151.97
Fermi-wavevector in a.u.,A,eV,Ry = 1.069887 2.021794 15.574034 1.144659
Thomas-Fermi vector in A = 2.205581
Write flags
LWAVE = T write WAVECAR
LCHARG = T 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)
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
LDA+U is selected, type is set to LDAUTYPE = 2
angular momentum for each species LDAUL = -1 -1 2
U (eV) for each species LDAUU = 0.0 0.0 3.0
J (eV) for each species LDAUJ = 0.0 0.0 0.0
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 0 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= F 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
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser 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
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
--------------------------------------------------------------------------------------------------------
quickmin algorithm: (dynamic with friction)
using selective dynamics as specified on POSCAR
charge density and potential will be updated during run
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 102
real space projection 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 = 0.01
--------------------------------------------------------------------------------------------------------
energy-cutoff : 800.00
volume of cell : 2522.22
direct lattice vectors reciprocal lattice vectors
-8.368380562 -0.000022426 -8.157537733 -0.040522551 0.041542202 -0.081016211
-8.368395951 -8.163007160 -0.000006679 -0.040468341 -0.081017346 0.041514524
-12.205305294 12.512391789 12.520733868 -0.026401369 0.027065629 0.027083674
length of vectors
11.686539911 11.690369399 21.501120952 0.099656702 0.099624057 0.046509203
k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic kpoint scheme
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.34410754 0.31165849 0.21899570
0.34276891 0.81012786 0.22073320
0.84280552 0.31005008 0.22076383
0.84406898 0.81157081 0.21895044
0.34476751 0.07813389 0.21785459
0.34404855 0.57981896 0.22310235
0.11092531 0.31220215 0.21796414
0.11236700 0.81153016 0.22312318
0.84418456 0.07970180 0.22307669
0.84469371 0.57803331 0.21783982
0.61252505 0.31152849 0.22293413
0.61086792 0.81226598 0.21792131
0.10051924 0.06777282 0.22343527
0.10005208 0.56740690 0.22373739
0.60010818 0.06742284 0.22366374
0.60050102 0.56777918 0.22343180
0.26599932 0.23280191 0.30946888
0.26792163 0.73536740 0.31618292
0.76787733 0.23533291 0.31615709
0.76593809 0.73279204 0.30943303
0.24792754 0.49447602 0.32198796
0.24867174 0.99338038 0.32091349
0.02595233 0.21600372 0.32081616
0.02703502 0.71536971 0.32194345
0.74863787 0.49335776 0.32092581
0.74798461 0.99447144 0.32191526
0.52712657 0.21539633 0.32186434
0.52593724 0.71603920 0.32080049
0.02725751 0.49432716 0.32114028
0.02817773 0.99532026 0.32250453
0.52818748 0.49529240 0.32249457
0.52736955 0.99435558 0.32111172
0.17398158 0.14178025 0.43366140
0.17852093 0.64627633 0.43415122
0.67854779 0.14628048 0.43412596
0.67397310 0.64178594 0.43366363
0.17737112 0.42182151 0.43510620
0.17784089 0.91648411 0.43434675
0.67783771 0.41648720 0.43435233
0.67739443 0.92182875 0.43509692
0.45410455 0.14529157 0.43501481
0.44880535 0.64576077 0.43433128
0.94880582 0.14576654 0.43433644
0.95406715 0.64526807 0.43504837
0.43602481 0.40389644 0.44026340
0.43476941 0.90286810 0.44029536
0.93477212 0.40285406 0.44029691
0.93602473 0.90389801 0.44026105
0.10182742 0.06997920 0.53126396
0.10182742 0.56997920 0.53126396
0.60182742 0.06997920 0.53126396
0.60182742 0.56997920 0.53126396
0.08341454 0.32941242 0.53741782
0.08341454 0.82941242 0.53741782
0.58341454 0.32941242 0.53741782
0.58341454 0.82941242 0.53741782
0.36136974 0.05136398 0.53748165
0.36136974 0.55136398 0.53748165
0.86136974 0.05136398 0.53748165
0.86136974 0.55136398 0.53748165
0.36402820 0.33216402 0.53921448
0.36402820 0.83216402 0.53921448
0.86402820 0.33216402 0.53921448
0.86402820 0.83216402 0.53921448
0.18405293 0.15142459 0.25887116
0.18157332 0.64915665 0.26166145
0.18266261 0.39922478 0.25927374
0.18301348 0.90244035 0.26106266
0.43180656 0.15001178 0.25910232
0.43506410 0.65043193 0.26105558
0.68162474 0.14916234 0.26156272
0.68398871 0.65147187 0.25883444
0.68302457 0.40243000 0.26105676
0.68264288 0.89925552 0.25923866
0.93511711 0.15035303 0.26107698
0.93166496 0.64994469 0.25908596
0.10269510 0.07006310 0.37500771
0.09984414 0.56730775 0.37577062
0.59998655 0.06734113 0.37574373
0.60267438 0.57008778 0.37499872
0.01871706 0.48681802 0.48619148
0.01871706 0.98681802 0.48619148
0.01871711 0.23681803 0.48619153
0.01871711 0.73681803 0.48619153
0.26871701 0.48681785 0.48619138
0.26871701 0.98681785 0.48619138
0.51871706 0.48681802 0.48619148
0.51871706 0.98681802 0.48619148
0.51871711 0.23681803 0.48619153
0.51871711 0.73681803 0.48619153
0.76871701 0.48681785 0.48619138
0.76871701 0.98681785 0.48619138
0.43827059 0.40614594 0.59665950
0.43827059 0.90614594 0.59665950
0.93827059 0.40614594 0.59665950
0.93827059 0.90614594 0.59665950
0.43317109 0.40061229 0.20525994
0.43138131 0.89869694 0.20265755
0.93144748 0.39856550 0.20264271
0.93313124 0.90051654 0.20522901
0.43478205 0.40213846 0.33814632
0.43508718 0.90241530 0.33842448
0.93502221 0.40236190 0.33843496
0.93480624 0.90211497 0.33813457
0.26872328 0.23650799 0.39925790
0.26762802 0.73538057 0.40232352
0.76764098 0.23541371 0.40229656
0.76872189 0.73650122 0.39923576
0.27088260 0.23881374 0.56904245
0.27088260 0.73881374 0.56904245
0.77088260 0.23881374 0.56904245
0.77088260 0.73881374 0.56904245
position of ions in cartesian coordinates (Angst):
-8.16061397 0.19608181 -0.06508542
-12.34200755 -3.85118693 -0.03241406
-12.34202913 0.23132360 -4.11109473
-16.52739325 -3.88528362 -4.14410980
-6.19798289 2.08806675 -0.08475514
-10.45431614 -1.94152997 -0.01318767
-6.20121521 0.17874179 1.82419147
-10.45482212 -3.83272440 1.87702247
-10.45415297 2.14059765 -4.09338402
-14.56473161 -1.99281181 -4.16311027
-10.45381561 0.24641620 -2.20539929
-14.56913463 -3.90382994 -2.25464884
-4.13542873 2.24247745 1.97758365
-8.31634256 -1.83225897 1.98517386
-8.31603886 2.24818175 -2.09497142
-12.50367532 -1.83913278 -2.10108344
-7.95132428 1.97182631 1.70487645
-12.25502482 -2.04661072 1.77325649
-12.25404251 2.03483999 -2.30547102
-16.31867988 -2.11005660 -2.37384516
-10.14268444 -0.00757741 2.00904397
-14.31082725 -4.09358137 1.98951672
-5.94044275 2.25093696 3.80514515
-10.14215435 -1.81128611 3.81042422
-14.31049722 -0.01175018 -2.08881828
-18.51062468 -4.08996436 -2.07110397
-10.14217013 2.26899920 -0.27007856
-14.30881037 -1.83106350 -0.27370015
-8.28444176 -0.01696372 3.79855449
-12.50130218 -4.08950399 3.80812588
-12.50102156 -0.00790883 -0.27084391
-16.65365685 -4.09906784 -0.28148921
-7.93538709 4.26878416 4.01049666
-12.20117548 0.15670782 3.97959630
-12.20111906 4.23785028 -0.09970454
-16.30377923 0.18725096 -0.06817833
-10.32488248 2.00088331 4.00093454
-14.45907684 -2.04655363 3.98759011
-14.45913649 2.03498339 -0.09107952
-18.69341309 -2.08080681 -0.07814405
-10.32546569 4.25704946 1.74232879
-14.46090173 0.16316332 1.77699549
-14.46100904 4.24467309 -2.30170931
-18.69375379 0.17614639 -2.33571820
-12.40233614 2.21172887 1.95552931
-16.56781289 -1.86098045 1.96616712
-16.56772925 2.22064587 -2.11260110
-20.77070809 -1.86982815 -2.12327162
-7.92198312 6.07613987 5.82115317
-12.10618109 1.99463628 5.82114983
-12.10617340 6.07612865 1.74238431
-16.29037137 1.99462507 1.74238097
-10.01404678 4.03538460 6.04840607
-14.19824476 -0.04611898 6.04840273
-14.19823706 4.03537338 1.96963720
-18.38243504 -0.04613020 1.96963386
-10.01404124 6.30588831 3.78177698
-14.19823922 2.22438473 3.78177364
-14.19823152 6.30587710 -0.29699189
-18.38242950 2.22437352 -0.29699523
-12.40728392 4.03539746 3.78178503
-16.59148190 -0.04610612 3.78178169
-16.59147420 4.03538625 -0.29698384
-20.77567218 -0.04611733 -0.29698718
-5.96700743 2.00301319 1.73983718
-10.14553242 -2.02506385 1.79499786
-8.03397636 -0.01474423 1.75621764
-12.26985412 -4.10011292 1.77575063
-8.03130254 2.01743287 -0.27832807
-12.27011703 -2.04306055 -0.28044871
-10.14479758 2.05514662 -2.28542338
-14.33480576 -2.07934702 -2.33887100
-12.26978049 -0.01860983 -2.30317920
-16.40202871 -4.09694890 -2.32283280
-12.27015372 2.03934365 -4.35937871
-16.39774470 -2.06373898 -4.35615007
-6.02279098 4.12031551 3.85763211
-10.16938476 0.07084977 3.89043776
-10.17052001 4.15173321 -0.18982613
-14.39110278 0.03848677 -0.22108364
-10.16463295 2.10951894 5.93478577
-14.34883093 -1.97198464 5.93478243
-8.07253503 4.15027116 5.93478759
-12.25673300 0.06876758 5.93478425
-12.25672504 2.10951340 3.89540049
-16.44092301 -1.97199018 3.89539715
-14.34882323 2.10950773 1.85601690
-18.53302121 -1.97199585 1.85601356
-12.25672531 4.15025995 1.85601872
-16.44092328 0.06875637 1.85601538
-16.44091532 2.10950218 -0.18336838
-20.62511329 -1.97200140 -0.18337172
-14.34881648 4.15025539 3.89540321
-18.53301445 0.06875181 3.89539987
-18.53300676 4.15024417 -0.18336566
-22.71720473 0.06874059 -0.18336900
-9.48268308 -0.70191783 -0.96360707
-13.60411203 -4.80034853 -0.98159404
-13.60337705 -0.71796894 -5.06108514
-17.84955896 -4.78303815 -5.04244157
-11.13085465 0.94835042 0.68708646
-15.32331777 -3.13193264 0.68807677
-15.32244743 0.95012680 -3.39002761
-19.49910523 -3.13311978 -3.39203026
-9.10103580 3.06504880 2.80688001
-13.30405029 -0.96889342 2.85419507
-13.30409931 3.11199119 -1.22501365
-17.46908548 -1.01668775 -1.27215811
-11.21067340 5.17063775 4.91509247
-15.39487138 1.08913417 4.91508913
-15.39486368 5.17062654 0.83632361
-19.57906166 1.08912295 0.83632027
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 129527
maximum and minimum number of plane-waves per node : 5400 5391
maximum number of plane-waves: 129527
maximum index in each direction:
IXMAX= 26 IYMAX= 26 IZMAX= 49
IXMIN= -26 IYMIN= -26 IZMIN= -49
WARNING: aliasing errors must be expected set NGX to 106 to avoid them
WARNING: aliasing errors must be expected set NGY to 106 to avoid them
WARNING: aliasing errors must be expected set NGZ to 198 to avoid them
aliasing errors are usually negligible using standard VASP settings
and one can safely disregard these warnings
real space projection operators:
total allocation : 17519.22 KBytes
max/ min on nodes : 844.33 609.02
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP on root node 165919. kBytes
========================================================================
base : 30000. kBytes
nonlr-proj: 8000. kBytes
fftplans : 13460. kBytes
grid : 35258. kBytes
one-center: 155. kBytes
wavefun : 79046. kBytes
INWAV: cpu time 0.0010: real time 0.0037
Broyden mixing: mesh for mixing (old mesh)
NGX = 53 NGY = 53 NGZ = 99
(NGX =168 NGY =168 NGZ =300)
gives a total of 278091 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 704.0000000 magnetization 64.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 339
Maximum index for augmentation-charges 716 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.130
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 4
FEWALD executed in parallel
FEWALD: cpu time 0.0080: real time 0.0353
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.7499: real time 0.8342
SETDIJ: cpu time 0.0470: real time 0.1532
EDDAV: cpu time 22.3496: real time 22.7048
DOS: cpu time 0.0030: real time 0.0447
--------------------------------------------
LOOP: cpu time 23.1555: real time 23.7815
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1033055E+05 (-0.4125051E+05)
number of electron 704.0000000 magnetization 64.0000000
augmentation part 704.0000000 magnetization 64.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1030.25900646
Ewald energy TEWEN = 177741.07789818
-Hartree energ DENC = -239004.19689123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2102.60644949
PAW double counting = 46238.19406319 -46642.86640037
entropy T*S EENTRO = -0.00000514
eigenvalues EBANDS = 169.91619258
atomic energy EATOM = 68695.55479953
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10330.54511269 eV
energy without entropy = 10330.54511783 energy(sigma->0) = 10330.54511526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 22.9595: real time 22.9615
DOS: cpu time 0.0010: real time 0.0012
--------------------------------------------
LOOP: cpu time 22.9625: real time 22.9704
eigenvalue-minimisations : 2054
total energy-change (2. order) :-0.9357267E+04 (-0.8668686E+04)
number of electron 704.0000000 magnetization 64.0000000
augmentation part 704.0000000 magnetization 64.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1030.25900646
Ewald energy TEWEN = 177741.07789818
-Hartree energ DENC = -239004.19689123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2102.60644949
PAW double counting = 46238.19406319 -46642.86640037
entropy T*S EENTRO = -0.00045838
eigenvalues EBANDS = -9187.35048414
atomic energy EATOM = 68695.55479953
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 973.27798272 eV
energy without entropy = 973.27844110 energy(sigma->0) = 973.27821191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 25.4571: real time 25.4486
DOS: cpu time 0.0010: real time 0.0004
--------------------------------------------