vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.04.13 12:19:51
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = optical spectra SiO2 (72 atoms) new-2 from job 1696_anneal job 1698_quench
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 3
NELMIN = 2
EDIFF = 1.0e-07
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Very Fast (RMM-DIIS)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = -5
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'small supercell' and for smaller cells |
| it is recommended to use the reciprocal-space projection scheme! |
| The real-space optimization is not efficient for small cells and it |
| is also less accurate ... |
| Therefore, set LREAL=.FALSE. in the INCAR file. |
| |
-----------------------------------------------------------------------------
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: optical spectra SiO2 (72 atoms) new-2 f
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 0.375 0.375 0.375- 2 1.54 2 1.54 2 1.54 2 1.54
2 0.625 0.625 0.625- 1 1.54 1 1.54 1 1.54 1 1.54
LATTYP: Found a face centered cubic cell.
ALAT = 3.5667200000
Lattice vectors:
A1 = ( 0.0000000000, 1.7833600000, 1.7833600000)
A2 = ( 1.7833600000, 0.0000000000, 1.7833600000)
A3 = ( 1.7833600000, 1.7833600000, 0.0000000000)
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
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 12 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry D_3d.
The point group associated with its full space group is O_h .
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
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 12 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry D_3d.
The point group associated with its full space group is O_h .
Subroutine INISYM returns: Found 48 space group operations
(whereof 12 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 11.3435
direct lattice vectors reciprocal lattice vectors
0.000000000 1.783360000 1.783360000 -0.280369639 0.280369639 0.280369639
1.783360000 0.000000000 1.783360000 0.280369639 -0.280369639 0.280369639
1.783360000 1.783360000 0.000000000 0.280369639 0.280369639 -0.280369639
length of vectors
2.522051899 2.522051899 2.522051899 0.485614460 0.485614460 0.485614460
position of ions in fractional coordinates (direct lattice)
0.375000000 0.375000000 0.375000000
0.625000000 0.625000000 0.625000000
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 16 16 16
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
-0.017523102 0.017523102 0.017523102 0.062500000 0.000000000 0.000000000
0.017523102 -0.017523102 0.017523102 0.000000000 0.062500000 0.000000000
0.017523102 0.017523102 -0.017523102 0.000000000 0.000000000 0.062500000
Length of vectors
0.030350904 0.030350904 0.030350904
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
TETIRR: Found 570 inequivalent tetrahedra from 24576
Subroutine IBZKPT returns following result:
===========================================
Found 145 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.062500 0.000000 0.000000 8.000000
0.125000 0.000000 0.000000 8.000000
0.187500 0.000000 0.000000 8.000000
0.250000 0.000000 0.000000 8.000000
0.312500 0.000000 0.000000 8.000000
0.375000 0.000000 0.000000 8.000000
0.437500 0.000000 0.000000 8.000000
0.500000 0.000000 0.000000 4.000000
0.062500 0.062500 0.000000 6.000000
0.125000 0.062500 0.000000 24.000000
0.187500 0.062500 0.000000 24.000000
0.250000 0.062500 0.000000 24.000000
0.312500 0.062500 0.000000 24.000000
0.375000 0.062500 0.000000 24.000000
0.437500 0.062500 0.000000 24.000000
0.500000 0.062500 0.000000 24.000000
-0.437500 0.062500 0.000000 24.000000
-0.375000 0.062500 0.000000 24.000000
-0.312500 0.062500 0.000000 24.000000
-0.250000 0.062500 0.000000 24.000000
-0.187500 0.062500 0.000000 24.000000
-0.125000 0.062500 0.000000 24.000000
-0.062500 0.062500 0.000000 12.000000
0.125000 0.125000 0.000000 6.000000
0.187500 0.125000 0.000000 24.000000
0.250000 0.125000 0.000000 24.000000
0.312500 0.125000 0.000000 24.000000
0.375000 0.125000 0.000000 24.000000
0.437500 0.125000 0.000000 24.000000
0.500000 0.125000 0.000000 24.000000
-0.437500 0.125000 0.000000 24.000000
-0.375000 0.125000 0.000000 24.000000
-0.312500 0.125000 0.000000 24.000000
-0.250000 0.125000 0.000000 24.000000
-0.187500 0.125000 0.000000 24.000000
-0.125000 0.125000 0.000000 12.000000
0.187500 0.187500 0.000000 6.000000
0.250000 0.187500 0.000000 24.000000
0.312500 0.187500 0.000000 24.000000
0.375000 0.187500 0.000000 24.000000
0.437500 0.187500 0.000000 24.000000
0.500000 0.187500 0.000000 24.000000
-0.437500 0.187500 0.000000 24.000000
-0.375000 0.187500 0.000000 24.000000
-0.312500 0.187500 0.000000 24.000000
-0.250000 0.187500 0.000000 24.000000
-0.187500 0.187500 0.000000 12.000000
0.250000 0.250000 0.000000 6.000000
0.312500 0.250000 0.000000 24.000000
0.375000 0.250000 0.000000 24.000000
0.437500 0.250000 0.000000 24.000000
0.500000 0.250000 0.000000 24.000000
-0.437500 0.250000 0.000000 24.000000
-0.375000 0.250000 0.000000 24.000000
-0.312500 0.250000 0.000000 24.000000
-0.250000 0.250000 0.000000 12.000000
0.312500 0.312500 0.000000 6.000000
0.375000 0.312500 0.000000 24.000000
0.437500 0.312500 0.000000 24.000000
0.500000 0.312500 0.000000 24.000000
-0.437500 0.312500 0.000000 24.000000
-0.375000 0.312500 0.000000 24.000000
-0.312500 0.312500 0.000000 12.000000
0.375000 0.375000 0.000000 6.000000
0.437500 0.375000 0.000000 24.000000
0.500000 0.375000 0.000000 24.000000
-0.437500 0.375000 0.000000 24.000000
-0.375000 0.375000 0.000000 12.000000
0.437500 0.437500 0.000000 6.000000
0.500000 0.437500 0.000000 24.000000
-0.437500 0.437500 0.000000 12.000000
0.500000 0.500000 0.000000 3.000000
0.187500 0.125000 0.062500 24.000000
0.250000 0.125000 0.062500 48.000000
0.312500 0.125000 0.062500 48.000000
0.375000 0.125000 0.062500 48.000000
0.437500 0.125000 0.062500 48.000000
0.500000 0.125000 0.062500 48.000000
-0.437500 0.125000 0.062500 24.000000
0.250000 0.187500 0.062500 24.000000
0.312500 0.187500 0.062500 48.000000
0.375000 0.187500 0.062500 48.000000
0.437500 0.187500 0.062500 48.000000
0.500000 0.187500 0.062500 48.000000
-0.437500 0.187500 0.062500 48.000000
-0.375000 0.187500 0.062500 48.000000
-0.312500 0.187500 0.062500 48.000000
-0.250000 0.187500 0.062500 48.000000
-0.187500 0.187500 0.062500 48.000000
-0.125000 0.187500 0.062500 24.000000
0.312500 0.250000 0.062500 24.000000
0.375000 0.250000 0.062500 48.000000
0.437500 0.250000 0.062500 48.000000
0.500000 0.250000 0.062500 48.000000
-0.437500 0.250000 0.062500 48.000000
-0.375000 0.250000 0.062500 48.000000
-0.312500 0.250000 0.062500 48.000000
-0.250000 0.250000 0.062500 48.000000
-0.187500 0.250000 0.062500 24.000000
0.375000 0.312500 0.062500 24.000000
0.437500 0.312500 0.062500 48.000000
0.500000 0.312500 0.062500 48.000000
-0.437500 0.312500 0.062500 48.000000
-0.375000 0.312500 0.062500 48.000000
-0.312500 0.312500 0.062500 48.000000
-0.250000 0.312500 0.062500 24.000000
0.437500 0.375000 0.062500 24.000000
0.500000 0.375000 0.062500 48.000000
-0.437500 0.375000 0.062500 48.000000
-0.375000 0.375000 0.062500 48.000000
-0.312500 0.375000 0.062500 24.000000
0.500000 0.437500 0.062500 24.000000
-0.437500 0.437500 0.062500 48.000000
-0.375000 0.437500 0.062500 24.000000
-0.437500 0.500000 0.062500 12.000000
0.375000 0.250000 0.125000 24.000000
0.437500 0.250000 0.125000 48.000000
0.500000 0.250000 0.125000 48.000000
-0.437500 0.250000 0.125000 48.000000
-0.375000 0.250000 0.125000 24.000000
0.437500 0.312500 0.125000 24.000000
0.500000 0.312500 0.125000 48.000000
-0.437500 0.312500 0.125000 48.000000
-0.375000 0.312500 0.125000 48.000000
-0.312500 0.312500 0.125000 48.000000
-0.250000 0.312500 0.125000 48.000000
-0.187500 0.312500 0.125000 24.000000
0.500000 0.375000 0.125000 24.000000
-0.437500 0.375000 0.125000 48.000000
-0.375000 0.375000 0.125000 48.000000
-0.312500 0.375000 0.125000 48.000000
-0.250000 0.375000 0.125000 24.000000
-0.437500 0.437500 0.125000 24.000000
-0.375000 0.437500 0.125000 48.000000
-0.312500 0.437500 0.125000 24.000000
-0.375000 0.500000 0.125000 12.000000
-0.437500 0.375000 0.187500 24.000000
-0.375000 0.375000 0.187500 48.000000
-0.312500 0.375000 0.187500 24.000000
-0.375000 0.437500 0.187500 24.000000
-0.312500 0.437500 0.187500 48.000000
-0.250000 0.437500 0.187500 24.000000
-0.312500 0.500000 0.187500 12.000000
-0.250000 0.500000 0.250000 6.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
-0.017523 0.017523 0.017523 8.000000
-0.035046 0.035046 0.035046 8.000000
-0.052569 0.052569 0.052569 8.000000
-0.070092 0.070092 0.070092 8.000000
-0.087616 0.087616 0.087616 8.000000
-0.105139 0.105139 0.105139 8.000000
-0.122662 0.122662 0.122662 8.000000
-0.140185 0.140185 0.140185 4.000000
0.000000 0.000000 0.035046 6.000000
-0.017523 0.017523 0.052569 24.000000
-0.035046 0.035046 0.070092 24.000000
-0.052569 0.052569 0.087616 24.000000
-0.070092 0.070092 0.105139 24.000000
-0.087616 0.087616 0.122662 24.000000
-0.105139 0.105139 0.140185 24.000000
-0.122662 0.122662 0.157708 24.000000
0.140185 -0.140185 -0.105139 24.000000
0.122662 -0.122662 -0.087616 24.000000
0.105139 -0.105139 -0.070092 24.000000
0.087616 -0.087616 -0.052569 24.000000
0.070092 -0.070092 -0.035046 24.000000
0.052569 -0.052569 -0.017523 24.000000
0.035046 -0.035046 0.000000 12.000000
0.000000 0.000000 0.070092 6.000000
-0.017523 0.017523 0.087616 24.000000
-0.035046 0.035046 0.105139 24.000000
-0.052569 0.052569 0.122662 24.000000
-0.070092 0.070092 0.140185 24.000000
-0.087616 0.087616 0.157708 24.000000
-0.105139 0.105139 0.175231 24.000000
0.157708 -0.157708 -0.087616 24.000000
0.140185 -0.140185 -0.070092 24.000000
0.122662 -0.122662 -0.052569 24.000000
0.105139 -0.105139 -0.035046 24.000000
0.087616 -0.087616 -0.017523 24.000000
0.070092 -0.070092 0.000000 12.000000
0.000000 0.000000 0.105139 6.000000
-0.017523 0.017523 0.122662 24.000000
-0.035046 0.035046 0.140185 24.000000
-0.052569 0.052569 0.157708 24.000000
-0.070092 0.070092 0.175231 24.000000
-0.087616 0.087616 0.192754 24.000000
0.175231 -0.175231 -0.070092 24.000000
0.157708 -0.157708 -0.052569 24.000000
0.140185 -0.140185 -0.035046 24.000000
0.122662 -0.122662 -0.017523 24.000000
0.105139 -0.105139 0.000000 12.000000
0.000000 0.000000 0.140185 6.000000
-0.017523 0.017523 0.157708 24.000000
-0.035046 0.035046 0.175231 24.000000
-0.052569 0.052569 0.192754 24.000000
-0.070092 0.070092 0.210277 24.000000
0.192754 -0.192754 -0.052569 24.000000
0.175231 -0.175231 -0.035046 24.000000
0.157708 -0.157708 -0.017523 24.000000
0.140185 -0.140185 0.000000 12.000000
0.000000 0.000000 0.175231 6.000000
-0.017523 0.017523 0.192754 24.000000
-0.035046 0.035046 0.210277 24.000000
-0.052569 0.052569 0.227800 24.000000
0.210277 -0.210277 -0.035046 24.000000
0.192754 -0.192754 -0.017523 24.000000
0.175231 -0.175231 0.000000 12.000000
0.000000 0.000000 0.210277 6.000000
-0.017523 0.017523 0.227800 24.000000
-0.035046 0.035046 0.245323 24.000000
0.227800 -0.227800 -0.017523 24.000000
0.210277 -0.210277 0.000000 12.000000
0.000000 0.000000 0.245323 6.000000
-0.017523 0.017523 0.262847 24.000000
0.245323 -0.245323 0.000000 12.000000
0.000000 0.000000 0.280370 3.000000
-0.000000 0.035046 0.070092 24.000000
-0.017523 0.052569 0.087616 48.000000
-0.035046 0.070092 0.105139 48.000000
-0.052569 0.087616 0.122662 48.000000
-0.070092 0.105139 0.140185 48.000000
-0.087616 0.122662 0.157708 48.000000
0.175231 -0.140185 -0.105139 24.000000
0.000000 0.035046 0.105139 24.000000
-0.017523 0.052569 0.122662 48.000000
-0.035046 0.070092 0.140185 48.000000
-0.052569 0.087616 0.157708 48.000000
-0.070092 0.105139 0.175231 48.000000
0.192754 -0.157708 -0.087616 48.000000
0.175231 -0.140185 -0.070092 48.000000
0.157708 -0.122662 -0.052569 48.000000
0.140185 -0.105139 -0.035046 48.000000
0.122662 -0.087616 -0.017523 48.000000
0.105139 -0.070092 0.000000 24.000000
0.000000 0.035046 0.140185 24.000000
-0.017523 0.052569 0.157708 48.000000
-0.035046 0.070092 0.175231 48.000000
-0.052569 0.087616 0.192754 48.000000
0.210277 -0.175231 -0.070092 48.000000
0.192754 -0.157708 -0.052569 48.000000
0.175231 -0.140185 -0.035046 48.000000
0.157708 -0.122662 -0.017523 48.000000
0.140185 -0.105139 -0.000000 24.000000
-0.000000 0.035046 0.175231 24.000000
-0.017523 0.052569 0.192754 48.000000
-0.035046 0.070092 0.210277 48.000000
0.227800 -0.192754 -0.052569 48.000000
0.210277 -0.175231 -0.035046 48.000000
0.192754 -0.157708 -0.017523 48.000000
0.175231 -0.140185 -0.000000 24.000000
0.000000 0.035046 0.210277 24.000000
-0.017523 0.052569 0.227800 48.000000
0.245323 -0.210277 -0.035046 48.000000
0.227800 -0.192754 -0.017523 48.000000
0.210277 -0.175231 0.000000 24.000000
0.000000 0.035046 0.245323 24.000000
0.262847 -0.227800 -0.017523 48.000000
0.245323 -0.210277 -0.000000 24.000000
0.280370 -0.245323 0.000000 12.000000
-0.000000 0.070092 0.140185 24.000000
-0.017523 0.087616 0.157708 48.000000
-0.035046 0.105139 0.175231 48.000000
0.227800 -0.157708 -0.087616 48.000000
0.210277 -0.140185 -0.070092 24.000000
-0.000000 0.070092 0.175231 24.000000
-0.017523 0.087616 0.192754 48.000000
0.245323 -0.175231 -0.070092 48.000000
0.227800 -0.157708 -0.052569 48.000000
0.210277 -0.140185 -0.035046 48.000000
0.192754 -0.122662 -0.017523 48.000000
0.175231 -0.105139 -0.000000 24.000000
0.000000 0.070092 0.210277 24.000000
0.262847 -0.192754 -0.052569 48.000000
0.245323 -0.175231 -0.035046 48.000000
0.227800 -0.157708 -0.017523 48.000000
0.210277 -0.140185 0.000000 24.000000
0.280370 -0.210277 -0.035046 24.000000
0.262847 -0.192754 -0.017523 48.000000
0.245323 -0.175231 0.000000 24.000000
0.280370 -0.210277 -0.000000 12.000000
0.280370 -0.175231 -0.070092 24.000000
0.262847 -0.157708 -0.052569 48.000000
0.245323 -0.140185 -0.035046 24.000000
0.280370 -0.175231 -0.035046 24.000000
0.262847 -0.157708 -0.017523 48.000000
0.245323 -0.140185 0.000000 24.000000
0.280370 -0.175231 0.000000 12.000000
0.280370 -0.140185 0.000000 6.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 145 k-points in BZ NKDIM = 145 number of bands NBANDS= 9
number of dos NEDOS = 301 number of ions NIONS = 2
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 1728
max r-space proj IRMAX = 1456 max aug-charges IRDMAX= 1997
dimension x,y,z NGX = 12 NGY = 12 NGZ = 12
dimension x,y,z NGXF= 24 NGYF= 24 NGZF= 24
support grid NGXF= 24 NGYF= 24 NGZF= 24
ions per type = 2
NGX,Y,Z is equivalent to a cutoff of 7.91, 7.91, 7.91 a.u.
NGXF,Y,Z is equivalent to a cutoff of 15.82, 15.82, 15.82 a.u.
SYSTEM = optical spectra SiO2 (72 atoms) new-2 f
POSCAR = optical spectra SiO2 (72 atoms) new-2 f
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal 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 = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 4.11 4.11 4.11*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL=-12 # of ELM steps
EDIFF = 0.1E-06 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 11 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 = 0.13E+47 mass= -0.145E-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 = 12.01
Ionic Valenz
ZVAL = 4.00
Atomic Wigner-Seitz radii
RWIGS = 0.77
virtual crystal weights
VCA = 1.00
NELECT = 8.0000 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 = 48 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.28E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 5.67 38.27
Fermi-wavevector in a.u.,A,eV,Ry = 1.457211 2.753730 28.891485 2.123464
Thomas-Fermi vector in A = 2.574039
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= 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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
RMM-DIIS sequential band-by-band
perform sub-space diagonalisation
before 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 5
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 : 400.00
volume of cell : 11.34
direct lattice vectors reciprocal lattice vectors
0.000000000 1.783360000 1.783360000 -0.280369639 0.280369639 0.280369639
1.783360000 0.000000000 1.783360000 0.280369639 -0.280369639 0.280369639
1.783360000 1.783360000 0.000000000 0.280369639 0.280369639 -0.280369639
length of vectors
2.522051899 2.522051899 2.522051899 0.485614460 0.485614460 0.485614460
k-points in units of 2pi/SCALE and weight: Automatic mesh
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0.17523102 -0.14018482 -0.10513861 0.006
0.00000000 0.03504620 0.10513861 0.006
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0.15770792 -0.12266172 -0.05256931 0.012
0.14018482 -0.10513861 -0.03504620 0.012
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0.21027723 -0.17523102 -0.07009241 0.012
0.19275413 -0.15770792 -0.05256931 0.012
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0.14018482 -0.10513861 -0.00000000 0.006
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0.21027723 -0.17523102 -0.03504620 0.012
0.19275413 -0.15770792 -0.01752310 0.012
0.17523102 -0.14018482 -0.00000000 0.006
0.00000000 0.03504620 0.21027723 0.006
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0.22780033 -0.15770792 -0.05256931 0.012
0.21027723 -0.14018482 -0.03504620 0.012
0.19275413 -0.12266172 -0.01752310 0.012
0.17523102 -0.10513861 -0.00000000 0.006
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0.26284654 -0.19275413 -0.01752310 0.012
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0.24532343 -0.14018482 0.00000000 0.006
0.28036964 -0.17523102 0.00000000 0.003
0.28036964 -0.14018482 0.00000000 0.001
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.000
0.06250000 0.00000000 0.00000000 0.002
0.12500000 0.00000000 0.00000000 0.002
0.18750000 0.00000000 0.00000000 0.002
0.25000000 0.00000000 0.00000000 0.002
0.31250000 0.00000000 0.00000000 0.002
0.37500000 0.00000000 0.00000000 0.002
0.43750000 0.00000000 0.00000000 0.002
0.50000000 0.00000000 0.00000000 0.001
0.06250000 0.06250000 0.00000000 0.001
0.12500000 0.06250000 0.00000000 0.006
0.18750000 0.06250000 0.00000000 0.006
0.25000000 0.06250000 0.00000000 0.006
0.31250000 0.06250000 0.00000000 0.006
0.37500000 0.06250000 0.00000000 0.006
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0.50000000 0.50000000 0.00000000 0.001
0.18750000 0.12500000 0.06250000 0.006
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0.50000000 0.37500000 0.12500000 0.006
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-0.25000000 0.50000000 0.25000000 0.001
position of ions in fractional coordinates (direct lattice)
0.37500000 0.37500000 0.37500000
0.62500000 0.62500000 0.62500000
position of ions in cartesian coordinates (Angst):
1.33752000 1.33752000 1.33752000
2.22920000 2.22920000 2.22920000
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 181
k-point 2 : 0.0625 0.0000 0.0000 plane waves: 181
k-point 3 : 0.1250 0.0000 0.0000 plane waves: 193
k-point 4 : 0.1875 0.0000 0.0000 plane waves: 193
k-point 5 : 0.2500 0.0000 0.0000 plane waves: 205
k-point 6 : 0.3125 0.0000 0.0000 plane waves: 205
k-point 7 : 0.3750 0.0000 0.0000 plane waves: 204
k-point 8 : 0.4375 0.0000 0.0000 plane waves: 210
k-point 9 : 0.5000 0.0000 0.0000 plane waves: 210
k-point 10 : 0.0625 0.0625 0.0000 plane waves: 189
k-point 11 : 0.1250 0.0625 0.0000 plane waves: 196
k-point 12 : 0.1875 0.0625 0.0000 plane waves: 200
k-point 13 : 0.2500 0.0625 0.0000 plane waves: 202
k-point 14 : 0.3125 0.0625 0.0000 plane waves: 205
k-point 15 : 0.3750 0.0625 0.0000 plane waves: 205
k-point 16 : 0.4375 0.0625 0.0000 plane waves: 205
k-point 17 : 0.5000 0.0625 0.0000 plane waves: 212
k-point 18 : -0.4375 0.0625 0.0000 plane waves: 208
k-point 19 : -0.3750 0.0625 0.0000 plane waves: 206
k-point 20 : -0.3125 0.0625 0.0000 plane waves: 203
k-point 21 : -0.2500 0.0625 0.0000 plane waves: 202
k-point 22 : -0.1875 0.0625 0.0000 plane waves: 198
k-point 23 : -0.1250 0.0625 0.0000 plane waves: 198
k-point 24 : -0.0625 0.0625 0.0000 plane waves: 188
k-point 25 : 0.1250 0.1250 0.0000 plane waves: 194
k-point 26 : 0.1875 0.1250 0.0000 plane waves: 198
k-point 27 : 0.2500 0.1250 0.0000 plane waves: 198
k-point 28 : 0.3125 0.1250 0.0000 plane waves: 202
k-point 29 : 0.3750 0.1250 0.0000 plane waves: 206
k-point 30 : 0.4375 0.1250 0.0000 plane waves: 205
k-point 31 : 0.5000 0.1250 0.0000 plane waves: 206
k-point 32 : -0.4375 0.1250 0.0000 plane waves: 206
k-point 33 : -0.3750 0.1250 0.0000 plane waves: 206
k-point 34 : -0.3125 0.1250 0.0000 plane waves: 208
k-point 35 : -0.2500 0.1250 0.0000 plane waves: 206
k-point 36 : -0.1875 0.1250 0.0000 plane waves: 204
k-point 37 : -0.1250 0.1250 0.0000 plane waves: 200
k-point 38 : 0.1875 0.1875 0.0000 plane waves: 202
k-point 39 : 0.2500 0.1875 0.0000 plane waves: 205
k-point 40 : 0.3125 0.1875 0.0000 plane waves: 208
k-point 41 : 0.3750 0.1875 0.0000 plane waves: 206
k-point 42 : 0.4375 0.1875 0.0000 plane waves: 206
k-point 43 : 0.5000 0.1875 0.0000 plane waves: 205
k-point 44 : -0.4375 0.1875 0.0000 plane waves: 206
k-point 45 : -0.3750 0.1875 0.0000 plane waves: 209
k-point 46 : -0.3125 0.1875 0.0000 plane waves: 209
k-point 47 : -0.2500 0.1875 0.0000 plane waves: 208
k-point 48 : -0.1875 0.1875 0.0000 plane waves: 208
k-point 49 : 0.2500 0.2500 0.0000 plane waves: 202
k-point 50 : 0.3125 0.2500 0.0000 plane waves: 209
k-point 51 : 0.3750 0.2500 0.0000 plane waves: 209
k-point 52 : 0.4375 0.2500 0.0000 plane waves: 208
k-point 53 : 0.5000 0.2500 0.0000 plane waves: 211
k-point 54 : -0.4375 0.2500 0.0000 plane waves: 208
k-point 55 : -0.3750 0.2500 0.0000 plane waves: 210
k-point 56 : -0.3125 0.2500 0.0000 plane waves: 204
k-point 57 : -0.2500 0.2500 0.0000 plane waves: 210
k-point 58 : 0.3125 0.3125 0.0000 plane waves: 206
k-point 59 : 0.3750 0.3125 0.0000 plane waves: 207
k-point 60 : 0.4375 0.3125 0.0000 plane waves: 208
k-point 61 : 0.5000 0.3125 0.0000 plane waves: 209
k-point 62 : -0.4375 0.3125 0.0000 plane waves: 210
k-point 63 : -0.3750 0.3125 0.0000 plane waves: 216
k-point 64 : -0.3125 0.3125 0.0000 plane waves: 212
k-point 65 : 0.3750 0.3750 0.0000 plane waves: 206
k-point 66 : 0.4375 0.3750 0.0000 plane waves: 209
k-point 67 : 0.5000 0.3750 0.0000 plane waves: 209
k-point 68 : -0.4375 0.3750 0.0000 plane waves: 210
k-point 69 : -0.3750 0.3750 0.0000 plane waves: 208
k-point 70 : 0.4375 0.4375 0.0000 plane waves: 206
k-point 71 : 0.5000 0.4375 0.0000 plane waves: 211
k-point 72 : -0.4375 0.4375 0.0000 plane waves: 208
k-point 73 : 0.5000 0.5000 0.0000 plane waves: 206
k-point 74 : 0.1875 0.1250 0.0625 plane waves: 201
k-point 75 : 0.2500 0.1250 0.0625 plane waves: 200
k-point 76 : 0.3125 0.1250 0.0625 plane waves: 204
k-point 77 : 0.3750 0.1250 0.0625 plane waves: 204
k-point 78 : 0.4375 0.1250 0.0625 plane waves: 206
k-point 79 : 0.5000 0.1250 0.0625 plane waves: 207
k-point 80 : -0.4375 0.1250 0.0625 plane waves: 212
k-point 81 : 0.2500 0.1875 0.0625 plane waves: 204
k-point 82 : 0.3125 0.1875 0.0625 plane waves: 201
k-point 83 : 0.3750 0.1875 0.0625 plane waves: 206
k-point 84 : 0.4375 0.1875 0.0625 plane waves: 205
k-point 85 : 0.5000 0.1875 0.0625 plane waves: 206
k-point 86 : -0.4375 0.1875 0.0625 plane waves: 207
k-point 87 : -0.3750 0.1875 0.0625 plane waves: 208
k-point 88 : -0.3125 0.1875 0.0625 plane waves: 207
k-point 89 : -0.2500 0.1875 0.0625 plane waves: 206
k-point 90 : -0.1875 0.1875 0.0625 plane waves: 206
k-point 91 : -0.1250 0.1875 0.0625 plane waves: 204
k-point 92 : 0.3125 0.2500 0.0625 plane waves: 209
k-point 93 : 0.3750 0.2500 0.0625 plane waves: 208
k-point 94 : 0.4375 0.2500 0.0625 plane waves: 206
k-point 95 : 0.5000 0.2500 0.0625 plane waves: 205
k-point 96 : -0.4375 0.2500 0.0625 plane waves: 207
k-point 97 : -0.3750 0.2500 0.0625 plane waves: 207
k-point 98 : -0.3125 0.2500 0.0625 plane waves: 206
k-point 99 : -0.2500 0.2500 0.0625 plane waves: 206
k-point ** : -0.1875 0.2500 0.0625 plane waves: 205
k-point ** : 0.3750 0.3125 0.0625 plane waves: 210
k-point ** : 0.4375 0.3125 0.0625 plane waves: 207
k-point ** : 0.5000 0.3125 0.0625 plane waves: 205
k-point ** : -0.4375 0.3125 0.0625 plane waves: 210
k-point ** : -0.3750 0.3125 0.0625 plane waves: 204
k-point ** : -0.3125 0.3125 0.0625 plane waves: 207
k-point ** : -0.2500 0.3125 0.0625 plane waves: 204
k-point ** : 0.4375 0.3750 0.0625 plane waves: 208
k-point ** : 0.5000 0.3750 0.0625 plane waves: 206
k-point ** : -0.4375 0.3750 0.0625 plane waves: 205
k-point ** : -0.3750 0.3750 0.0625 plane waves: 207
k-point ** : -0.3125 0.3750 0.0625 plane waves: 211
k-point ** : 0.5000 0.4375 0.0625 plane waves: 210
k-point ** : -0.4375 0.4375 0.0625 plane waves: 208
k-point ** : -0.3750 0.4375 0.0625 plane waves: 208
k-point ** : -0.4375 0.5000 0.0625 plane waves: 210
k-point ** : 0.3750 0.2500 0.1250 plane waves: 206
k-point ** : 0.4375 0.2500 0.1250 plane waves: 207
k-point ** : 0.5000 0.2500 0.1250 plane waves: 206
k-point ** : -0.4375 0.2500 0.1250 plane waves: 205
k-point ** : -0.3750 0.2500 0.1250 plane waves: 200
k-point ** : 0.4375 0.3125 0.1250 plane waves: 206
k-point ** : 0.5000 0.3125 0.1250 plane waves: 206
k-point ** : -0.4375 0.3125 0.1250 plane waves: 208
k-point ** : -0.3750 0.3125 0.1250 plane waves: 206
k-point ** : -0.3125 0.3125 0.1250 plane waves: 206
k-point ** : -0.2500 0.3125 0.1250 plane waves: 207
k-point ** : -0.1875 0.3125 0.1250 plane waves: 207
k-point ** : 0.5000 0.3750 0.1250 plane waves: 207
k-point ** : -0.4375 0.3750 0.1250 plane waves: 206
k-point ** : -0.3750 0.3750 0.1250 plane waves: 208
k-point ** : -0.3125 0.3750 0.1250 plane waves: 207
k-point ** : -0.2500 0.3750 0.1250 plane waves: 206
k-point ** : -0.4375 0.4375 0.1250 plane waves: 209
k-point ** : -0.3750 0.4375 0.1250 plane waves: 209
k-point ** : -0.3125 0.4375 0.1250 plane waves: 208
k-point ** : -0.3750 0.5000 0.1250 plane waves: 206
k-point ** : -0.4375 0.3750 0.1875 plane waves: 206
k-point ** : -0.3750 0.3750 0.1875 plane waves: 208
k-point ** : -0.3125 0.3750 0.1875 plane waves: 208
k-point ** : -0.3750 0.4375 0.1875 plane waves: 208
k-point ** : -0.3125 0.4375 0.1875 plane waves: 206
k-point ** : -0.2500 0.4375 0.1875 plane waves: 206
k-point ** : -0.3125 0.5000 0.1875 plane waves: 204
k-point ** : -0.2500 0.5000 0.2500 plane waves: 208
maximum and minimum number of plane-waves per node : 216 181
maximum number of plane-waves: 216
maximum index in each direction:
IXMAX= 4 IYMAX= 4 IZMAX= 4
IXMIN= -4 IYMIN= -4 IZMIN= -4
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 18 to avoid them
WARNING: aliasing errors must be expected set NGY to 18 to avoid them
WARNING: aliasing errors must be expected set NGZ to 18 to avoid them
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 32352. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 240. kBytes
fftplans : 174. kBytes
grid : 304. kBytes
one-center: 6. kBytes
wavefun : 1628. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 9 NGY = 9 NGZ = 9
(NGX = 24 NGY = 24 NGZ = 24)
gives a total of 729 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 8.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1368
Maximum index for augmentation-charges 587 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.789
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------