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dft_tools/test/python/w90_convert/SrVO3_col.OUTCAR

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Updated W90 converter: bug fixes for SOC, code restructured, more tests for add_lambda and bloch_basis
2022-02-01 11:06:40 +01:00
vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jul 9 2021 09:17:53) complex
executed on LinuxIFC date 2022.01.06 15:25:54
running on 32 total cores
distrk: each k-point on 32 cores, 1 groups
distr: one band on NCORES_PER_BAND= 1 cores, 32 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Sr_sv 07Sep2000
POTCAR: PAW_PBE V 08Apr2002
POTCAR: PAW_PBE O 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= 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 Sr_sv 07Sep2000
VRHFIN =Sr: 4s4p5s
LEXCH = PE
EATOM = 843.0319 eV, 61.9611 Ry
TITEL = PAW_PBE Sr_sv 07Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.200 partial core radius
POMASS = 87.620; ZVAL = 10.000 mass and valenz
RCORE = 2.500 outmost cutoff radius
RWIGS = 4.040; RWIGS = 2.138 wigner-seitz radius (au A)
ENMAX = 229.353; ENMIN = 172.014 eV
RCLOC = 2.201 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 366.804
DEXC = 0.000
RMAX = 2.547 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.562 radius for radial grids
RDEPT = 2.128 core radius for aug-charge
Atomic configuration
10 entries
n l j E occ.
1 0 0.50 -15934.8930 2.0000
2 0 0.50 -2157.6250 2.0000
2 1 1.50 -1917.0034 6.0000
3 0 0.50 -333.7288 2.0000
3 1 1.50 -256.0992 6.0000
3 2 2.50 -127.9971 10.0000
4 0 0.50 -40.8953 2.0000
5 0 0.50 -3.5257 1.9990
4 1 1.50 -22.8179 6.0000
4 2 1.50 -1.2815 0.0010
Description
l E TYP RCUT TYP RCUT
0 -40.8953213 23 2.480
0 -3.5257161 23 2.480
1 -22.8178632 23 2.500
1 -24.1784458 23 2.500
2 -1.2814598 23 2.500
2 0.2279365 23 2.500
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
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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE V 08Apr2002
VRHFIN =V: p6 d4 s1
LEXCH = PE
EATOM = 170.8679 eV, 12.5584 Ry
TITEL = PAW_PBE V 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.000 partial core radius
POMASS = 50.941; ZVAL = 5.000 mass and valenz
RCORE = 2.700 outmost cutoff radius
RWIGS = 2.500; RWIGS = 1.323 wigner-seitz radius (au A)
ENMAX = 192.543; ENMIN = 144.408 eV
RCLOC = 1.779 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.662
DEXC = 0.000
RMAX = 2.768 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.762 radius for radial grids
RDEPT = 2.240 core radius for aug-charge
Atomic configuration
9 entries
n l j E occ.
1 0 0.50 -5360.7193 2.0000
2 0 0.50 -598.4546 2.0000
2 1 1.50 -499.0155 6.0000
3 0 0.50 -66.5711 2.0000
3 1 1.50 -40.5282 6.0000
3 2 2.50 -2.4291 4.0000
4 0 0.50 -3.8743 1.0000
4 1 0.50 -2.7212 0.0000
4 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -2.4290901 23 2.700
2 -3.7896727 23 2.700
0 -3.8742752 23 2.700
0 27.2116520 23 2.700
1 -2.7211652 23 2.700
1 27.2116520 23 2.700
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= 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
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 = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 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 = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom 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
PAW_PBE Sr_sv 07Sep2000 :
energy of atom 1 EATOM= -843.0319
kinetic energy error for atom= 0.0032 (will be added to EATOM!!)
PAW_PBE V 08Apr2002 :
energy of atom 2 EATOM= -170.8679
kinetic energy error for atom= 0.0010 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: SrVO3
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 0.000 0.000 0.000- 3 2.69 3 2.69 3 2.69 3 2.69 5 2.73 5 2.73 5 2.73 5 2.73
4 2.76 4 2.76 4 2.76 4 2.76 2 3.34 2 3.34 2 3.34 2 3.34
2 0.500 0.500 0.500- 4 1.89 4 1.89 5 1.92 5 1.92 3 1.98 3 1.98 1 3.34 1 3.34
1 3.34 1 3.34 1 3.34 1 3.34 1 3.34 1 3.34
3 0.500 0.500 0.000- 2 1.98 2 1.98 1 2.69 1 2.69 1 2.69 1 2.69
4 0.000 0.500 0.500- 2 1.89 2 1.89 1 2.76 1 2.76 1 2.76 1 2.76
5 0.500 0.000 0.500- 2 1.92 2 1.92 1 2.73 1 2.73 1 2.73 1 2.73
LATTYP: Found a simple orthorhombic cell.
ALAT = 3.7700000000
B/A-ratio = 1.0191220159
C/A-ratio = 1.0503978780
Lattice vectors:
A1 = ( 3.7700000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 3.8420900000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 3.9600000000)
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
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 8 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry D_2h.
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
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 8 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry D_2h.
Subroutine INISYM returns: Found 8 space group operations
(whereof 8 operations are pure point group operations),
and found 1 'primitive' translations
KPOINTS: Automatic Mesh
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 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
4 -1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
5 1.000000 179.999999 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
6 -1.000000 179.999999 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
7 1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 -1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 125 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.111111 0.000000 0.000000 2.000000
0.222222 0.000000 0.000000 2.000000
0.333333 0.000000 0.000000 2.000000
0.444444 0.000000 0.000000 2.000000
0.000000 0.111111 0.000000 2.000000
0.111111 0.111111 0.000000 4.000000
0.222222 0.111111 0.000000 4.000000
0.333333 0.111111 0.000000 4.000000
0.444444 0.111111 0.000000 4.000000
0.000000 0.222222 0.000000 2.000000
0.111111 0.222222 0.000000 4.000000
0.222222 0.222222 0.000000 4.000000
0.333333 0.222222 0.000000 4.000000
0.444444 0.222222 0.000000 4.000000
0.000000 0.333333 0.000000 2.000000
0.111111 0.333333 0.000000 4.000000
0.222222 0.333333 0.000000 4.000000
0.333333 0.333333 0.000000 4.000000
0.444444 0.333333 0.000000 4.000000
0.000000 0.444444 0.000000 2.000000
0.111111 0.444444 0.000000 4.000000
0.222222 0.444444 0.000000 4.000000
0.333333 0.444444 0.000000 4.000000
0.444444 0.444444 0.000000 4.000000
0.000000 0.000000 0.111111 2.000000
0.111111 0.000000 0.111111 4.000000
0.222222 0.000000 0.111111 4.000000
0.333333 0.000000 0.111111 4.000000
0.444444 0.000000 0.111111 4.000000
0.000000 0.111111 0.111111 4.000000
0.111111 0.111111 0.111111 8.000000
0.222222 0.111111 0.111111 8.000000
0.333333 0.111111 0.111111 8.000000
0.444444 0.111111 0.111111 8.000000
0.000000 0.222222 0.111111 4.000000
0.111111 0.222222 0.111111 8.000000
0.222222 0.222222 0.111111 8.000000
0.333333 0.222222 0.111111 8.000000
0.444444 0.222222 0.111111 8.000000
0.000000 0.333333 0.111111 4.000000
0.111111 0.333333 0.111111 8.000000
0.222222 0.333333 0.111111 8.000000
0.333333 0.333333 0.111111 8.000000
0.444444 0.333333 0.111111 8.000000
0.000000 0.444444 0.111111 4.000000
0.111111 0.444444 0.111111 8.000000
0.222222 0.444444 0.111111 8.000000
0.333333 0.444444 0.111111 8.000000
0.444444 0.444444 0.111111 8.000000
0.000000 0.000000 0.222222 2.000000
0.111111 0.000000 0.222222 4.000000
0.222222 0.000000 0.222222 4.000000
0.333333 0.000000 0.222222 4.000000
0.444444 0.000000 0.222222 4.000000
0.000000 0.111111 0.222222 4.000000
0.111111 0.111111 0.222222 8.000000
0.222222 0.111111 0.222222 8.000000
0.333333 0.111111 0.222222 8.000000
0.444444 0.111111 0.222222 8.000000
0.000000 0.222222 0.222222 4.000000
0.111111 0.222222 0.222222 8.000000
0.222222 0.222222 0.222222 8.000000
0.333333 0.222222 0.222222 8.000000
0.444444 0.222222 0.222222 8.000000
0.000000 0.333333 0.222222 4.000000
0.111111 0.333333 0.222222 8.000000
0.222222 0.333333 0.222222 8.000000
0.333333 0.333333 0.222222 8.000000
0.444444 0.333333 0.222222 8.000000
0.000000 0.444444 0.222222 4.000000
0.111111 0.444444 0.222222 8.000000
0.222222 0.444444 0.222222 8.000000
0.333333 0.444444 0.222222 8.000000
0.444444 0.444444 0.222222 8.000000
0.000000 0.000000 0.333333 2.000000
0.111111 0.000000 0.333333 4.000000
0.222222 0.000000 0.333333 4.000000
0.333333 0.000000 0.333333 4.000000
0.444444 0.000000 0.333333 4.000000
0.000000 0.111111 0.333333 4.000000
0.111111 0.111111 0.333333 8.000000
0.222222 0.111111 0.333333 8.000000
0.333333 0.111111 0.333333 8.000000
0.444444 0.111111 0.333333 8.000000
0.000000 0.222222 0.333333 4.000000
0.111111 0.222222 0.333333 8.000000
0.222222 0.222222 0.333333 8.000000
0.333333 0.222222 0.333333 8.000000
0.444444 0.222222 0.333333 8.000000
0.000000 0.333333 0.333333 4.000000
0.111111 0.333333 0.333333 8.000000
0.222222 0.333333 0.333333 8.000000
0.333333 0.333333 0.333333 8.000000
0.444444 0.333333 0.333333 8.000000
0.000000 0.444444 0.333333 4.000000
0.111111 0.444444 0.333333 8.000000
0.222222 0.444444 0.333333 8.000000
0.333333 0.444444 0.333333 8.000000
0.444444 0.444444 0.333333 8.000000
0.000000 0.000000 0.444444 2.000000
0.111111 0.000000 0.444444 4.000000
0.222222 0.000000 0.444444 4.000000
0.333333 0.000000 0.444444 4.000000
0.444444 0.000000 0.444444 4.000000
0.000000 0.111111 0.444444 4.000000
0.111111 0.111111 0.444444 8.000000
0.222222 0.111111 0.444444 8.000000
0.333333 0.111111 0.444444 8.000000
0.444444 0.111111 0.444444 8.000000
0.000000 0.222222 0.444444 4.000000
0.111111 0.222222 0.444444 8.000000
0.222222 0.222222 0.444444 8.000000
0.333333 0.222222 0.444444 8.000000
0.444444 0.222222 0.444444 8.000000
0.000000 0.333333 0.444444 4.000000
0.111111 0.333333 0.444444 8.000000
0.222222 0.333333 0.444444 8.000000
0.333333 0.333333 0.444444 8.000000
0.444444 0.333333 0.444444 8.000000
0.000000 0.444444 0.444444 4.000000
0.111111 0.444444 0.444444 8.000000
0.222222 0.444444 0.444444 8.000000
0.333333 0.444444 0.444444 8.000000
0.444444 0.444444 0.444444 8.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.029472 0.000000 0.000000 2.000000
0.058945 0.000000 0.000000 2.000000
0.088417 0.000000 0.000000 2.000000
0.117890 0.000000 0.000000 2.000000
0.000000 0.028919 0.000000 2.000000
0.029472 0.028919 0.000000 4.000000
0.058945 0.028919 0.000000 4.000000
0.088417 0.028919 0.000000 4.000000
0.117890 0.028919 0.000000 4.000000
0.000000 0.057839 0.000000 2.000000
0.029472 0.057839 0.000000 4.000000
0.058945 0.057839 0.000000 4.000000
0.088417 0.057839 0.000000 4.000000
0.117890 0.057839 0.000000 4.000000
0.000000 0.086758 0.000000 2.000000
0.029472 0.086758 0.000000 4.000000
0.058945 0.086758 0.000000 4.000000
0.088417 0.086758 0.000000 4.000000
0.117890 0.086758 0.000000 4.000000
0.000000 0.115678 0.000000 2.000000
0.029472 0.115678 0.000000 4.000000
0.058945 0.115678 0.000000 4.000000
0.088417 0.115678 0.000000 4.000000
0.117890 0.115678 0.000000 4.000000
0.000000 0.000000 0.028058 2.000000
0.029472 0.000000 0.028058 4.000000
0.058945 0.000000 0.028058 4.000000
0.088417 0.000000 0.028058 4.000000
0.117890 0.000000 0.028058 4.000000
0.000000 0.028919 0.028058 4.000000
0.029472 0.028919 0.028058 8.000000
0.058945 0.028919 0.028058 8.000000
0.088417 0.028919 0.028058 8.000000
0.117890 0.028919 0.028058 8.000000
0.000000 0.057839 0.028058 4.000000
0.029472 0.057839 0.028058 8.000000
0.058945 0.057839 0.028058 8.000000
0.088417 0.057839 0.028058 8.000000
0.117890 0.057839 0.028058 8.000000
0.000000 0.086758 0.028058 4.000000
0.029472 0.086758 0.028058 8.000000
0.058945 0.086758 0.028058 8.000000
0.088417 0.086758 0.028058 8.000000
0.117890 0.086758 0.028058 8.000000
0.000000 0.115678 0.028058 4.000000
0.029472 0.115678 0.028058 8.000000
0.058945 0.115678 0.028058 8.000000
0.088417 0.115678 0.028058 8.000000
0.117890 0.115678 0.028058 8.000000
0.000000 0.000000 0.056117 2.000000
0.029472 0.000000 0.056117 4.000000
0.058945 0.000000 0.056117 4.000000
0.088417 0.000000 0.056117 4.000000
0.117890 0.000000 0.056117 4.000000
0.000000 0.028919 0.056117 4.000000
0.029472 0.028919 0.056117 8.000000
0.058945 0.028919 0.056117 8.000000
0.088417 0.028919 0.056117 8.000000
0.117890 0.028919 0.056117 8.000000
0.000000 0.057839 0.056117 4.000000
0.029472 0.057839 0.056117 8.000000
0.058945 0.057839 0.056117 8.000000
0.088417 0.057839 0.056117 8.000000
0.117890 0.057839 0.056117 8.000000
0.000000 0.086758 0.056117 4.000000
0.029472 0.086758 0.056117 8.000000
0.058945 0.086758 0.056117 8.000000
0.088417 0.086758 0.056117 8.000000
0.117890 0.086758 0.056117 8.000000
0.000000 0.115678 0.056117 4.000000
0.029472 0.115678 0.056117 8.000000
0.058945 0.115678 0.056117 8.000000
0.088417 0.115678 0.056117 8.000000
0.117890 0.115678 0.056117 8.000000
0.000000 0.000000 0.084175 2.000000
0.029472 0.000000 0.084175 4.000000
0.058945 0.000000 0.084175 4.000000
0.088417 0.000000 0.084175 4.000000
0.117890 0.000000 0.084175 4.000000
0.000000 0.028919 0.084175 4.000000
0.029472 0.028919 0.084175 8.000000
0.058945 0.028919 0.084175 8.000000
0.088417 0.028919 0.084175 8.000000
0.117890 0.028919 0.084175 8.000000
0.000000 0.057839 0.084175 4.000000
0.029472 0.057839 0.084175 8.000000
0.058945 0.057839 0.084175 8.000000
0.088417 0.057839 0.084175 8.000000
0.117890 0.057839 0.084175 8.000000
0.000000 0.086758 0.084175 4.000000
0.029472 0.086758 0.084175 8.000000
0.058945 0.086758 0.084175 8.000000
0.088417 0.086758 0.084175 8.000000
0.117890 0.086758 0.084175 8.000000
0.000000 0.115678 0.084175 4.000000
0.029472 0.115678 0.084175 8.000000
0.058945 0.115678 0.084175 8.000000
0.088417 0.115678 0.084175 8.000000
0.117890 0.115678 0.084175 8.000000
0.000000 0.000000 0.112233 2.000000
0.029472 0.000000 0.112233 4.000000
0.058945 0.000000 0.112233 4.000000
0.088417 0.000000 0.112233 4.000000
0.117890 0.000000 0.112233 4.000000
0.000000 0.028919 0.112233 4.000000
0.029472 0.028919 0.112233 8.000000
0.058945 0.028919 0.112233 8.000000
0.088417 0.028919 0.112233 8.000000
0.117890 0.028919 0.112233 8.000000
0.000000 0.057839 0.112233 4.000000
0.029472 0.057839 0.112233 8.000000
0.058945 0.057839 0.112233 8.000000
0.088417 0.057839 0.112233 8.000000
0.117890 0.057839 0.112233 8.000000
0.000000 0.086758 0.112233 4.000000
0.029472 0.086758 0.112233 8.000000
0.058945 0.086758 0.112233 8.000000
0.088417 0.086758 0.112233 8.000000
0.117890 0.086758 0.112233 8.000000
0.000000 0.115678 0.112233 4.000000
0.029472 0.115678 0.112233 8.000000
0.058945 0.115678 0.112233 8.000000
0.088417 0.115678 0.112233 8.000000
0.117890 0.115678 0.112233 8.000000
TETIRR: Found 2149 inequivalent tetrahedra from 4374
Subroutine IBZKPT_HF returns following result:
==============================================
Found 729 k-points in 1st BZ
the following 729 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.00137174 1 t-inv F
0.111111 0.000000 0.000000 0.00137174 2 t-inv F
0.222222 0.000000 0.000000 0.00137174 3 t-inv F
0.333333 0.000000 0.000000 0.00137174 4 t-inv F
0.444444 0.000000 0.000000 0.00137174 5 t-inv F
0.000000 0.111111 0.000000 0.00137174 6 t-inv F
0.111111 0.111111 0.000000 0.00137174 7 t-inv F
0.222222 0.111111 0.000000 0.00137174 8 t-inv F
0.333333 0.111111 0.000000 0.00137174 9 t-inv F
0.444444 0.111111 0.000000 0.00137174 10 t-inv F
0.000000 0.222222 0.000000 0.00137174 11 t-inv F
0.111111 0.222222 0.000000 0.00137174 12 t-inv F
0.222222 0.222222 0.000000 0.00137174 13 t-inv F
0.333333 0.222222 0.000000 0.00137174 14 t-inv F
0.444444 0.222222 0.000000 0.00137174 15 t-inv F
0.000000 0.333333 0.000000 0.00137174 16 t-inv F
0.111111 0.333333 0.000000 0.00137174 17 t-inv F
0.222222 0.333333 0.000000 0.00137174 18 t-inv F
0.333333 0.333333 0.000000 0.00137174 19 t-inv F
0.444444 0.333333 0.000000 0.00137174 20 t-inv F
0.000000 0.444444 0.000000 0.00137174 21 t-inv F
0.111111 0.444444 0.000000 0.00137174 22 t-inv F
0.222222 0.444444 0.000000 0.00137174 23 t-inv F
0.333333 0.444444 0.000000 0.00137174 24 t-inv F
0.444444 0.444444 0.000000 0.00137174 25 t-inv F
0.000000 0.000000 0.111111 0.00137174 26 t-inv F
0.111111 0.000000 0.111111 0.00137174 27 t-inv F
0.222222 0.000000 0.111111 0.00137174 28 t-inv F
0.333333 0.000000 0.111111 0.00137174 29 t-inv F
0.444444 0.000000 0.111111 0.00137174 30 t-inv F
0.000000 0.111111 0.111111 0.00137174 31 t-inv F
0.111111 0.111111 0.111111 0.00137174 32 t-inv F
0.222222 0.111111 0.111111 0.00137174 33 t-inv F
0.333333 0.111111 0.111111 0.00137174 34 t-inv F
0.444444 0.111111 0.111111 0.00137174 35 t-inv F
0.000000 0.222222 0.111111 0.00137174 36 t-inv F
0.111111 0.222222 0.111111 0.00137174 37 t-inv F
0.222222 0.222222 0.111111 0.00137174 38 t-inv F
0.333333 0.222222 0.111111 0.00137174 39 t-inv F
0.444444 0.222222 0.111111 0.00137174 40 t-inv F
0.000000 0.333333 0.111111 0.00137174 41 t-inv F
0.111111 0.333333 0.111111 0.00137174 42 t-inv F
0.222222 0.333333 0.111111 0.00137174 43 t-inv F
0.333333 0.333333 0.111111 0.00137174 44 t-inv F
0.444444 0.333333 0.111111 0.00137174 45 t-inv F
0.000000 0.444444 0.111111 0.00137174 46 t-inv F
0.111111 0.444444 0.111111 0.00137174 47 t-inv F
0.222222 0.444444 0.111111 0.00137174 48 t-inv F
0.333333 0.444444 0.111111 0.00137174 49 t-inv F
0.444444 0.444444 0.111111 0.00137174 50 t-inv F
0.000000 0.000000 0.222222 0.00137174 51 t-inv F
0.111111 0.000000 0.222222 0.00137174 52 t-inv F
0.222222 0.000000 0.222222 0.00137174 53 t-inv F
0.333333 0.000000 0.222222 0.00137174 54 t-inv F
0.444444 0.000000 0.222222 0.00137174 55 t-inv F
0.000000 0.111111 0.222222 0.00137174 56 t-inv F
0.111111 0.111111 0.222222 0.00137174 57 t-inv F
0.222222 0.111111 0.222222 0.00137174 58 t-inv F
0.333333 0.111111 0.222222 0.00137174 59 t-inv F
0.444444 0.111111 0.222222 0.00137174 60 t-inv F
0.000000 0.222222 0.222222 0.00137174 61 t-inv F
0.111111 0.222222 0.222222 0.00137174 62 t-inv F
0.222222 0.222222 0.222222 0.00137174 63 t-inv F
0.333333 0.222222 0.222222 0.00137174 64 t-inv F
0.444444 0.222222 0.222222 0.00137174 65 t-inv F
0.000000 0.333333 0.222222 0.00137174 66 t-inv F
0.111111 0.333333 0.222222 0.00137174 67 t-inv F
0.222222 0.333333 0.222222 0.00137174 68 t-inv F
0.333333 0.333333 0.222222 0.00137174 69 t-inv F
0.444444 0.333333 0.222222 0.00137174 70 t-inv F
0.000000 0.444444 0.222222 0.00137174 71 t-inv F
0.111111 0.444444 0.222222 0.00137174 72 t-inv F
0.222222 0.444444 0.222222 0.00137174 73 t-inv F
0.333333 0.444444 0.222222 0.00137174 74 t-inv F
0.444444 0.444444 0.222222 0.00137174 75 t-inv F
0.000000 0.000000 0.333333 0.00137174 76 t-inv F
0.111111 0.000000 0.333333 0.00137174 77 t-inv F
0.222222 0.000000 0.333333 0.00137174 78 t-inv F
0.333333 0.000000 0.333333 0.00137174 79 t-inv F
0.444444 0.000000 0.333333 0.00137174 80 t-inv F
0.000000 0.111111 0.333333 0.00137174 81 t-inv F
0.111111 0.111111 0.333333 0.00137174 82 t-inv F
0.222222 0.111111 0.333333 0.00137174 83 t-inv F
0.333333 0.111111 0.333333 0.00137174 84 t-inv F
0.444444 0.111111 0.333333 0.00137174 85 t-inv F
0.000000 0.222222 0.333333 0.00137174 86 t-inv F
0.111111 0.222222 0.333333 0.00137174 87 t-inv F
0.222222 0.222222 0.333333 0.00137174 88 t-inv F
0.333333 0.222222 0.333333 0.00137174 89 t-inv F
0.444444 0.222222 0.333333 0.00137174 90 t-inv F
0.000000 0.333333 0.333333 0.00137174 91 t-inv F
0.111111 0.333333 0.333333 0.00137174 92 t-inv F
0.222222 0.333333 0.333333 0.00137174 93 t-inv F
0.333333 0.333333 0.333333 0.00137174 94 t-inv F
0.444444 0.333333 0.333333 0.00137174 95 t-inv F
0.000000 0.444444 0.333333 0.00137174 96 t-inv F
0.111111 0.444444 0.333333 0.00137174 97 t-inv F
0.222222 0.444444 0.333333 0.00137174 98 t-inv F
0.333333 0.444444 0.333333 0.00137174 99 t-inv F
0.444444 0.444444 0.333333 0.00137174 100 t-inv F
0.000000 0.000000 0.444444 0.00137174 101 t-inv F
0.111111 0.000000 0.444444 0.00137174 102 t-inv F
0.222222 0.000000 0.444444 0.00137174 103 t-inv F
0.333333 0.000000 0.444444 0.00137174 104 t-inv F
0.444444 0.000000 0.444444 0.00137174 105 t-inv F
0.000000 0.111111 0.444444 0.00137174 106 t-inv F
0.111111 0.111111 0.444444 0.00137174 107 t-inv F
0.222222 0.111111 0.444444 0.00137174 108 t-inv F
0.333333 0.111111 0.444444 0.00137174 109 t-inv F
0.444444 0.111111 0.444444 0.00137174 110 t-inv F
0.000000 0.222222 0.444444 0.00137174 111 t-inv F
0.111111 0.222222 0.444444 0.00137174 112 t-inv F
0.222222 0.222222 0.444444 0.00137174 113 t-inv F
0.333333 0.222222 0.444444 0.00137174 114 t-inv F
0.444444 0.222222 0.444444 0.00137174 115 t-inv F
0.000000 0.333333 0.444444 0.00137174 116 t-inv F
0.111111 0.333333 0.444444 0.00137174 117 t-inv F
0.222222 0.333333 0.444444 0.00137174 118 t-inv F
0.333333 0.333333 0.444444 0.00137174 119 t-inv F
0.444444 0.333333 0.444444 0.00137174 120 t-inv F
0.000000 0.444444 0.444444 0.00137174 121 t-inv F
0.111111 0.444444 0.444444 0.00137174 122 t-inv F
0.222222 0.444444 0.444444 0.00137174 123 t-inv F
0.333333 0.444444 0.444444 0.00137174 124 t-inv F
0.444444 0.444444 0.444444 0.00137174 125 t-inv F
-0.111111 -0.000000 -0.000000 0.00137174 2 t-inv F
-0.222222 -0.000000 -0.000000 0.00137174 3 t-inv F
-0.333333 -0.000000 -0.000000 0.00137174 4 t-inv F
-0.444444 -0.000000 -0.000000 0.00137174 5 t-inv F
-0.000000 -0.111111 -0.000000 0.00137174 6 t-inv F
-0.111111 -0.111111 -0.000000 0.00137174 7 t-inv F
-0.111111 0.111111 -0.000000 0.00137174 7 t-inv F
0.111111 -0.111111 0.000000 0.00137174 7 t-inv F
-0.222222 -0.111111 -0.000000 0.00137174 8 t-inv F
-0.222222 0.111111 -0.000000 0.00137174 8 t-inv F
0.222222 -0.111111 0.000000 0.00137174 8 t-inv F
-0.333333 -0.111111 -0.000000 0.00137174 9 t-inv F
-0.333333 0.111111 -0.000000 0.00137174 9 t-inv F
0.333333 -0.111111 0.000000 0.00137174 9 t-inv F
-0.444444 -0.111111 -0.000000 0.00137174 10 t-inv F
-0.444444 0.111111 -0.000000 0.00137174 10 t-inv F
0.444444 -0.111111 0.000000 0.00137174 10 t-inv F
-0.000000 -0.222222 -0.000000 0.00137174 11 t-inv F
-0.111111 -0.222222 -0.000000 0.00137174 12 t-inv F
-0.111111 0.222222 -0.000000 0.00137174 12 t-inv F
0.111111 -0.222222 0.000000 0.00137174 12 t-inv F
-0.222222 -0.222222 -0.000000 0.00137174 13 t-inv F
-0.222222 0.222222 -0.000000 0.00137174 13 t-inv F
0.222222 -0.222222 0.000000 0.00137174 13 t-inv F
-0.333333 -0.222222 -0.000000 0.00137174 14 t-inv F
-0.333333 0.222222 -0.000000 0.00137174 14 t-inv F
0.333333 -0.222222 0.000000 0.00137174 14 t-inv F
-0.444444 -0.222222 -0.000000 0.00137174 15 t-inv F
-0.444444 0.222222 -0.000000 0.00137174 15 t-inv F
0.444444 -0.222222 0.000000 0.00137174 15 t-inv F
-0.000000 -0.333333 -0.000000 0.00137174 16 t-inv F
-0.111111 -0.333333 -0.000000 0.00137174 17 t-inv F
-0.111111 0.333333 -0.000000 0.00137174 17 t-inv F
0.111111 -0.333333 0.000000 0.00137174 17 t-inv F
-0.222222 -0.333333 -0.000000 0.00137174 18 t-inv F
-0.222222 0.333333 -0.000000 0.00137174 18 t-inv F
0.222222 -0.333333 0.000000 0.00137174 18 t-inv F
-0.333333 -0.333333 -0.000000 0.00137174 19 t-inv F
-0.333333 0.333333 -0.000000 0.00137174 19 t-inv F
0.333333 -0.333333 0.000000 0.00137174 19 t-inv F
-0.444444 -0.333333 -0.000000 0.00137174 20 t-inv F
-0.444444 0.333333 -0.000000 0.00137174 20 t-inv F
0.444444 -0.333333 0.000000 0.00137174 20 t-inv F
-0.000000 -0.444444 -0.000000 0.00137174 21 t-inv F
-0.111111 -0.444444 -0.000000 0.00137174 22 t-inv F
-0.111111 0.444444 -0.000000 0.00137174 22 t-inv F
0.111111 -0.444444 0.000000 0.00137174 22 t-inv F
-0.222222 -0.444444 -0.000000 0.00137174 23 t-inv F
-0.222222 0.444444 -0.000000 0.00137174 23 t-inv F
0.222222 -0.444444 0.000000 0.00137174 23 t-inv F
-0.333333 -0.444444 -0.000000 0.00137174 24 t-inv F
-0.333333 0.444444 -0.000000 0.00137174 24 t-inv F
0.333333 -0.444444 0.000000 0.00137174 24 t-inv F
-0.444444 -0.444444 -0.000000 0.00137174 25 t-inv F
-0.444444 0.444444 -0.000000 0.00137174 25 t-inv F
0.444444 -0.444444 0.000000 0.00137174 25 t-inv F
-0.000000 -0.000000 -0.111111 0.00137174 26 t-inv F
-0.111111 -0.000000 -0.111111 0.00137174 27 t-inv F
-0.111111 -0.000000 0.111111 0.00137174 27 t-inv F
0.111111 0.000000 -0.111111 0.00137174 27 t-inv F
-0.222222 -0.000000 -0.111111 0.00137174 28 t-inv F
-0.222222 -0.000000 0.111111 0.00137174 28 t-inv F
0.222222 0.000000 -0.111111 0.00137174 28 t-inv F
-0.333333 -0.000000 -0.111111 0.00137174 29 t-inv F
-0.333333 -0.000000 0.111111 0.00137174 29 t-inv F
0.333333 0.000000 -0.111111 0.00137174 29 t-inv F
-0.444444 -0.000000 -0.111111 0.00137174 30 t-inv F
-0.444444 -0.000000 0.111111 0.00137174 30 t-inv F
0.444444 0.000000 -0.111111 0.00137174 30 t-inv F
-0.000000 -0.111111 -0.111111 0.00137174 31 t-inv F
-0.000000 -0.111111 0.111111 0.00137174 31 t-inv F
0.000000 0.111111 -0.111111 0.00137174 31 t-inv F
-0.111111 -0.111111 -0.111111 0.00137174 32 t-inv F
-0.111111 -0.111111 0.111111 0.00137174 32 t-inv F
0.111111 0.111111 -0.111111 0.00137174 32 t-inv F
-0.111111 0.111111 -0.111111 0.00137174 32 t-inv F
0.111111 -0.111111 0.111111 0.00137174 32 t-inv F
0.111111 -0.111111 -0.111111 0.00137174 32 t-inv F
-0.111111 0.111111 0.111111 0.00137174 32 t-inv F
-0.222222 -0.111111 -0.111111 0.00137174 33 t-inv F
-0.222222 -0.111111 0.111111 0.00137174 33 t-inv F
0.222222 0.111111 -0.111111 0.00137174 33 t-inv F
-0.222222 0.111111 -0.111111 0.00137174 33 t-inv F
0.222222 -0.111111 0.111111 0.00137174 33 t-inv F
0.222222 -0.111111 -0.111111 0.00137174 33 t-inv F
-0.222222 0.111111 0.111111 0.00137174 33 t-inv F
-0.333333 -0.111111 -0.111111 0.00137174 34 t-inv F
-0.333333 -0.111111 0.111111 0.00137174 34 t-inv F
0.333333 0.111111 -0.111111 0.00137174 34 t-inv F
-0.333333 0.111111 -0.111111 0.00137174 34 t-inv F
0.333333 -0.111111 0.111111 0.00137174 34 t-inv F
0.333333 -0.111111 -0.111111 0.00137174 34 t-inv F
-0.333333 0.111111 0.111111 0.00137174 34 t-inv F
-0.444444 -0.111111 -0.111111 0.00137174 35 t-inv F
-0.444444 -0.111111 0.111111 0.00137174 35 t-inv F
0.444444 0.111111 -0.111111 0.00137174 35 t-inv F
-0.444444 0.111111 -0.111111 0.00137174 35 t-inv F
0.444444 -0.111111 0.111111 0.00137174 35 t-inv F
0.444444 -0.111111 -0.111111 0.00137174 35 t-inv F
-0.444444 0.111111 0.111111 0.00137174 35 t-inv F
-0.000000 -0.222222 -0.111111 0.00137174 36 t-inv F
-0.000000 -0.222222 0.111111 0.00137174 36 t-inv F
0.000000 0.222222 -0.111111 0.00137174 36 t-inv F
-0.111111 -0.222222 -0.111111 0.00137174 37 t-inv F
-0.111111 -0.222222 0.111111 0.00137174 37 t-inv F
0.111111 0.222222 -0.111111 0.00137174 37 t-inv F
-0.111111 0.222222 -0.111111 0.00137174 37 t-inv F
0.111111 -0.222222 0.111111 0.00137174 37 t-inv F
0.111111 -0.222222 -0.111111 0.00137174 37 t-inv F
-0.111111 0.222222 0.111111 0.00137174 37 t-inv F
-0.222222 -0.222222 -0.111111 0.00137174 38 t-inv F
-0.222222 -0.222222 0.111111 0.00137174 38 t-inv F
0.222222 0.222222 -0.111111 0.00137174 38 t-inv F
-0.222222 0.222222 -0.111111 0.00137174 38 t-inv F
0.222222 -0.222222 0.111111 0.00137174 38 t-inv F
0.222222 -0.222222 -0.111111 0.00137174 38 t-inv F
-0.222222 0.222222 0.111111 0.00137174 38 t-inv F
-0.333333 -0.222222 -0.111111 0.00137174 39 t-inv F
-0.333333 -0.222222 0.111111 0.00137174 39 t-inv F
0.333333 0.222222 -0.111111 0.00137174 39 t-inv F
-0.333333 0.222222 -0.111111 0.00137174 39 t-inv F
0.333333 -0.222222 0.111111 0.00137174 39 t-inv F
0.333333 -0.222222 -0.111111 0.00137174 39 t-inv F
-0.333333 0.222222 0.111111 0.00137174 39 t-inv F
-0.444444 -0.222222 -0.111111 0.00137174 40 t-inv F
-0.444444 -0.222222 0.111111 0.00137174 40 t-inv F
0.444444 0.222222 -0.111111 0.00137174 40 t-inv F
-0.444444 0.222222 -0.111111 0.00137174 40 t-inv F
0.444444 -0.222222 0.111111 0.00137174 40 t-inv F
0.444444 -0.222222 -0.111111 0.00137174 40 t-inv F
-0.444444 0.222222 0.111111 0.00137174 40 t-inv F
-0.000000 -0.333333 -0.111111 0.00137174 41 t-inv F
-0.000000 -0.333333 0.111111 0.00137174 41 t-inv F
0.000000 0.333333 -0.111111 0.00137174 41 t-inv F
-0.111111 -0.333333 -0.111111 0.00137174 42 t-inv F
-0.111111 -0.333333 0.111111 0.00137174 42 t-inv F
0.111111 0.333333 -0.111111 0.00137174 42 t-inv F
-0.111111 0.333333 -0.111111 0.00137174 42 t-inv F
0.111111 -0.333333 0.111111 0.00137174 42 t-inv F
0.111111 -0.333333 -0.111111 0.00137174 42 t-inv F
-0.111111 0.333333 0.111111 0.00137174 42 t-inv F
-0.222222 -0.333333 -0.111111 0.00137174 43 t-inv F
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0.222222 0.333333 -0.111111 0.00137174 43 t-inv F
-0.222222 0.333333 -0.111111 0.00137174 43 t-inv F
0.222222 -0.333333 0.111111 0.00137174 43 t-inv F
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0.333333 0.333333 -0.111111 0.00137174 44 t-inv F
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0.333333 -0.333333 0.111111 0.00137174 44 t-inv F
0.333333 -0.333333 -0.111111 0.00137174 44 t-inv F
-0.333333 0.333333 0.111111 0.00137174 44 t-inv F
-0.444444 -0.333333 -0.111111 0.00137174 45 t-inv F
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0.444444 0.333333 -0.111111 0.00137174 45 t-inv F
-0.444444 0.333333 -0.111111 0.00137174 45 t-inv F
0.444444 -0.333333 0.111111 0.00137174 45 t-inv F
0.444444 -0.333333 -0.111111 0.00137174 45 t-inv F
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-0.000000 -0.444444 -0.111111 0.00137174 46 t-inv F
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0.000000 0.444444 -0.111111 0.00137174 46 t-inv F
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0.111111 0.444444 -0.111111 0.00137174 47 t-inv F
-0.111111 0.444444 -0.111111 0.00137174 47 t-inv F
0.111111 -0.444444 0.111111 0.00137174 47 t-inv F
0.111111 -0.444444 -0.111111 0.00137174 47 t-inv F
-0.111111 0.444444 0.111111 0.00137174 47 t-inv F
-0.222222 -0.444444 -0.111111 0.00137174 48 t-inv F
-0.222222 -0.444444 0.111111 0.00137174 48 t-inv F
0.222222 0.444444 -0.111111 0.00137174 48 t-inv F
-0.222222 0.444444 -0.111111 0.00137174 48 t-inv F
0.222222 -0.444444 0.111111 0.00137174 48 t-inv F
0.222222 -0.444444 -0.111111 0.00137174 48 t-inv F
-0.222222 0.444444 0.111111 0.00137174 48 t-inv F
-0.333333 -0.444444 -0.111111 0.00137174 49 t-inv F
-0.333333 -0.444444 0.111111 0.00137174 49 t-inv F
0.333333 0.444444 -0.111111 0.00137174 49 t-inv F
-0.333333 0.444444 -0.111111 0.00137174 49 t-inv F
0.333333 -0.444444 0.111111 0.00137174 49 t-inv F
0.333333 -0.444444 -0.111111 0.00137174 49 t-inv F
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-0.444444 -0.444444 -0.111111 0.00137174 50 t-inv F
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0.444444 0.444444 -0.111111 0.00137174 50 t-inv F
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0.444444 -0.444444 0.111111 0.00137174 50 t-inv F
0.444444 -0.444444 -0.111111 0.00137174 50 t-inv F
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0.444444 0.111111 -0.444444 0.00137174 110 t-inv F
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0.444444 -0.111111 0.444444 0.00137174 110 t-inv F
0.444444 -0.111111 -0.444444 0.00137174 110 t-inv F
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0.111111 0.222222 -0.444444 0.00137174 112 t-inv F
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0.111111 -0.222222 0.444444 0.00137174 112 t-inv F
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0.222222 -0.222222 0.444444 0.00137174 113 t-inv F
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-0.222222 0.222222 0.444444 0.00137174 113 t-inv F
-0.333333 -0.222222 -0.444444 0.00137174 114 t-inv F
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0.333333 0.222222 -0.444444 0.00137174 114 t-inv F
-0.333333 0.222222 -0.444444 0.00137174 114 t-inv F
0.333333 -0.222222 0.444444 0.00137174 114 t-inv F
0.333333 -0.222222 -0.444444 0.00137174 114 t-inv F
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-0.444444 0.222222 -0.444444 0.00137174 115 t-inv F
0.444444 -0.222222 0.444444 0.00137174 115 t-inv F
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-0.111111 -0.333333 -0.444444 0.00137174 117 t-inv F
-0.111111 -0.333333 0.444444 0.00137174 117 t-inv F
0.111111 0.333333 -0.444444 0.00137174 117 t-inv F
-0.111111 0.333333 -0.444444 0.00137174 117 t-inv F
0.111111 -0.333333 0.444444 0.00137174 117 t-inv F
0.111111 -0.333333 -0.444444 0.00137174 117 t-inv F
-0.111111 0.333333 0.444444 0.00137174 117 t-inv F
-0.222222 -0.333333 -0.444444 0.00137174 118 t-inv F
-0.222222 -0.333333 0.444444 0.00137174 118 t-inv F
0.222222 0.333333 -0.444444 0.00137174 118 t-inv F
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0.222222 -0.333333 0.444444 0.00137174 118 t-inv F
0.222222 -0.333333 -0.444444 0.00137174 118 t-inv F
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-0.444444 -0.333333 0.444444 0.00137174 120 t-inv F
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-0.444444 0.333333 -0.444444 0.00137174 120 t-inv F
0.444444 -0.333333 0.444444 0.00137174 120 t-inv F
0.444444 -0.333333 -0.444444 0.00137174 120 t-inv F
-0.444444 0.333333 0.444444 0.00137174 120 t-inv F
-0.000000 -0.444444 -0.444444 0.00137174 121 t-inv F
-0.000000 -0.444444 0.444444 0.00137174 121 t-inv F
0.000000 0.444444 -0.444444 0.00137174 121 t-inv F
-0.111111 -0.444444 -0.444444 0.00137174 122 t-inv F
-0.111111 -0.444444 0.444444 0.00137174 122 t-inv F
0.111111 0.444444 -0.444444 0.00137174 122 t-inv F
-0.111111 0.444444 -0.444444 0.00137174 122 t-inv F
0.111111 -0.444444 0.444444 0.00137174 122 t-inv F
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-0.222222 -0.444444 -0.444444 0.00137174 123 t-inv F
-0.222222 -0.444444 0.444444 0.00137174 123 t-inv F
0.222222 0.444444 -0.444444 0.00137174 123 t-inv F
-0.222222 0.444444 -0.444444 0.00137174 123 t-inv F
0.222222 -0.444444 0.444444 0.00137174 123 t-inv F
0.222222 -0.444444 -0.444444 0.00137174 123 t-inv F
-0.222222 0.444444 0.444444 0.00137174 123 t-inv F
-0.333333 -0.444444 -0.444444 0.00137174 124 t-inv F
-0.333333 -0.444444 0.444444 0.00137174 124 t-inv F
0.333333 0.444444 -0.444444 0.00137174 124 t-inv F
-0.333333 0.444444 -0.444444 0.00137174 124 t-inv F
0.333333 -0.444444 0.444444 0.00137174 124 t-inv F
0.333333 -0.444444 -0.444444 0.00137174 124 t-inv F
-0.333333 0.444444 0.444444 0.00137174 124 t-inv F
-0.444444 -0.444444 -0.444444 0.00137174 125 t-inv F
-0.444444 -0.444444 0.444444 0.00137174 125 t-inv F
0.444444 0.444444 -0.444444 0.00137174 125 t-inv F
-0.444444 0.444444 -0.444444 0.00137174 125 t-inv F
0.444444 -0.444444 0.444444 0.00137174 125 t-inv F
0.444444 -0.444444 -0.444444 0.00137174 125 t-inv F
-0.444444 0.444444 0.444444 0.00137174 125 t-inv F
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 125 k-points in BZ NKDIM = 125 number of bands NBANDS= 32
number of dos NEDOS = 301 number of ions NIONS = 5
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 7200
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 7811
dimension x,y,z NGX = 18 NGY = 20 NGZ = 20
dimension x,y,z NGXF= 36 NGYF= 40 NGZF= 40
support grid NGXF= 36 NGYF= 40 NGZF= 40
ions per type = 1 1 3
NGX,Y,Z is equivalent to a cutoff of 7.94, 8.65, 8.40 a.u.
NGXF,Y,Z is equivalent to a cutoff of 15.87, 17.31, 16.79 a.u.
SYSTEM = SrVO3
POSCAR = SrVO3
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = normal 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
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 6.15 6.27 6.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-07 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 = 4 max onsite mixed and CHGCAR
VOSKOWN= 0 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = 0.1E-06 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 = 2 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= -0.325E-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 = 87.62 50.94 16.00
Ionic Valenz
ZVAL = 10.00 5.00 6.00
Atomic Wigner-Seitz radii
RWIGS = -1.00 -1.00 -1.00
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 33.0000 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 = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.78E-10 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.47 77.42
Fermi-wavevector in a.u.,A,eV,Ry = 1.361585 2.573023 25.224031 1.853914
Thomas-Fermi vector in A = 2.488148
Write flags
LWAVE = T write WAVECAR
LDOWNSAMPLE = F k-point downsampling of 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 = 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
--------------------------------------------------------------------------------------------------------
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 15
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)
Fermi weights with tetrahedron method with Bloechl corrections
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 57.36
direct lattice vectors reciprocal lattice vectors
3.770000000 0.000000000 0.000000000 0.265251989 0.000000000 0.000000000
0.000000000 3.842090000 0.000000000 0.000000000 0.260275007 0.000000000
0.000000000 0.000000000 3.960000000 0.000000000 0.000000000 0.252525253
length of vectors
3.770000000 3.842090000 3.960000000 0.265251989 0.260275007 0.252525253
old parameters found on file WAVECAR:
energy-cutoff : 400.00
volume of cell : 57.36
direct lattice vectors reciprocal lattice vectors
3.770000000 0.000000000 0.000000000 0.265251989 0.000000000 0.000000000
0.000000000 3.842090000 0.000000000 0.000000000 0.260275007 0.000000000
0.000000000 0.000000000 3.960000000 0.000000000 0.000000000 0.252525253
length of vectors
k-points in units of 2pi/SCALE and weight: Automatic Mesh
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0.11788977 0.02891945 0.08417508 0.011
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0.11788977 0.11567778 0.08417508 0.011
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0.08841733 0.11567778 0.11223345 0.011
0.11788977 0.11567778 0.11223345 0.011
k-points in reciprocal lattice and weights: Automatic Mesh
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0.22222222 0.11111111 0.00000000 0.005
0.33333333 0.11111111 0.00000000 0.005
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0.22222222 0.22222222 0.00000000 0.005
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0.22222222 0.33333333 0.00000000 0.005
0.33333333 0.33333333 0.00000000 0.005
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0.00000000 0.00000000 0.11111111 0.003
0.11111111 0.00000000 0.11111111 0.005
0.22222222 0.00000000 0.11111111 0.005
0.33333333 0.00000000 0.11111111 0.005
0.44444444 0.00000000 0.11111111 0.005
0.00000000 0.11111111 0.11111111 0.005
0.11111111 0.11111111 0.11111111 0.011
0.22222222 0.11111111 0.11111111 0.011
0.33333333 0.11111111 0.11111111 0.011
0.44444444 0.11111111 0.11111111 0.011
0.00000000 0.22222222 0.11111111 0.005
0.11111111 0.22222222 0.11111111 0.011
0.22222222 0.22222222 0.11111111 0.011
0.33333333 0.22222222 0.11111111 0.011
0.44444444 0.22222222 0.11111111 0.011
0.00000000 0.33333333 0.11111111 0.005
0.11111111 0.33333333 0.11111111 0.011
0.22222222 0.33333333 0.11111111 0.011
0.33333333 0.33333333 0.11111111 0.011
0.44444444 0.33333333 0.11111111 0.011
0.00000000 0.44444444 0.11111111 0.005
0.11111111 0.44444444 0.11111111 0.011
0.22222222 0.44444444 0.11111111 0.011
0.33333333 0.44444444 0.11111111 0.011
0.44444444 0.44444444 0.11111111 0.011
0.00000000 0.00000000 0.22222222 0.003
0.11111111 0.00000000 0.22222222 0.005
0.22222222 0.00000000 0.22222222 0.005
0.33333333 0.00000000 0.22222222 0.005
0.44444444 0.00000000 0.22222222 0.005
0.00000000 0.11111111 0.22222222 0.005
0.11111111 0.11111111 0.22222222 0.011
0.22222222 0.11111111 0.22222222 0.011
0.33333333 0.11111111 0.22222222 0.011
0.44444444 0.11111111 0.22222222 0.011
0.00000000 0.22222222 0.22222222 0.005
0.11111111 0.22222222 0.22222222 0.011
0.22222222 0.22222222 0.22222222 0.011
0.33333333 0.22222222 0.22222222 0.011
0.44444444 0.22222222 0.22222222 0.011
0.00000000 0.33333333 0.22222222 0.005
0.11111111 0.33333333 0.22222222 0.011
0.22222222 0.33333333 0.22222222 0.011
0.33333333 0.33333333 0.22222222 0.011
0.44444444 0.33333333 0.22222222 0.011
0.00000000 0.44444444 0.22222222 0.005
0.11111111 0.44444444 0.22222222 0.011
0.22222222 0.44444444 0.22222222 0.011
0.33333333 0.44444444 0.22222222 0.011
0.44444444 0.44444444 0.22222222 0.011
0.00000000 0.00000000 0.33333333 0.003
0.11111111 0.00000000 0.33333333 0.005
0.22222222 0.00000000 0.33333333 0.005
0.33333333 0.00000000 0.33333333 0.005
0.44444444 0.00000000 0.33333333 0.005
0.00000000 0.11111111 0.33333333 0.005
0.11111111 0.11111111 0.33333333 0.011
0.22222222 0.11111111 0.33333333 0.011
0.33333333 0.11111111 0.33333333 0.011
0.44444444 0.11111111 0.33333333 0.011
0.00000000 0.22222222 0.33333333 0.005
0.11111111 0.22222222 0.33333333 0.011
0.22222222 0.22222222 0.33333333 0.011
0.33333333 0.22222222 0.33333333 0.011
0.44444444 0.22222222 0.33333333 0.011
0.00000000 0.33333333 0.33333333 0.005
0.11111111 0.33333333 0.33333333 0.011
0.22222222 0.33333333 0.33333333 0.011
0.33333333 0.33333333 0.33333333 0.011
0.44444444 0.33333333 0.33333333 0.011
0.00000000 0.44444444 0.33333333 0.005
0.11111111 0.44444444 0.33333333 0.011
0.22222222 0.44444444 0.33333333 0.011
0.33333333 0.44444444 0.33333333 0.011
0.44444444 0.44444444 0.33333333 0.011
0.00000000 0.00000000 0.44444444 0.003
0.11111111 0.00000000 0.44444444 0.005
0.22222222 0.00000000 0.44444444 0.005
0.33333333 0.00000000 0.44444444 0.005
0.44444444 0.00000000 0.44444444 0.005
0.00000000 0.11111111 0.44444444 0.005
0.11111111 0.11111111 0.44444444 0.011
0.22222222 0.11111111 0.44444444 0.011
0.33333333 0.11111111 0.44444444 0.011
0.44444444 0.11111111 0.44444444 0.011
0.00000000 0.22222222 0.44444444 0.005
0.11111111 0.22222222 0.44444444 0.011
0.22222222 0.22222222 0.44444444 0.011
0.33333333 0.22222222 0.44444444 0.011
0.44444444 0.22222222 0.44444444 0.011
0.00000000 0.33333333 0.44444444 0.005
0.11111111 0.33333333 0.44444444 0.011
0.22222222 0.33333333 0.44444444 0.011
0.33333333 0.33333333 0.44444444 0.011
0.44444444 0.33333333 0.44444444 0.011
0.00000000 0.44444444 0.44444444 0.005
0.11111111 0.44444444 0.44444444 0.011
0.22222222 0.44444444 0.44444444 0.011
0.33333333 0.44444444 0.44444444 0.011
0.44444444 0.44444444 0.44444444 0.011
position of ions in fractional coordinates (direct lattice)
0.00000000 0.00000000 0.00000000
0.50000000 0.50000000 0.50000000
0.50000000 0.50000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.00000000 0.50000000
position of ions in cartesian coordinates (Angst):
0.00000000 0.00000000 0.00000000
1.88500000 1.92104500 1.98000000
1.88500000 1.92104500 0.00000000
0.00000000 1.92104500 1.98000000
1.88500000 0.00000000 1.98000000
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 1037
k-point 2 : 0.1111 0.0000 0.0000 plane waves: 1027
k-point 3 : 0.2222 0.0000 0.0000 plane waves: 1032
k-point 4 : 0.3333 0.0000 0.0000 plane waves: 1048
k-point 5 : 0.4444 0.0000 0.0000 plane waves: 1040
k-point 6 : 0.0000 0.1111 0.0000 plane waves: 1033
k-point 7 : 0.1111 0.1111 0.0000 plane waves: 1036
k-point 8 : 0.2222 0.1111 0.0000 plane waves: 1049
k-point 9 : 0.3333 0.1111 0.0000 plane waves: 1057
k-point 10 : 0.4444 0.1111 0.0000 plane waves: 1047
k-point 11 : 0.0000 0.2222 0.0000 plane waves: 1037
k-point 12 : 0.1111 0.2222 0.0000 plane waves: 1044
k-point 13 : 0.2222 0.2222 0.0000 plane waves: 1047
k-point 14 : 0.3333 0.2222 0.0000 plane waves: 1052
k-point 15 : 0.4444 0.2222 0.0000 plane waves: 1042
k-point 16 : 0.0000 0.3333 0.0000 plane waves: 1044
k-point 17 : 0.1111 0.3333 0.0000 plane waves: 1040
k-point 18 : 0.2222 0.3333 0.0000 plane waves: 1049
k-point 19 : 0.3333 0.3333 0.0000 plane waves: 1043
k-point 20 : 0.4444 0.3333 0.0000 plane waves: 1046
k-point 21 : 0.0000 0.4444 0.0000 plane waves: 1044
k-point 22 : 0.1111 0.4444 0.0000 plane waves: 1040
k-point 23 : 0.2222 0.4444 0.0000 plane waves: 1047
k-point 24 : 0.3333 0.4444 0.0000 plane waves: 1047
k-point 25 : 0.4444 0.4444 0.0000 plane waves: 1052
k-point 26 : 0.0000 0.0000 0.1111 plane waves: 1037
k-point 27 : 0.1111 0.0000 0.1111 plane waves: 1034
k-point 28 : 0.2222 0.0000 0.1111 plane waves: 1037
k-point 29 : 0.3333 0.0000 0.1111 plane waves: 1041
k-point 30 : 0.4444 0.0000 0.1111 plane waves: 1046
k-point 31 : 0.0000 0.1111 0.1111 plane waves: 1036
k-point 32 : 0.1111 0.1111 0.1111 plane waves: 1031
k-point 33 : 0.2222 0.1111 0.1111 plane waves: 1045
k-point 34 : 0.3333 0.1111 0.1111 plane waves: 1051
k-point 35 : 0.4444 0.1111 0.1111 plane waves: 1050
k-point 36 : 0.0000 0.2222 0.1111 plane waves: 1036
k-point 37 : 0.1111 0.2222 0.1111 plane waves: 1037
k-point 38 : 0.2222 0.2222 0.1111 plane waves: 1043
k-point 39 : 0.3333 0.2222 0.1111 plane waves: 1048
k-point 40 : 0.4444 0.2222 0.1111 plane waves: 1050
k-point 41 : 0.0000 0.3333 0.1111 plane waves: 1045
k-point 42 : 0.1111 0.3333 0.1111 plane waves: 1042
k-point 43 : 0.2222 0.3333 0.1111 plane waves: 1046
k-point 44 : 0.3333 0.3333 0.1111 plane waves: 1051
k-point 45 : 0.4444 0.3333 0.1111 plane waves: 1050
k-point 46 : 0.0000 0.4444 0.1111 plane waves: 1047
k-point 47 : 0.1111 0.4444 0.1111 plane waves: 1046
k-point 48 : 0.2222 0.4444 0.1111 plane waves: 1046
k-point 49 : 0.3333 0.4444 0.1111 plane waves: 1047
k-point 50 : 0.4444 0.4444 0.1111 plane waves: 1051
k-point 51 : 0.0000 0.0000 0.2222 plane waves: 1045
k-point 52 : 0.1111 0.0000 0.2222 plane waves: 1041
k-point 53 : 0.2222 0.0000 0.2222 plane waves: 1041
k-point 54 : 0.3333 0.0000 0.2222 plane waves: 1044
k-point 55 : 0.4444 0.0000 0.2222 plane waves: 1055
k-point 56 : 0.0000 0.1111 0.2222 plane waves: 1039
k-point 57 : 0.1111 0.1111 0.2222 plane waves: 1039
k-point 58 : 0.2222 0.1111 0.2222 plane waves: 1041
k-point 59 : 0.3333 0.1111 0.2222 plane waves: 1043
k-point 60 : 0.4444 0.1111 0.2222 plane waves: 1048
k-point 61 : 0.0000 0.2222 0.2222 plane waves: 1036
k-point 62 : 0.1111 0.2222 0.2222 plane waves: 1036
k-point 63 : 0.2222 0.2222 0.2222 plane waves: 1037
k-point 64 : 0.3333 0.2222 0.2222 plane waves: 1044
k-point 65 : 0.4444 0.2222 0.2222 plane waves: 1044
k-point 66 : 0.0000 0.3333 0.2222 plane waves: 1040
k-point 67 : 0.1111 0.3333 0.2222 plane waves: 1041
k-point 68 : 0.2222 0.3333 0.2222 plane waves: 1040
k-point 69 : 0.3333 0.3333 0.2222 plane waves: 1044
k-point 70 : 0.4444 0.3333 0.2222 plane waves: 1046
k-point 71 : 0.0000 0.4444 0.2222 plane waves: 1048
k-point 72 : 0.1111 0.4444 0.2222 plane waves: 1047
k-point 73 : 0.2222 0.4444 0.2222 plane waves: 1044
k-point 74 : 0.3333 0.4444 0.2222 plane waves: 1042
k-point 75 : 0.4444 0.4444 0.2222 plane waves: 1047
k-point 76 : 0.0000 0.0000 0.3333 plane waves: 1041
k-point 77 : 0.1111 0.0000 0.3333 plane waves: 1047
k-point 78 : 0.2222 0.0000 0.3333 plane waves: 1042
k-point 79 : 0.3333 0.0000 0.3333 plane waves: 1047
k-point 80 : 0.4444 0.0000 0.3333 plane waves: 1053
k-point 81 : 0.0000 0.1111 0.3333 plane waves: 1045
k-point 82 : 0.1111 0.1111 0.3333 plane waves: 1040
k-point 83 : 0.2222 0.1111 0.3333 plane waves: 1043
k-point 84 : 0.3333 0.1111 0.3333 plane waves: 1040
k-point 85 : 0.4444 0.1111 0.3333 plane waves: 1046
k-point 86 : 0.0000 0.2222 0.3333 plane waves: 1040
k-point 87 : 0.1111 0.2222 0.3333 plane waves: 1046
k-point 88 : 0.2222 0.2222 0.3333 plane waves: 1041
k-point 89 : 0.3333 0.2222 0.3333 plane waves: 1039
k-point 90 : 0.4444 0.2222 0.3333 plane waves: 1039
k-point 91 : 0.0000 0.3333 0.3333 plane waves: 1039
k-point 92 : 0.1111 0.3333 0.3333 plane waves: 1038
k-point 93 : 0.2222 0.3333 0.3333 plane waves: 1039
k-point 94 : 0.3333 0.3333 0.3333 plane waves: 1037
k-point 95 : 0.4444 0.3333 0.3333 plane waves: 1041
k-point 96 : 0.0000 0.4444 0.3333 plane waves: 1039
k-point 97 : 0.1111 0.4444 0.3333 plane waves: 1039
k-point 98 : 0.2222 0.4444 0.3333 plane waves: 1037
k-point 99 : 0.3333 0.4444 0.3333 plane waves: 1041
k-point ** : 0.4444 0.4444 0.3333 plane waves: 1041
k-point ** : 0.0000 0.0000 0.4444 plane waves: 1049
k-point ** : 0.1111 0.0000 0.4444 plane waves: 1047
k-point ** : 0.2222 0.0000 0.4444 plane waves: 1042
k-point ** : 0.3333 0.0000 0.4444 plane waves: 1050
k-point ** : 0.4444 0.0000 0.4444 plane waves: 1041
k-point ** : 0.0000 0.1111 0.4444 plane waves: 1051
k-point ** : 0.1111 0.1111 0.4444 plane waves: 1046
k-point ** : 0.2222 0.1111 0.4444 plane waves: 1043
k-point ** : 0.3333 0.1111 0.4444 plane waves: 1035
k-point ** : 0.4444 0.1111 0.4444 plane waves: 1036
k-point ** : 0.0000 0.2222 0.4444 plane waves: 1039
k-point ** : 0.1111 0.2222 0.4444 plane waves: 1040
k-point ** : 0.2222 0.2222 0.4444 plane waves: 1039
k-point ** : 0.3333 0.2222 0.4444 plane waves: 1034
k-point ** : 0.4444 0.2222 0.4444 plane waves: 1031
k-point ** : 0.0000 0.3333 0.4444 plane waves: 1036
k-point ** : 0.1111 0.3333 0.4444 plane waves: 1039
k-point ** : 0.2222 0.3333 0.4444 plane waves: 1031
k-point ** : 0.3333 0.3333 0.4444 plane waves: 1035
k-point ** : 0.4444 0.3333 0.4444 plane waves: 1033
k-point ** : 0.0000 0.4444 0.4444 plane waves: 1023
k-point ** : 0.1111 0.4444 0.4444 plane waves: 1028
k-point ** : 0.2222 0.4444 0.4444 plane waves: 1030
k-point ** : 0.3333 0.4444 0.4444 plane waves: 1032
k-point ** : 0.4444 0.4444 0.4444 plane waves: 1042
maximum and minimum number of plane-waves per node : 1057 1023
maximum number of plane-waves: 1057
maximum index in each direction:
IXMAX= 6 IYMAX= 6 IZMAX= 6
IXMIN= -6 IYMIN= -6 IZMIN= -6
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 91863. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 58839. kBytes
fftplans : 137. kBytes
grid : 506. kBytes
one-center: 77. kBytes
wavefun : 2304. kBytes
INWAV: cpu time 0.5560: real time 0.5587
Broyden mixing: mesh for mixing (old mesh)
NGX = 13 NGY = 13 NGZ = 13
(NGX = 36 NGY = 40 NGZ = 40)
gives a total of 2197 points
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 894 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
First call to EWALD: gamma= 0.460
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0080: real time 0.0054
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0160: real time 0.0229
SETDIJ: cpu time 0.0040: real time 0.0055
EDDAV: cpu time 70.9880: real time 84.1709
BZINTS: Fermi energy: 5.261061; 33.000000 electrons
Band energy:-188.154906; BLOECHL correction: -0.038486
DOS: cpu time 0.3320: real time 0.3313
CHARGE: cpu time 0.4120: real time 0.4460
MIXING: cpu time 0.1920: real time 0.3706
--------------------------------------------
LOOP: cpu time 71.9440: real time 85.3472
eigenvalue-minimisations : 4064
total energy-change (2. order) :-0.3905207E+02 (-0.4690636E-12)
number of electron 33.0000030 magnetization
augmentation part 4.1387764 magnetization
Broyden mixing:
rms(total) = 0.86362E-08 rms(broyden)= 0.86344E-08
rms(prec ) = 0.13474E-07
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 183.49449753
Ewald energy TEWEN = -2042.11782376
-Hartree energ DENC = -430.38794078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 76.33925203
PAW double counting = 3745.73341853 -3694.64378034
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -188.15490605
atomic energy EATOM = 2310.68521368
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05206917 eV
energy without entropy = -39.05206917 energy(sigma->0) = -39.05206917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
POTLOK: cpu time 0.1320: real time 0.1648
SETDIJ: cpu time 0.0040: real time 0.0038
EDDAV: cpu time 56.5560: real time 68.7315
BZINTS: Fermi energy: 5.261061; 33.000000 electrons
Band energy:-188.154906; BLOECHL correction: -0.038486
DOS: cpu time 0.3040: real time 0.3054
--------------------------------------------
LOOP: cpu time 56.9960: real time 69.2055
eigenvalue-minimisations : 4096
total energy-change (2. order) :-0.5138645E-10 (-0.1910174E-13)
number of electron 33.0000030 magnetization
augmentation part 4.1387764 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 183.49449753
Ewald energy TEWEN = -2042.11782376
-Hartree energ DENC = -430.38794095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 76.33925205
PAW double counting = 3745.73341663 -3694.64377845
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -188.15490590
atomic energy EATOM = 2310.68521368
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05206917 eV
energy without entropy = -39.05206917 energy(sigma->0) = -39.05206917
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1929 1.2064 0.7215
(the norm of the test charge is 1.0000)
1 -35.1506 2 -42.3222 3 -70.4184 4 -70.7675 5 -70.6241
E-fermi : 5.2611 XC(G=0): -11.4073 alpha+bet :-13.3736
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -29.2435 2.00000
2 -14.4213 2.00000
3 -13.3086 2.00000
4 -13.0696 2.00000
5 -11.2852 2.00000
6 -11.2352 2.00000
7 -11.2038 2.00000
8 0.0758 2.00000
9 0.1606 2.00000
10 0.2426 2.00000
11 2.0188 2.00000
12 2.1503 2.00000
13 2.2191 2.00000
14 2.9402 2.00000
15 2.9464 2.00000
16 2.9481 2.00000
17 4.2836 2.00000
18 4.2944 2.00000
19 4.3071 2.00000
20 6.2504 0.00000
21 6.5250 0.00000
22 8.7271 0.00000
23 9.1270 0.00000
24 10.0157 0.00000
25 11.7474 0.00000
26 11.8335 0.00000
27 11.9520 0.00000
28 18.5040 0.00000
29 20.4625 0.00000
30 20.9143 0.00000
31 21.2255 0.00000
32 24.4419 0.00000
k-point 2 : 0.1111 0.0000 0.0000
band No. band energies occupation
1 -29.2394 2.00000
2 -14.3977 2.00000
3 -13.3405 2.00000
4 -13.0782 2.00000
5 -11.2769 2.00000
6 -11.2268 2.00000
7 -11.1154 2.00000
8 0.0185 2.00000
9 0.0669 2.00000
10 0.1571 2.00000
11 1.7947 2.00000
12 1.9101 2.00000
13 2.0925 2.00000
14 2.5493 2.00000
15 2.8281 2.00000
16 2.8351 2.00000
17 4.2990 2.00000
18 4.6536 2.14890
19 4.6645 2.16507
20 6.2711 0.00000
21 6.9260 0.00000
22 8.9661 0.00000
23 9.3738 0.00000
24 10.3275 0.00000
25 11.7264 0.00000
26 11.9724 0.00000
27 12.1128 0.00000
28 18.5538 0.00000
29 20.4362 0.00000
30 20.8991 0.00000
31 21.1517 0.00000
32 23.5363 0.00000
k-point 3 : 0.2222 0.0000 0.0000
band No. band energies occupation
1 -29.2290 2.00000
2 -14.3733 2.00000
3 -13.3772 2.00000
4 -13.0809 2.00000
5 -11.2556 2.00000
6 -11.2052 2.00000
7 -10.9188 2.00000
8 -0.5440 2.00000
9 0.0504 2.00000
10 0.1540 2.00000
11 1.3113 2.00000
12 1.4111 2.00000
13 1.7607 2.00000
14 1.8476 2.00000
15 2.6742 2.00000
16 2.6849 2.00000
17 4.3386 2.00000
18 5.3313 0.61417
19 5.3379 0.55613
20 6.2825 0.00000
21 7.7071 0.00000
22 9.6177 0.00000
23 9.9898 0.00000
24 11.1693 0.00000
25 11.6722 0.00000
26 12.3267 0.00000
27 12.5238 0.00000
28 18.5447 0.00000
29 20.3758 0.00000
30 20.7108 0.00000
31 20.8620 0.00000
32 22.5009 0.00000
k-point 4 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -29.2171 2.00000
2 -14.4077 2.00000
3 -13.3246 2.00000
4 -13.0733 2.00000
5 -11.2312 2.00000
6 -11.1805 2.00000
7 -10.7292 2.00000
8 -1.1771 2.00000
9 0.0504 2.00000
10 0.1763 2.00000
11 0.8499 2.00000
12 0.9327 2.00000
13 1.2211 2.00000
14 1.4866 2.00000
15 2.5451 2.00000
16 2.5821 2.00000
17 4.3845 2.00000
18 5.9494 0.00000
19 5.9496 0.00000
20 6.2889 0.00000
21 8.3768 0.00000
22 10.4550 0.00000
23 10.6946 0.00000
24 11.6085 0.00000
25 12.3802 0.00000
26 12.7358 0.00000
27 12.9987 0.00000
28 17.9700 0.00000
29 19.3885 0.00000
30 20.3114 0.00000
31 20.8492 0.00000
32 21.7779 0.00000
k-point 5 : 0.4444 0.0000 0.0000
band No. band energies occupation
1 -29.2093 2.00000
2 -14.4586 2.00000
3 -13.2415 2.00000
4 -13.0641 2.00000
5 -11.2150 2.00000
6 -11.1642 2.00000
7 -10.6203 2.00000
8 -1.5808 2.00000
9 0.0862 2.00000
10 0.2452 2.00000
11 0.5543 2.00000
12 0.6068 2.00000
13 0.9107 2.00000
14 1.3021 2.00000
15 2.4721 2.00000
16 2.5284 2.00000
17 4.4151 2.00000
18 6.2922 0.00000
19 6.3079 0.00000
20 6.3141 0.00000
21 8.7462 0.00000
22 11.0449 0.00000
23 11.1907 0.00000
24 11.5657 0.00000
25 13.0096 0.00000
26 13.3157 0.00000
27 13.8204 0.00000
28 16.3582 0.00000
29 18.7666 0.00000
30 20.2907 0.00000
31 20.8808 0.00000
32 21.4117 0.00000
k-point 6 : 0.0000 0.1111 0.0000
band No. band energies occupation
1 -29.2401 2.00000
2 -14.4197 2.00000
3 -13.3061 2.00000
4 -13.0995 2.00000
5 -11.2781 2.00000
6 -11.1967 2.00000
7 -11.1440 2.00000
8 -0.0163 2.00000
9 0.0652 2.00000
10 0.2392 2.00000
11 1.8269 2.00000
12 2.0036 2.00000
13 2.0270 2.00000
14 2.5410 2.00000
15 2.8312 2.00000
16 2.8370 2.00000
17 4.3077 2.00000
18 4.6144 2.08196
19 4.6336 2.15993
20 6.3198 0.00000
21 6.8775 0.00000
22 8.9486 0.00000
23 9.3505 0.00000
24 10.3105 0.00000
25 11.8126 0.00000
26 11.8757 0.00000
27 12.1122 0.00000
28 18.5325 0.00000
29 20.4295 0.00000
30 20.8499 0.00000
31 21.1955 0.00000
32 23.6908 0.00000
k-point 7 : 0.1111 0.1111 0.0000
band No. band energies occupation
1 -29.2360 2.00000
2 -14.3893 2.00000
3 -13.3419 2.00000
4 -13.1026 2.00000
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1 -29.1942 2.00000
2 -13.8753 2.00000
3 -13.4793 2.00000
4 -13.3884 2.00000
5 -11.1601 2.00000
6 -10.9014 2.00000
7 -10.8093 2.00000
8 -1.5003 2.00000
9 -1.1570 2.00000
10 -0.8649 2.00000
11 0.0903 2.00000
12 0.3099 2.00000
13 0.7987 2.00000
14 1.8874 2.00000
15 1.9120 2.00000
16 3.1119 2.00000
17 5.9635 0.00000
18 6.1794 0.00000
19 6.3861 0.00000
20 8.0431 0.00000
21 10.1690 0.00000
22 11.3734 0.00000
23 11.7000 0.00000
24 12.6641 0.00000
25 12.9040 0.00000
26 13.5507 0.00000
27 15.2753 0.00000
28 16.4684 0.00000
29 16.5882 0.00000
30 18.7904 0.00000
31 18.9459 0.00000
32 19.1422 0.00000
k-point 123 : 0.2222 0.4444 0.4444
band No. band energies occupation
1 -29.1859 2.00000
2 -13.6888 2.00000
3 -13.3620 2.00000
4 -13.2676 2.00000
5 -11.3181 2.00000
6 -11.0689 2.00000
7 -10.9944 2.00000
8 -1.4938 2.00000
9 -0.8892 2.00000
10 -0.8522 2.00000
11 -0.3264 2.00000
12 -0.1600 2.00000
13 -0.0228 2.00000
14 2.4553 2.00000
15 2.4884 2.00000
16 3.1483 2.00000
17 6.1689 0.00000
18 6.3424 0.00000
19 6.4512 0.00000
20 9.0242 0.00000
21 10.1768 0.00000
22 11.1183 0.00000
23 11.8008 0.00000
24 12.0001 0.00000
25 12.2116 0.00000
26 13.4138 0.00000
27 15.0016 0.00000
28 17.0143 0.00000
29 17.1910 0.00000
30 19.2385 0.00000
31 19.6671 0.00000
32 19.7165 0.00000
k-point 124 : 0.3333 0.4444 0.4444
band No. band energies occupation
1 -29.1763 2.00000
2 -13.4501 2.00000
3 -13.2156 2.00000
4 -13.1085 2.00000
5 -11.4714 2.00000
6 -11.2978 2.00000
7 -11.2312 2.00000
8 -1.5505 2.00000
9 -1.0276 2.00000
10 -0.8042 2.00000
11 -0.6532 2.00000
12 -0.5153 2.00000
13 -0.3408 2.00000
14 2.9321 2.00000
15 2.9827 2.00000
16 3.1978 2.00000
17 6.4486 0.00000
18 6.5271 0.00000
19 6.5758 0.00000
20 9.8822 0.00000
21 10.2505 0.00000
22 10.8526 0.00000
23 11.0929 0.00000
24 11.3023 0.00000
25 12.7653 0.00000
26 13.2387 0.00000
27 14.5488 0.00000
28 17.6668 0.00000
29 17.8497 0.00000
30 19.1676 0.00000
31 19.8371 0.00000
32 20.4067 0.00000
k-point 125 : 0.4444 0.4444 0.4444
band No. band energies occupation
1 -29.1701 2.00000
2 -13.2555 2.00000
3 -13.1331 2.00000
4 -12.9797 2.00000
5 -11.5349 2.00000
6 -11.4835 2.00000
7 -11.4237 2.00000
8 -1.8005 2.00000
9 -1.2670 2.00000
10 -0.8152 2.00000
11 -0.7803 2.00000
12 -0.5203 2.00000
13 -0.3268 2.00000
14 3.1772 2.00000
15 3.2221 2.00000
16 3.2831 2.00000
17 6.5774 0.00000
18 6.6696 0.00000
19 6.7641 0.00000
20 10.0615 0.00000
21 10.5129 0.00000
22 10.6198 0.00000
23 10.8194 0.00000
24 10.8764 0.00000
25 13.0137 0.00000
26 13.3849 0.00000
27 14.3615 0.00000
28 18.1257 0.00000
29 18.3136 0.00000
30 18.3212 0.00000
31 20.0815 0.00000
32 20.5579 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-11.670 -2.368 -0.000 0.000 -0.000 -0.000 0.000 -0.000
-2.368 -2.069 -0.000 0.000 -0.000 -0.000 0.000 0.000
-0.000 -0.000 -14.750 0.000 -0.000 -14.473 0.000 -0.000
0.000 0.000 0.000 -14.751 -0.000 0.000 -14.475 -0.000
-0.000 -0.000 -0.000 -0.000 -14.750 -0.000 -0.000 -14.473
-0.000 -0.000 -14.473 0.000 -0.000 -14.201 0.000 -0.000
0.000 0.000 0.000 -14.475 -0.000 0.000 -14.202 -0.000
-0.000 0.000 -0.000 -0.000 -14.473 -0.000 -0.000 -14.201
-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000
-0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000
-0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000
-0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000
-0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000
total augmentation occupancy for first ion, spin component: 1
1.998 -0.016 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.002 0.000 0.001 0.000 0.000 0.002
-0.016 0.390 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.076 0.000 0.023 0.000 0.000 0.041
0.000 0.000 8.906 0.000 -0.000 -7.304 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 8.373 0.000 0.000 -6.799 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 9.087 -0.000 0.000 -7.481 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 -7.304 0.000 -0.000 7.739 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 -6.799 0.000 0.000 7.264 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 -0.000 0.000 -7.481 0.000 0.000 7.913 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 6.032 0.000 0.000 0.000 0.000 -3.351 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 4.992 0.000 0.000 0.000 0.000 -2.781 0.000
-0.002 -0.076 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 3.674 0.000 0.114 -0.000 0.000 -2.031
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 5.353 0.000 0.000 0.000 0.000
0.001 0.023 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.114 0.000 3.164 0.000 0.000 -0.062
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -3.351 0.000 -0.000 0.000 0.000 1.864 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -2.781 0.000 0.000 0.000 0.000 1.551 0.000
0.002 0.041 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -2.031 0.000 -0.062 0.000 0.000 1.125
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -2.978 0.000 0.000 -0.000 0.000
-0.001 -0.012 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.062 0.000 -1.753 -0.000 0.000 0.034
------------------------ aborting loop because EDIFF is reached ----------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 1.999 5.793 0.213 8.005
2 0.541 1.074 3.604 5.219
3 1.586 3.470 0.000 5.056
4 1.593 3.491 0.000 5.084
5 1.590 3.482 0.000 5.072
--------------------------------------------------
tot 7.308 17.309 3.817 28.434
CHARGE: cpu time 0.0520: real time 0.0513
FORLOC: cpu time 0.0000: real time 0.0004
FORNL : cpu time 0.1600: real time 0.1602
STRESS: cpu time 2.6440: real time 2.6433
FORCOR: cpu time 0.0040: real time 0.0046
FORHAR: cpu time 0.0000: real time 0.0013
MIXING: cpu time 0.0000: real time 0.0047
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 183.49450 183.49450 183.49450
Ewald -664.48188 -677.49512 -700.14273 0.00000 -0.00000 -0.00000
Hartree 147.61251 144.64573 138.12970 -0.00000 -0.00000 -0.00000
E(xc) -151.35146 -151.19019 -151.00179 -0.00000 0.00000 -0.00000
Local -9.58924 5.69972 34.45300 -0.00000 -0.00000 0.00000
n-local -117.49893 -118.41494 -119.53019 -0.68941 -0.48054 -0.55049
augment 42.28486 42.48290 42.72356 0.00000 0.00000 -0.00000
Kinetic 569.93723 569.57297 568.74877 -2.19085 -1.98362 -2.06201
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.40759 -1.20443 -3.12519 0.00000 0.00000 0.00000
in kB 11.38487 -33.64242 -87.29361 0.00000 0.00000 0.00000
external pressure = -36.52 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 57.36
direct lattice vectors reciprocal lattice vectors
3.770000000 0.000000000 0.000000000 0.265251989 0.000000000 0.000000000
0.000000000 3.842090000 0.000000000 0.000000000 0.260275007 0.000000000
0.000000000 0.000000000 3.960000000 0.000000000 0.000000000 0.252525253
length of vectors
3.770000000 3.842090000 3.960000000 0.265251989 0.260275007 0.252525253
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.676E-14 0.656E-14 0.453E-14 0.436E-14 -.578E-14 -.388E-14 0.000E+00 0.000E+00 0.000E+00 0.312E-13 -.203E-14 -.161E-13
0.378E-13 0.634E-12 -.281E-12 -.530E-14 -.186E-14 -.105E-14 0.000E+00 0.000E+00 0.000E+00 -.122E-13 0.370E-14 0.504E-14
0.171E-12 0.668E-13 0.161E-12 -.128E-13 -.113E-14 0.201E-14 0.000E+00 0.000E+00 0.000E+00 -.159E-13 0.142E-13 -.755E-14
-.132E-13 0.683E-13 0.587E-13 0.439E-14 0.676E-14 0.349E-14 0.000E+00 0.000E+00 0.000E+00 0.302E-13 0.994E-14 0.139E-13
0.172E-12 0.140E-13 -.672E-12 0.100E-13 0.122E-14 -.165E-15 0.000E+00 0.000E+00 0.000E+00 -.190E-13 -.825E-14 0.969E-14
-----------------------------------------------------------------------------------------------
0.361E-12 0.790E-12 -.728E-12 0.734E-15 -.795E-15 0.409E-15 0.000E+00 0.000E+00 0.000E+00 0.144E-13 0.175E-13 0.502E-14
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
1.88500 1.92104 1.98000 0.000000 0.000000 0.000000
1.88500 1.92104 0.00000 0.000000 0.000000 0.000000
0.00000 1.92104 1.98000 0.000000 0.000000 0.000000
1.88500 0.00000 1.98000 0.000000 0.000000 0.000000
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -39.05206917 eV
energy without entropy= -39.05206917 energy(sigma->0) = -39.05206917
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0120: real time 0.0094
--------------------------------------------------------------------------------------------------------
writing wavefunctions
LOOP+: cpu time 689.8280: real time 809.9814
4ORBIT: cpu time 0.0000: real time 0.0000
total charge
# of ion s p d tot
------------------------------------------
1 1.999 5.793 0.213 8.005
2 0.541 1.074 3.604 5.219
3 1.586 3.470 0.000 5.056
4 1.593 3.491 0.000 5.084
5 1.590 3.482 0.000 5.072
--------------------------------------------------
tot 7.308 17.309 3.817 28.434
BZINTS: Fermi energy: 5.261061; 33.000000 electrons
Band energy:-188.154906; BLOECHL correction: -0.038486
total amount of memory used by VASP MPI-rank0 91863. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 58839. kBytes
fftplans : 137. kBytes
grid : 506. kBytes
one-center: 77. kBytes
wavefun : 2304. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 696.876
User time (sec): 678.260
System time (sec): 18.616
Elapsed time (sec): 818.243
Maximum memory used (kb): 200176.
Average memory used (kb): 0.
Minor page faults: 1170471
Major page faults: 36
Voluntary context switches: 1836
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