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OUTCAR.LaSnNO2.polar
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OUTCAR.LaSnNO2.polar
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vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2018 00:57:43) complex
executed on LinuxIFC date 2019.05.15 18:05:34
running on 64 total cores
distrk: each k-point on 64 cores, 1 groups
distr: one band on NCORES_PER_BAND= 1 cores, 64 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE La 06Sep2000
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Sn_d 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, NCORE=1 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 La 06Sep2000
VRHFIN =La : [core=Kr4d]
LEXCH = PE
EATOM = 865.2204 eV, 63.5919 Ry
TITEL = PAW_PBE La 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.300 partial core radius
POMASS = 138.900; ZVAL = 11.000 mass and valenz
RCORE = 2.800 outmost cutoff radius
RWIGS = 2.900; RWIGS = 1.535 wigner-seitz radius (au A)
ENMAX = 219.313; ENMIN = 164.485 eV
RCLOC = 1.601 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 583.575
DEXC = .000
RMAX = 3.113 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.802 radius for radial grids
QCUT = -4.015; QGAM = 8.030 optimization parameters
Description
l E TYP RCUT TYP RCUT
0 .000 23 2.800
0 .000 23 2.800
1 .000 23 2.500
1 2.000 23 2.500
2 .000 23 2.500
2 .000 23 2.500
3 .000 23 2.800
3 .000 23 2.800
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
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= 3 read in
real space projection operators read in
non local Contribution for L= 3 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 8
number of lm-projection operators is LMMAX = 32
POTCAR: PAW_PBE N 08Apr2002
VRHFIN =N: s2p3
LEXCH = PE
EATOM = 264.5486 eV, 19.4438 Ry
TITEL = PAW_PBE N 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = .000 partial core radius
POMASS = 14.001; ZVAL = 5.000 mass and valenz
RCORE = 1.500 outmost cutoff radius
RWIGS = 1.400; RWIGS = .741 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 = 627.112
DEXC = .000
RMAX = 2.247 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.514 radius for radial grids
QCUT = -5.562; QGAM = 11.124 optimization parameters
Description
l E TYP RCUT TYP RCUT
0 .000 23 1.200
0 .000 23 1.200
1 .000 23 1.500
1 .700 23 1.500
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 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 Sn_d 06Sep2000
VRHFIN =Sn: s2p2
LEXCH = PE
EATOM = 1893.0782 eV, 139.1373 Ry
TITEL = PAW_PBE Sn_d 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.300 partial core radius
POMASS = 118.710; ZVAL = 14.000 mass and valenz
RCORE = 2.500 outmost cutoff radius
RWIGS = 2.960; RWIGS = 1.566 wigner-seitz radius (au A)
ENMAX = 241.090; ENMIN = 180.817 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 439.825
DEXC = -.001
RMAX = 2.969 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.659 radius for radial grids
QCUT = -4.209; QGAM = 8.419 optimization parameters
Description
l E TYP RCUT TYP RCUT
2 .000 23 2.500
2 -.400 23 2.500
0 .000 23 2.500
0 1.000 23 2.500
1 .000 23 2.500
1 .000 23 2.500
3 -.100 7 2.500
local pseudopotential read in
partial core-charges read in
atomic valenz-charges 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
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 = 6
number of lm-projection operators is LMMAX = 18
Optimization of the real space projectors (new method)
maximal supplied QI-value = 13.42
optimisation between [QCUT,QGAM] = [ 11.67, 23.35] = [ 38.16,152.62] Ry
Optimized for a Real-space Cutoff 1.63 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 11 11.673 5.065 0.51E-05 0.90E-06 0.19E-07
0 11 11.673 15.079 0.39E-04 0.13E-04 0.19E-06
1 11 11.673 3.052 0.28E-05 0.12E-05 0.45E-07
1 11 11.673 5.332 0.88E-05 0.13E-04 0.19E-06
2 10 11.673 4.118 0.13E-04 0.64E-05 0.91E-07
2 10 11.673 34.547 0.61E-04 0.33E-04 0.17E-06
3 10 11.673 6.436 0.16E-04 0.45E-04 0.11E-06
3 10 11.673 18.530 0.17E-03 0.14E-03 0.37E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 11.56, 23.12] = [ 37.43,149.72] Ry
Optimized for a Real-space Cutoff 1.40 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 11.561 4.511 0.22E-04 0.14E-04 0.74E-07
0 10 11.561 37.799 0.45E-04 0.77E-04 0.61E-06
1 9 11.561 2.478 0.97E-05 0.16E-04 0.10E-06
1 9 11.561 11.620 0.23E-03 0.13E-03 0.12E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 11.64, 23.27] = [ 37.91,151.63] Ry
Optimized for a Real-space Cutoff 1.08 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 11.635 4.192 0.54E-04 0.80E-04 0.26E-07
0 7 11.635 8.473 0.70E-04 0.40E-03 0.21E-06
1 7 11.635 2.474 0.39E-04 0.14E-03 0.23E-07
1 7 11.635 3.912 0.25E-03 0.37E-03 0.22E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 11.64, 23.28] = [ 37.95,151.78] Ry
Optimized for a Real-space Cutoff 1.36 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 9 11.641 6.369 0.11E-03 0.18E-03 0.58E-07
2 9 11.641 10.755 0.17E-03 0.18E-03 0.15E-06
0 9 11.641 8.594 0.12E-04 0.73E-06 0.48E-08
0 9 11.641 13.234 0.13E-03 0.43E-04 0.95E-07
1 9 11.641 7.249 0.80E-05 0.19E-04 0.11E-07
1 9 11.641 72.638 0.24E-03 0.18E-03 0.20E-06
PAW_PBE La 06Sep2000 :
energy of atom 1 EATOM= -865.2204
kinetic energy error for atom= 0.0009 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0125 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.0208 (will be added to EATOM!!)
PAW_PBE Sn_d 06Sep2000 :
energy of atom 4 EATOM=-1893.0782
kinetic energy error for atom= 0.0026 (will be added to EATOM!!)
POSCAR: La6 Sn6 N6 O12
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
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.000 0.000 0.269- 14 2.42 15 2.42 13 2.42 20 2.46 21 2.46 19 2.46 7 2.72 29 3.68
30 3.68 28 3.68
2 0.000 0.000 0.769- 17 2.42 18 2.42 16 2.42 23 2.46 24 2.46 22 2.46 8 2.72 26 3.68
27 3.68 25 3.68
3 0.333 0.667 0.238- 13 2.42 14 2.42 15 2.42 20 2.45 19 2.45 21 2.45
4 0.667 0.333 0.738- 16 2.42 17 2.42 18 2.42 23 2.45 22 2.45 24 2.45
5 0.333 0.667 0.738- 17 2.42 16 2.42 18 2.42 22 2.45 23 2.45 24 2.45
6 0.667 0.333 0.238- 14 2.42 13 2.42 15 2.42 19 2.45 20 2.45 21 2.45
7 0.000 0.000 0.481- 29 2.18 30 2.18 28 2.18 1 2.72
8 0.000 0.000 0.981- 26 2.18 27 2.18 25 2.18 2 2.72
9 0.333 0.667 0.018- 25 2.18 26 2.18 27 2.18
10 0.667 0.333 0.518- 28 2.18 29 2.18 30 2.18
11 0.333 0.667 0.518- 29 2.18 28 2.18 30 2.18
12 0.667 0.333 0.018- 26 2.18 25 2.18 27 2.18
13 0.313 0.000 0.166- 25 2.13 1 2.42 3 2.42 6 2.42
14 0.000 0.313 0.166- 26 2.13 1 2.42 6 2.42 3 2.42
15 0.687 0.687 0.166- 27 2.13 1 2.42 6 2.42 3 2.42
16 0.687 0.000 0.666- 28 2.13 2 2.42 4 2.42 5 2.42
17 0.000 0.687 0.666- 29 2.13 2 2.42 5 2.42 4 2.42
18 0.313 0.313 0.666- 30 2.13 2 2.42 5 2.42 4 2.42
19 0.646 0.000 0.336- 28 2.12 6 2.45 3 2.45 1 2.46
20 0.000 0.646 0.336- 29 2.12 3 2.45 6 2.45 1 2.46
21 0.354 0.354 0.336- 30 2.12 3 2.45 6 2.45 1 2.46
22 0.354 0.000 0.836- 25 2.12 5 2.45 4 2.45 2 2.46
23 0.000 0.354 0.836- 26 2.12 4 2.45 5 2.45 2 2.46
24 0.646 0.646 0.836- 27 2.12 4 2.45 5 2.45 2 2.46
25 0.333 0.000 0.001- 22 2.12 13 2.13 9 2.18 12 2.18 8 2.18 2 3.68 26 3.76 27 3.76
26 3.76 27 3.76 26 3.76 27 3.76
26 0.000 0.333 0.001- 23 2.12 14 2.13 12 2.18 9 2.18 8 2.18 2 3.68 27 3.76 25 3.76
25 3.76 27 3.76 27 3.76 25 3.76
27 0.667 0.667 0.001- 24 2.12 15 2.13 12 2.18 9 2.18 8 2.18 2 3.68 26 3.76 25 3.76
25 3.76 26 3.76 26 3.76 25 3.76
28 0.667 0.000 0.501- 19 2.12 16 2.13 10 2.18 11 2.18 7 2.18 1 3.68 29 3.76 30 3.76
29 3.76 30 3.76 30 3.76 29 3.76
29 0.000 0.667 0.501- 20 2.12 17 2.13 11 2.18 10 2.18 7 2.18 1 3.68 30 3.76 28 3.76
28 3.76 30 3.76 30 3.76 28 3.76
30 0.333 0.333 0.501- 21 2.12 18 2.13 11 2.18 10 2.18 7 2.18 1 3.68 29 3.76 28 3.76
28 3.76 29 3.76 29 3.76 28 3.76
LATTYP: Found a hexagonal cell.
ALAT = 6.5064997491
C/A-ratio = 1.9711520010
Lattice vectors:
A1 = ( 6.5065000000, 0.0000000000, 0.0000000000)
A2 = ( -3.2532500000, 5.6347940000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 12.8253000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
hexagonal supercell.
Subroutine GETGRP returns: Found 12 space group operations
(whereof 6 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The static configuration has the point symmetry C_3v.
The point group associated with its full space group is C_6v.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
hexagonal supercell.
Subroutine GETGRP returns: Found 12 space group operations
(whereof 6 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The dynamic configuration has the point symmetry C_3v.
The point group associated with its full space group is C_6v.
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
hexagonal supercell.
Subroutine GETGRP returns: Found 12 space group operations
(whereof 6 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The magnetic configuration has the point symmetry C_3v.
The point group associated with its full space group is C_6v.
Subroutine INISYM returns: Found 12 space group operations
(whereof 6 operations are pure point group operations),
and found 1 'primitive' translations
KPOINTS: pymatgen v1.1 with grid density = 1583 /
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 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 1.000000 120.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000
3 1.000000 120.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
4 -1.000000 180.000000 0.866025 -0.500000 0.000000 0.000000 0.000000 0.000000
5 -1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
6 -1.000000 180.000000 0.866025 0.500000 0.000000 0.000000 0.000000 0.000000
7 1.000000 60.000000 0.000000 0.000000 -1.000000 0.000001 0.000000 0.500000
8 1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.500000
9 1.000000 60.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.500000
10 -1.000000 180.000000 1.000000 0.000000 0.000000 0.000001 0.000000 0.500000
11 -1.000000 180.000000 0.500000 -0.866025 0.000000 0.000000 0.000000 0.500000
12 -1.000000 180.000000 -0.500000 -0.866025 0.000000 0.000000 0.000000 0.500000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.250000 0.000000 0.000000 6.000000
0.500000 0.000000 0.000000 3.000000
0.250000 0.250000 0.000000 6.000000
0.000000 0.000000 0.500000 1.000000
0.250000 0.000000 0.500000 6.000000
0.500000 0.000000 0.500000 3.000000
0.250000 0.250000 0.500000 6.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.038423 0.022184 0.000000 6.000000
0.076846 0.044367 0.000000 3.000000
0.038423 0.066551 0.000000 6.000000
0.000000 0.000000 0.038985 1.000000
0.038423 0.022184 0.038985 6.000000
0.076846 0.044367 0.038985 3.000000
0.038423 0.066551 0.038985 6.000000
TETIRR: Found 36 inequivalent tetrahedra from 192
Subroutine IBZKPT_HF returns following result:
==============================================
Found 32 k-points in 1st BZ
the following 32 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.03125000 1 t-inv F
0.250000 0.000000 0.000000 0.03125000 2 t-inv F
0.500000 0.000000 0.000000 0.03125000 3 t-inv F
0.250000 0.250000 0.000000 0.03125000 4 t-inv F
0.000000 0.000000 0.500000 0.03125000 5 t-inv F
0.250000 0.000000 0.500000 0.03125000 6 t-inv F
0.500000 0.000000 0.500000 0.03125000 7 t-inv F
0.250000 0.250000 0.500000 0.03125000 8 t-inv F
-0.250000 0.250000 0.000000 0.03125000 2 t-inv F
0.000000 -0.250000 0.000000 0.03125000 2 t-inv F
0.000000 0.250000 0.000000 0.03125000 2 t-inv F
0.250000 -0.250000 0.000000 0.03125000 2 t-inv F
-0.250000 0.000000 0.000000 0.03125000 2 t-inv F
-0.500000 0.500000 0.000000 0.03125000 3 t-inv F
0.000000 -0.500000 0.000000 0.03125000 3 t-inv F
-0.500000 0.250000 0.000000 0.03125000 4 t-inv F
0.250000 -0.500000 0.000000 0.03125000 4 t-inv F
-0.250000 0.500000 0.000000 0.03125000 4 t-inv F
-0.250000 -0.250000 0.000000 0.03125000 4 t-inv F
0.500000 -0.250000 0.000000 0.03125000 4 t-inv F
-0.250000 0.250000 0.500000 0.03125000 6 t-inv F
0.000000 -0.250000 0.500000 0.03125000 6 t-inv F
0.000000 0.250000 0.500000 0.03125000 6 t-inv F
0.250000 -0.250000 0.500000 0.03125000 6 t-inv F
-0.250000 0.000000 0.500000 0.03125000 6 t-inv F
-0.500000 0.500000 0.500000 0.03125000 7 t-inv F
0.000000 -0.500000 0.500000 0.03125000 7 t-inv F
-0.500000 0.250000 0.500000 0.03125000 8 t-inv F
0.250000 -0.500000 0.500000 0.03125000 8 t-inv F
-0.250000 0.500000 0.500000 0.03125000 8 t-inv F
-0.250000 -0.250000 0.500000 0.03125000 8 t-inv F
0.500000 -0.250000 0.500000 0.03125000 8 t-inv F
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 192
number of dos NEDOS = 3000 number of ions NIONS = 30
non local maximal LDIM = 8 non local SUM 2l+1 LMDIM = 32
total plane-waves NPLWV = 221184
max r-space proj IRMAX = 8539 max aug-charges IRDMAX= 24776
dimension x,y,z NGX = 48 NGY = 48 NGZ = 96
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 192
support grid NGXF= 96 NGYF= 96 NGZF= 192
ions per type = 6 6 12 6
NGX,Y,Z is equivalent to a cutoff of 12.26, 12.26, 12.44 a.u.
NGXF,Y,Z is equivalent to a cutoff of 24.53, 24.53, 24.89 a.u.
SYSTEM = unknown system
POSCAR = La6 Sn6 N6 O12
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 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 = 520.0 eV 38.22 Ry 6.18 a.u. 12.10 12.10 23.85*2*pi/ulx,y,z
ENINI = 520.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 100; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-04 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 = 2 max onsite mixed and CHGCAR
VOSKOWN= 0 Vosko Wilk Nusair interpolation
ROPT = -0.00025 -0.00025 -0.00025 -0.00025
Ionic relaxation
EDIFFG = 0.1E-03 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 = 2 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 =****** mass= -0.967E-27a.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 = 138.90 14.00 16.00118.71
Ionic Valenz
ZVAL = 11.00 5.00 6.00 14.00
Atomic Wigner-Seitz radii
RWIGS = -1.00 -1.00 -1.00 -1.00
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 252.0000 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
ISMEAR = -5; SIGMA = 0.05 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 = 0.13E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 15.67 105.77
Fermi-wavevector in a.u.,A,eV,Ry = 1.329772 2.512906 24.059112 1.768295
Thomas-Fermi vector in A = 2.458910
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = T write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 11 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
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
(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
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
PEAD related settings:
LPEAD = T switch on PEAD
IPEAD = 4 finite difference order for dpsi/dk
LCALCPOL = T calculate macroscopic polarization
LCALCEPS = F calculate dielectric tensor
EFIELD_PEAD= 0.0000 0.0000 0.0000
SKIP_EDOTP = F
LRPA = F
SKIP_SCF = F
--------------------------------------------------------------------------------------------------------
Static calculation
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 66
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)
Fermi weights with tetrahedron method with Bloechl corrections
--------------------------------------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 470.21
direct lattice vectors reciprocal lattice vectors
6.506500000 0.000000000 0.000000000 0.153692461 0.088734389 0.000000000
-3.253250000 5.634794000 0.000000000 0.000000000 0.177468777 0.000000000
0.000000000 0.000000000 12.825300000 0.000000000 0.000000000 0.077970886
length of vectors
6.506500000 6.506499749 12.825300000 0.177468770 0.177468777 0.077970886
k-points in units of 2pi/SCALE and weight: pymatgen v1.1 with grid density = 1583 /
0.00000000 0.00000000 0.00000000 0.031
0.03842312 0.02218360 0.00000000 0.188
0.07684623 0.04436719 0.00000000 0.094
0.03842312 0.06655079 0.00000000 0.188
0.00000000 0.00000000 0.03898544 0.031
0.03842312 0.02218360 0.03898544 0.188
0.07684623 0.04436719 0.03898544 0.094
0.03842312 0.06655079 0.03898544 0.188
k-points in reciprocal lattice and weights: pymatgen v1.1 with grid density = 1583 /
0.00000000 0.00000000 0.00000000 0.031
0.25000000 0.00000000 0.00000000 0.188
0.50000000 0.00000000 0.00000000 0.094
0.25000000 0.25000000 0.00000000 0.188
0.00000000 0.00000000 0.50000000 0.031
0.25000000 0.00000000 0.50000000 0.188
0.50000000 0.00000000 0.50000000 0.094
0.25000000 0.25000000 0.50000000 0.188
position of ions in fractional coordinates (direct lattice)
0.00000000 0.00000000 0.26865800
0.00000000 0.00000000 0.76865800
0.33333300 0.66666700 0.23843600
0.66666700 0.33333300 0.73843600
0.33333300 0.66666700 0.73843600
0.66666700 0.33333300 0.23843600
0.00000000 0.00000000 0.48088900
0.00000000 0.00000000 0.98088900
0.33333300 0.66666700 0.01818700
0.66666700 0.33333300 0.51818700
0.33333300 0.66666700 0.51818700
0.66666700 0.33333300 0.01818700
0.31260100 0.00000000 0.16616400
0.00000000 0.31260100 0.16616400
0.68739900 0.68739900 0.16616400
0.68739900 0.00000000 0.66616400
0.00000000 0.68739900 0.66616400
0.31260100 0.31260100 0.66616400
0.64635000 0.00000000 0.33600400
0.00000000 0.64635000 0.33600400
0.35365000 0.35365000 0.33600400
0.35365000 0.00000000 0.83600400
0.00000000 0.35365000 0.83600400
0.64635000 0.64635000 0.83600400
0.33333300 0.00000000 0.00064900
0.00000000 0.33333300 0.00064900
0.66666700 0.66666700 0.00064900
0.66666700 0.00000000 0.50064900
0.00000000 0.66666700 0.50064900
0.33333300 0.33333300 0.50064900
position of ions in cartesian coordinates (Angst):
0.00000000 0.00000000 3.44561945
0.00000000 0.00000000 9.85826945
-0.00000325 3.75653121 3.05801323
3.25325325 1.87826279 9.47066323
-0.00000325 3.75653121 9.47066323
3.25325325 1.87826279 3.05801323
0.00000000 0.00000000 6.16754569
0.00000000 0.00000000 12.58019569
-0.00000325 3.75653121 0.23325373
3.25325325 1.87826279 6.64590373
-0.00000325 3.75653121 6.64590373
3.25325325 1.87826279 0.23325373
2.03393841 0.00000000 2.13110315
-1.01696920 1.76144224 2.13110315
2.23628080 3.87335176 2.13110315
4.47256159 0.00000000 8.54375315
-2.23628080 3.87335176 8.54375315
1.01696920 1.76144224 8.54375315
4.20547627 0.00000000 4.30935210
-2.10273814 3.64204910 4.30935210
1.15051186 1.99274490 4.30935210
2.30102373 0.00000000 10.72200210
-1.15051186 1.99274490 10.72200210
2.10273814 3.64204910 10.72200210
2.16883116 0.00000000 0.00832362
-1.08441558 1.87826279 0.00832362
2.16883442 3.75653121 0.00832362
4.33766884 0.00000000 6.42097362
-2.16883442 3.75653121 6.42097362
1.08441558 1.87826279 6.42097362
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 12587
k-point 2 : 0.2500 0.0000 0.0000 plane waves: 12663
k-point 3 : 0.5000 0.0000 0.0000 plane waves: 12644
k-point 4 : 0.2500 0.2500 0.0000 plane waves: 12648
k-point 5 : 0.0000 0.0000 0.5000 plane waves: 12660
k-point 6 : 0.2500 0.0000 0.5000 plane waves: 12656
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 12652
k-point 8 : 0.2500 0.2500 0.5000 plane waves: 12674
maximum and minimum number of plane-waves per node : 12674 12587
maximum number of plane-waves: 12674
maximum index in each direction:
IXMAX= 12 IYMAX= 12 IZMAX= 23
IXMIN= -12 IYMIN= -12 IZMIN= -24
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 93604. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 27111. kBytes
fftplans : 2081. kBytes
grid : 21338. kBytes
one-center: 2949. kBytes
wavefun : 10125. kBytes
INWAV: cpu time 0.0001: real time 0.0001
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 25 NGZ = 47
(NGX = 96 NGY = 96 NGZ =192)
gives a total of 29375 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 252.0000000 magnetization 18.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 8244
Maximum index for augmentation-charges 914 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.228
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 4
FEWALD: cpu time 0.0074: real time 0.0078
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.2424: real time 0.2653
SETDIJ: cpu time 0.0603: real time 0.0615
EDDAV: cpu time 17.0256: real time 17.0249
BZINTS: Fermi energy: 16.105343;252.000000 electrons
Band energy: 917.363771; BLOECHL correction: -0.091658
DOS: cpu time 0.0985: real time 0.0986
--------------------------------------------
LOOP: cpu time 17.4269: real time 17.4504
eigenvalue-minimisations : 6976
total energy-change (2. order) : 0.2260840E+04 (-0.1152797E+05)
number of electron 252.0000000 magnetization 18.0000000
augmentation part 252.0000000 magnetization 18.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 865.42118643
Ewald energy TEWEN = -18162.44880550
-Hartree energ DENC = -5415.87925739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 981.13668492
PAW double counting = 14689.62286600 -14939.65885362
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = 917.36377142
atomic energy EATOM = 23325.28276333
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2260.84035560 eV
energy without entropy = 2260.84035560 energy(sigma->0) = 2260.84035560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 14.7536: real time 14.7707
BZINTS: Fermi energy: 9.828508;252.000000 electrons
Band energy:***********; BLOECHL correction: -0.039971
DOS: cpu time 0.0754: real time 0.0753
--------------------------------------------
LOOP: cpu time 14.8290: real time 14.8460
eigenvalue-minimisations : 6144
total energy-change (2. order) :-0.2079033E+04 (-0.1717551E+04)
number of electron 252.0000000 magnetization 18.0000000
augmentation part 252.0000000 magnetization 18.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 865.42118643
Ewald energy TEWEN = -18162.44880550
-Hartree energ DENC = -5415.87925739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 981.13668492
PAW double counting = 14689.62286600 -14939.65885362
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -1161.66920347
atomic energy EATOM = 23325.28276333
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 181.80738071 eV
energy without entropy = 181.80738071 energy(sigma->0) = 181.80738071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 27.9755: real time 27.9896
BZINTS: Fermi energy: 4.901786;252.000000 electrons
Band energy:***********; BLOECHL correction: 0.000000
DOS: cpu time 0.0246: real time 0.0245
--------------------------------------------
LOOP: cpu time 28.0000: real time 28.0140
eigenvalue-minimisations : 9920
total energy-change (2. order) :-0.4155889E+03 (-0.3956262E+03)
number of electron 252.0000000 magnetization 18.0000000
augmentation part 252.0000000 magnetization 18.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 865.42118643
Ewald energy TEWEN = -18162.44880550
-Hartree energ DENC = -5415.87925739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 981.13668492
PAW double counting = 14689.62286600 -14939.65885362
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -1577.25810284
atomic energy EATOM = 23325.28276333
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -233.78151866 eV
energy without entropy = -233.78151866 energy(sigma->0) = -233.78151866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 25.3850: real time 25.3992
BZINTS: Fermi energy: 4.642652;252.000000 electrons
Band energy:***********; BLOECHL correction: 0.000000
DOS: cpu time 0.0243: real time 0.0243
--------------------------------------------
LOOP: cpu time 25.4093: real time 25.4235
eigenvalue-minimisations : 9280
total energy-change (2. order) :-0.1906418E+02 (-0.1904032E+02)
number of electron 252.0000000 magnetization 18.0000000
augmentation part 252.0000000 magnetization 18.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 865.42118643