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 2023.04.15 02:03:09
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = (Cr) ,GW, quasi-shifts, hybrid HSE06
PREC = Normal
ENCUT = 265.681
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1e-08
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
LHFCALC = .TRUE.
HFSCREEN = 0.2
PRECFOCK = Normal
ALGO = Damped
TIME = 0.4
LMAXFOCK = 4
NKREDX = 1
NKREDY = 1
NKREDZ = 1
ISPIN = 1
INIWAV = 1
ISTART = 1
NBANDS = 60
ICHARG = 0
LWAVE = .TRUE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.18
NPAR = 4
POTCAR: PAW_PBE Cr_pv 02Aug2007
POTCAR: PAW_PBE Cr_pv 02Aug2007
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= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
-----------------------------------------------------------------------------
| |
| ----> 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 = 16.25
optimisation between [QCUT,QGAM] = [ 8.29, 16.58] = [ 19.24, 76.95] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
1 7 8.288 3.262 0.16E-03 0.36E-03 0.15E-06
1 7 8.288 5.741 0.42E-03 0.12E-02 0.30E-06
2 6 8.288 60.438 0.49E-03 0.61E-03 0.16E-06
2 6 8.288 55.380 0.48E-03 0.64E-03 0.16E-06
0 7 8.288 80.273 0.91E-04 0.29E-03 0.37E-07
0 7 8.288 36.654 0.73E-04 0.26E-03 0.33E-07
PAW_PBE Cr_pv 02Aug2007 :
energy of atom 1 EATOM=-1647.9177
kinetic energy error for atom= 0.1054 (will be added to EATOM!!)
POSCAR: (Cr) ,GW, quasi-shifts, hybrid HSE06
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-
LATTYP: Found a body centered cubic cell.
ALAT = 2.8218467000
Lattice vectors:
A1 = ( -1.4109233500, -1.4109233500, 1.4109233500)
A2 = ( -1.4109233500, 1.4109233500, -1.4109233500)
A3 = ( 1.4109233500, -1.4109233500, -1.4109233500)
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
body centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry 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
body centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry O_h .
Subroutine INISYM returns: Found 48 space group operations
(whereof 48 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 11.2349
direct lattice vectors reciprocal lattice vectors
-1.410923350 -1.410923350 1.410923350 -0.354377862 -0.354377862 0.000000000
-1.410923350 1.410923350 -1.410923350 -0.354377862 0.000000000 -0.354377862
1.410923350 -1.410923350 -1.410923350 0.000000000 -0.354377862 -0.354377862
length of vectors
2.443790928 2.443790928 2.443790928 0.501165978 0.501165978 0.501165978
position of ions in fractional coordinates (direct lattice)
0.000000000 0.000000000 0.000000000
ion indices of the primitive-cell ions
primitive index ion index
1 1
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 7 7 7
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
-0.050625409 -0.050625409 0.000000000 0.142857143 0.000000000 0.000000000
-0.050625409 0.000000000 -0.050625409 0.000000000 0.142857143 0.000000000
0.000000000 -0.050625409 -0.050625409 0.000000000 0.000000000 0.142857143
Length of vectors
0.071595140 0.071595140 0.071595140
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 20 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.142857 0.000000 0.000000 12.000000
0.285714 0.000000 0.000000 12.000000
0.428571 0.000000 0.000000 12.000000
0.142857 0.142857 0.000000 24.000000
0.285714 0.142857 0.000000 48.000000
0.428571 0.142857 -0.000000 24.000000
0.285714 0.285714 0.000000 24.000000
0.142857 0.142857 0.142857 8.000000
0.285714 0.142857 0.142857 24.000000
-0.142857 0.142857 0.142857 6.000000
0.285714 0.285714 0.142857 8.000000
-0.285714 0.285714 0.142857 24.000000
-0.428571 0.428571 0.142857 24.000000
-0.285714 0.428571 0.142857 24.000000
-0.428571 -0.428571 0.142857 24.000000
-0.285714 0.285714 0.285714 6.000000
-0.428571 0.428571 0.285714 24.000000
-0.428571 -0.428571 0.285714 8.000000
-0.428571 0.428571 0.428571 6.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
-0.050625 -0.050625 0.000000 12.000000
-0.101251 -0.101251 0.000000 12.000000
-0.151876 -0.151876 0.000000 12.000000
-0.101251 -0.050625 -0.050625 24.000000
-0.151876 -0.101251 -0.050625 48.000000
-0.202502 -0.151876 -0.050625 24.000000
-0.202502 -0.101251 -0.101251 24.000000
-0.101251 -0.101251 -0.101251 8.000000
-0.151876 -0.151876 -0.101251 24.000000
0.000000 0.000000 -0.101251 6.000000
-0.202502 -0.151876 -0.151876 8.000000
0.000000 0.050625 -0.151876 24.000000
0.000000 0.101251 -0.202502 24.000000
-0.050625 0.050625 -0.202502 24.000000
0.303752 0.101251 0.101251 24.000000
0.000000 0.000000 -0.202502 6.000000
0.000000 0.050625 -0.253127 24.000000
0.303752 0.050625 0.050625 8.000000
0.000000 0.000000 -0.303752 6.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 343 k-points in 1st BZ
the following 343 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.00291545 1 t-inv F
0.142857 0.000000 0.000000 0.00291545 2 t-inv F
0.285714 0.000000 0.000000 0.00291545 3 t-inv F
0.428571 0.000000 0.000000 0.00291545 4 t-inv F
0.142857 0.142857 0.000000 0.00291545 5 t-inv F
0.285714 0.142857 0.000000 0.00291545 6 t-inv F
0.428571 0.142857 -0.000000 0.00291545 7 t-inv F
0.285714 0.285714 0.000000 0.00291545 8 t-inv F
0.142857 0.142857 0.142857 0.00291545 9 t-inv F
0.285714 0.142857 0.142857 0.00291545 10 t-inv F
-0.142857 0.142857 0.142857 0.00291545 11 t-inv F
0.285714 0.285714 0.142857 0.00291545 12 t-inv F
-0.285714 0.285714 0.142857 0.00291545 13 t-inv F
-0.428571 0.428571 0.142857 0.00291545 14 t-inv F
-0.285714 0.428571 0.142857 0.00291545 15 t-inv F
-0.428571 -0.428571 0.142857 0.00291545 16 t-inv F
-0.285714 0.285714 0.285714 0.00291545 17 t-inv F
-0.428571 0.428571 0.285714 0.00291545 18 t-inv F
-0.428571 -0.428571 0.285714 0.00291545 19 t-inv F
-0.428571 0.428571 0.428571 0.00291545 20 t-inv F
-0.142857 0.000000 0.000000 0.00291545 2 t-inv F
0.000000 0.142857 0.000000 0.00291545 2 t-inv F
0.000000 -0.142857 0.000000 0.00291545 2 t-inv F
0.000000 0.000000 0.142857 0.00291545 2 t-inv F
0.000000 0.000000 -0.142857 0.00291545 2 t-inv F
0.142857 0.000000 -0.142857 0.00291545 2 t-inv F
-0.142857 0.000000 0.142857 0.00291545 2 t-inv F
0.142857 -0.142857 0.000000 0.00291545 2 t-inv F
-0.142857 0.142857 0.000000 0.00291545 2 t-inv F
0.000000 0.142857 -0.142857 0.00291545 2 t-inv F
0.000000 -0.142857 0.142857 0.00291545 2 t-inv F
-0.285714 0.000000 0.000000 0.00291545 3 t-inv F
0.000000 0.285714 0.000000 0.00291545 3 t-inv F
0.000000 -0.285714 0.000000 0.00291545 3 t-inv F
0.000000 0.000000 0.285714 0.00291545 3 t-inv F
0.000000 0.000000 -0.285714 0.00291545 3 t-inv F
0.285714 0.000000 -0.285714 0.00291545 3 t-inv F
-0.285714 0.000000 0.285714 0.00291545 3 t-inv F
0.285714 -0.285714 0.000000 0.00291545 3 t-inv F
-0.285714 0.285714 0.000000 0.00291545 3 t-inv F
0.000000 0.285714 -0.285714 0.00291545 3 t-inv F
0.000000 -0.285714 0.285714 0.00291545 3 t-inv F
-0.428571 0.000000 0.000000 0.00291545 4 t-inv F
0.000000 0.428571 0.000000 0.00291545 4 t-inv F
0.000000 -0.428571 0.000000 0.00291545 4 t-inv F
0.000000 0.000000 0.428571 0.00291545 4 t-inv F
0.000000 0.000000 -0.428571 0.00291545 4 t-inv F
0.428571 0.000000 -0.428571 0.00291545 4 t-inv F
-0.428571 0.000000 0.428571 0.00291545 4 t-inv F
0.428571 -0.428571 0.000000 0.00291545 4 t-inv F
-0.428571 0.428571 0.000000 0.00291545 4 t-inv F
0.000000 0.428571 -0.428571 0.00291545 4 t-inv F
0.000000 -0.428571 0.428571 0.00291545 4 t-inv F
-0.142857 -0.142857 -0.000000 0.00291545 5 t-inv F
0.000000 0.142857 0.142857 0.00291545 5 t-inv F
-0.000000 -0.142857 -0.142857 0.00291545 5 t-inv F
0.142857 0.000000 0.142857 0.00291545 5 t-inv F
-0.142857 -0.000000 -0.142857 0.00291545 5 t-inv F
0.285714 -0.000000 -0.142857 0.00291545 5 t-inv F
-0.285714 0.000000 0.142857 0.00291545 5 t-inv F
0.285714 -0.142857 -0.000000 0.00291545 5 t-inv F
-0.285714 0.142857 0.000000 0.00291545 5 t-inv F
0.285714 -0.142857 -0.142857 0.00291545 5 t-inv F
-0.285714 0.142857 0.142857 0.00291545 5 t-inv F
0.142857 0.142857 -0.285714 0.00291545 5 t-inv F
-0.142857 -0.142857 0.285714 0.00291545 5 t-inv F
0.142857 0.000000 -0.285714 0.00291545 5 t-inv F
-0.142857 -0.000000 0.285714 0.00291545 5 t-inv F
0.000000 0.142857 -0.285714 0.00291545 5 t-inv F
-0.000000 -0.142857 0.285714 0.00291545 5 t-inv F
-0.000000 0.285714 -0.142857 0.00291545 5 t-inv F
0.000000 -0.285714 0.142857 0.00291545 5 t-inv F
-0.142857 0.285714 -0.142857 0.00291545 5 t-inv F
0.142857 -0.285714 0.142857 0.00291545 5 t-inv F
-0.142857 0.285714 -0.000000 0.00291545 5 t-inv F
0.142857 -0.285714 0.000000 0.00291545 5 t-inv F
-0.285714 -0.142857 -0.000000 0.00291545 6 t-inv F
0.000000 0.285714 0.142857 0.00291545 6 t-inv F
-0.000000 -0.285714 -0.142857 0.00291545 6 t-inv F
0.142857 0.000000 0.285714 0.00291545 6 t-inv F
-0.142857 -0.000000 -0.285714 0.00291545 6 t-inv F
0.428571 -0.000000 -0.285714 0.00291545 6 t-inv F
-0.428571 0.000000 0.285714 0.00291545 6 t-inv F
0.428571 -0.142857 -0.000000 0.00291545 6 t-inv F
-0.428571 0.142857 0.000000 0.00291545 6 t-inv F
0.428571 -0.285714 -0.142857 0.00291545 6 t-inv F
-0.428571 0.285714 0.142857 0.00291545 6 t-inv F
0.142857 0.285714 -0.428571 0.00291545 6 t-inv F
-0.142857 -0.285714 0.428571 0.00291545 6 t-inv F
0.285714 0.000000 -0.428571 0.00291545 6 t-inv F
-0.285714 -0.000000 0.428571 0.00291545 6 t-inv F
0.000000 0.142857 -0.428571 0.00291545 6 t-inv F
-0.000000 -0.142857 0.428571 0.00291545 6 t-inv F
-0.000000 0.428571 -0.142857 0.00291545 6 t-inv F
0.000000 -0.428571 0.142857 0.00291545 6 t-inv F
-0.142857 0.428571 -0.285714 0.00291545 6 t-inv F
0.142857 -0.428571 0.285714 0.00291545 6 t-inv F
-0.285714 0.428571 -0.000000 0.00291545 6 t-inv F
0.285714 -0.428571 0.000000 0.00291545 6 t-inv F
-0.428571 0.142857 0.285714 0.00291545 6 t-inv F
0.428571 -0.142857 -0.285714 0.00291545 6 t-inv F
-0.428571 0.285714 0.000000 0.00291545 6 t-inv F
0.428571 -0.285714 -0.000000 0.00291545 6 t-inv F
-0.428571 0.000000 0.142857 0.00291545 6 t-inv F
0.428571 -0.000000 -0.142857 0.00291545 6 t-inv F
-0.142857 -0.000000 0.428571 0.00291545 6 t-inv F
0.142857 0.000000 -0.428571 0.00291545 6 t-inv F
-0.285714 -0.142857 0.428571 0.00291545 6 t-inv F
0.285714 0.142857 -0.428571 0.00291545 6 t-inv F
-0.000000 -0.285714 0.428571 0.00291545 6 t-inv F
0.000000 0.285714 -0.428571 0.00291545 6 t-inv F
0.285714 -0.428571 0.142857 0.00291545 6 t-inv F
-0.285714 0.428571 -0.142857 0.00291545 6 t-inv F
0.000000 -0.428571 0.285714 0.00291545 6 t-inv F
-0.000000 0.428571 -0.285714 0.00291545 6 t-inv F
0.142857 -0.428571 0.000000 0.00291545 6 t-inv F
-0.142857 0.428571 -0.000000 0.00291545 6 t-inv F
-0.285714 -0.000000 -0.142857 0.00291545 6 t-inv F
0.285714 0.000000 0.142857 0.00291545 6 t-inv F
-0.142857 -0.285714 -0.000000 0.00291545 6 t-inv F
0.142857 0.285714 0.000000 0.00291545 6 t-inv F
-0.000000 -0.142857 -0.285714 0.00291545 6 t-inv F
0.000000 0.142857 0.285714 0.00291545 6 t-inv F
-0.428571 -0.142857 0.000000 0.00291545 7 t-inv F
-0.000000 0.428571 0.142857 0.00291545 7 t-inv F
0.000000 -0.428571 -0.142857 0.00291545 7 t-inv F
0.142857 -0.000000 0.428571 0.00291545 7 t-inv F
-0.142857 0.000000 -0.428571 0.00291545 7 t-inv F
0.571429 0.000000 -0.428571 0.00291545 7 t-inv F
-0.571429 -0.000000 0.428571 0.00291545 7 t-inv F
0.571429 -0.428571 -0.142857 0.00291545 7 t-inv F
-0.571429 0.428571 0.142857 0.00291545 7 t-inv F
0.142857 0.428571 -0.571429 0.00291545 7 t-inv F
-0.142857 -0.428571 0.571429 0.00291545 7 t-inv F
-0.000000 0.142857 -0.571429 0.00291545 7 t-inv F
0.000000 -0.142857 0.571429 0.00291545 7 t-inv F
-0.428571 0.571429 0.000000 0.00291545 7 t-inv F
0.428571 -0.571429 -0.000000 0.00291545 7 t-inv F
-0.571429 0.142857 0.428571 0.00291545 7 t-inv F
0.571429 -0.142857 -0.428571 0.00291545 7 t-inv F
-0.571429 -0.000000 0.142857 0.00291545 7 t-inv F
0.571429 0.000000 -0.142857 0.00291545 7 t-inv F
0.000000 -0.428571 0.571429 0.00291545 7 t-inv F
-0.000000 0.428571 -0.571429 0.00291545 7 t-inv F
0.142857 -0.571429 -0.000000 0.00291545 7 t-inv F
-0.142857 0.571429 0.000000 0.00291545 7 t-inv F
-0.285714 -0.285714 0.000000 0.00291545 8 t-inv F
0.000000 0.285714 0.285714 0.00291545 8 t-inv F
0.000000 -0.285714 -0.285714 0.00291545 8 t-inv F
0.285714 0.000000 0.285714 0.00291545 8 t-inv F
-0.285714 0.000000 -0.285714 0.00291545 8 t-inv F
0.571429 0.000000 -0.285714 0.00291545 8 t-inv F
-0.571429 0.000000 0.285714 0.00291545 8 t-inv F
0.571429 -0.285714 0.000000 0.00291545 8 t-inv F
-0.571429 0.285714 0.000000 0.00291545 8 t-inv F
0.571429 -0.285714 -0.285714 0.00291545 8 t-inv F
-0.571429 0.285714 0.285714 0.00291545 8 t-inv F
0.285714 0.285714 -0.571429 0.00291545 8 t-inv F
-0.285714 -0.285714 0.571429 0.00291545 8 t-inv F
0.285714 0.000000 -0.571429 0.00291545 8 t-inv F
-0.285714 0.000000 0.571429 0.00291545 8 t-inv F
0.000000 0.285714 -0.571429 0.00291545 8 t-inv F
0.000000 -0.285714 0.571429 0.00291545 8 t-inv F
0.000000 0.571429 -0.285714 0.00291545 8 t-inv F
0.000000 -0.571429 0.285714 0.00291545 8 t-inv F
-0.285714 0.571429 -0.285714 0.00291545 8 t-inv F
0.285714 -0.571429 0.285714 0.00291545 8 t-inv F
-0.285714 0.571429 0.000000 0.00291545 8 t-inv F
0.285714 -0.571429 0.000000 0.00291545 8 t-inv F
-0.142857 -0.142857 -0.142857 0.00291545 9 t-inv F
0.428571 -0.142857 -0.142857 0.00291545 9 t-inv F
-0.428571 0.142857 0.142857 0.00291545 9 t-inv F
0.142857 0.142857 -0.428571 0.00291545 9 t-inv F
-0.142857 -0.142857 0.428571 0.00291545 9 t-inv F
-0.142857 0.428571 -0.142857 0.00291545 9 t-inv F
0.142857 -0.428571 0.142857 0.00291545 9 t-inv F
-0.285714 -0.142857 -0.142857 0.00291545 10 t-inv F
0.142857 0.285714 0.142857 0.00291545 10 t-inv F
-0.142857 -0.285714 -0.142857 0.00291545 10 t-inv F
0.142857 0.142857 0.285714 0.00291545 10 t-inv F
-0.142857 -0.142857 -0.285714 0.00291545 10 t-inv F
0.571429 -0.142857 -0.285714 0.00291545 10 t-inv F
-0.571429 0.142857 0.285714 0.00291545 10 t-inv F
0.571429 -0.142857 -0.142857 0.00291545 10 t-inv F
-0.571429 0.142857 0.142857 0.00291545 10 t-inv F
0.571429 -0.285714 -0.142857 0.00291545 10 t-inv F
-0.571429 0.285714 0.142857 0.00291545 10 t-inv F
0.142857 0.285714 -0.571429 0.00291545 10 t-inv F
-0.142857 -0.285714 0.571429 0.00291545 10 t-inv F
0.285714 0.142857 -0.571429 0.00291545 10 t-inv F
-0.285714 -0.142857 0.571429 0.00291545 10 t-inv F
0.142857 0.142857 -0.571429 0.00291545 10 t-inv F
-0.142857 -0.142857 0.571429 0.00291545 10 t-inv F
-0.142857 0.571429 -0.142857 0.00291545 10 t-inv F
0.142857 -0.571429 0.142857 0.00291545 10 t-inv F
-0.142857 0.571429 -0.285714 0.00291545 10 t-inv F
0.142857 -0.571429 0.285714 0.00291545 10 t-inv F
-0.285714 0.571429 -0.142857 0.00291545 10 t-inv F
0.285714 -0.571429 0.142857 0.00291545 10 t-inv F
0.142857 -0.142857 -0.142857 0.00291545 11 t-inv F
0.142857 -0.142857 0.142857 0.00291545 11 t-inv F
-0.142857 0.142857 -0.142857 0.00291545 11 t-inv F
0.142857 0.142857 -0.142857 0.00291545 11 t-inv F
-0.142857 -0.142857 0.142857 0.00291545 11 t-inv F
-0.285714 -0.285714 -0.142857 0.00291545 12 t-inv F
0.142857 0.285714 0.285714 0.00291545 12 t-inv F
-0.142857 -0.285714 -0.285714 0.00291545 12 t-inv F
0.285714 0.142857 0.285714 0.00291545 12 t-inv F
-0.285714 -0.142857 -0.285714 0.00291545 12 t-inv F
0.714286 -0.285714 -0.285714 0.00291545 12 t-inv F
-0.714286 0.285714 0.285714 0.00291545 12 t-inv F
0.285714 -0.285714 -0.142857 0.00291545 13 t-inv F
0.142857 -0.285714 0.285714 0.00291545 13 t-inv F
-0.142857 0.285714 -0.285714 0.00291545 13 t-inv F
0.285714 0.142857 -0.285714 0.00291545 13 t-inv F
-0.285714 -0.142857 0.285714 0.00291545 13 t-inv F
0.142857 -0.142857 0.285714 0.00291545 13 t-inv F
-0.142857 0.142857 -0.285714 0.00291545 13 t-inv F
0.142857 -0.285714 -0.142857 0.00291545 13 t-inv F
-0.142857 0.285714 0.142857 0.00291545 13 t-inv F
0.142857 0.285714 -0.285714 0.00291545 13 t-inv F
-0.142857 -0.285714 0.285714 0.00291545 13 t-inv F
-0.285714 0.142857 -0.142857 0.00291545 13 t-inv F
0.285714 -0.142857 0.142857 0.00291545 13 t-inv F
0.142857 0.285714 -0.142857 0.00291545 13 t-inv F
-0.142857 -0.285714 0.142857 0.00291545 13 t-inv F
-0.285714 0.142857 0.285714 0.00291545 13 t-inv F
0.285714 -0.142857 -0.285714 0.00291545 13 t-inv F
0.285714 0.142857 -0.142857 0.00291545 13 t-inv F
-0.285714 -0.142857 0.142857 0.00291545 13 t-inv F
-0.142857 0.142857 0.285714 0.00291545 13 t-inv F
0.142857 -0.142857 -0.285714 0.00291545 13 t-inv F
0.285714 -0.285714 0.142857 0.00291545 13 t-inv F
-0.285714 0.285714 -0.142857 0.00291545 13 t-inv F
0.428571 -0.428571 -0.142857 0.00291545 14 t-inv F
0.142857 -0.428571 0.428571 0.00291545 14 t-inv F
-0.142857 0.428571 -0.428571 0.00291545 14 t-inv F
0.428571 0.142857 -0.428571 0.00291545 14 t-inv F
-0.428571 -0.142857 0.428571 0.00291545 14 t-inv F
0.142857 -0.142857 0.428571 0.00291545 14 t-inv F
-0.142857 0.142857 -0.428571 0.00291545 14 t-inv F
0.142857 -0.428571 -0.142857 0.00291545 14 t-inv F
-0.142857 0.428571 0.142857 0.00291545 14 t-inv F
0.142857 0.428571 -0.428571 0.00291545 14 t-inv F
-0.142857 -0.428571 0.428571 0.00291545 14 t-inv F
-0.428571 0.142857 -0.142857 0.00291545 14 t-inv F
0.428571 -0.142857 0.142857 0.00291545 14 t-inv F
0.142857 0.428571 -0.142857 0.00291545 14 t-inv F
-0.142857 -0.428571 0.142857 0.00291545 14 t-inv F
-0.428571 0.142857 0.428571 0.00291545 14 t-inv F
0.428571 -0.142857 -0.428571 0.00291545 14 t-inv F
0.428571 0.142857 -0.142857 0.00291545 14 t-inv F
-0.428571 -0.142857 0.142857 0.00291545 14 t-inv F
-0.142857 0.142857 0.428571 0.00291545 14 t-inv F
0.142857 -0.142857 -0.428571 0.00291545 14 t-inv F
0.428571 -0.428571 0.142857 0.00291545 14 t-inv F
-0.428571 0.428571 -0.142857 0.00291545 14 t-inv F
0.285714 -0.428571 -0.142857 0.00291545 15 t-inv F
0.142857 -0.285714 0.428571 0.00291545 15 t-inv F
-0.142857 0.285714 -0.428571 0.00291545 15 t-inv F
0.428571 0.142857 -0.285714 0.00291545 15 t-inv F
-0.428571 -0.142857 0.285714 0.00291545 15 t-inv F
0.285714 -0.142857 0.285714 0.00291545 15 t-inv F
-0.285714 0.142857 -0.285714 0.00291545 15 t-inv F
0.285714 0.285714 -0.428571 0.00291545 15 t-inv F
-0.285714 -0.285714 0.428571 0.00291545 15 t-inv F
0.428571 -0.285714 -0.285714 0.00291545 15 t-inv F
-0.428571 0.285714 0.285714 0.00291545 15 t-inv F
0.142857 0.428571 -0.285714 0.00291545 15 t-inv F
-0.142857 -0.428571 0.285714 0.00291545 15 t-inv F
0.285714 0.285714 -0.142857 0.00291545 15 t-inv F
-0.285714 -0.285714 0.142857 0.00291545 15 t-inv F
-0.285714 0.428571 -0.285714 0.00291545 15 t-inv F
0.285714 -0.428571 0.285714 0.00291545 15 t-inv F
-0.285714 0.142857 0.428571 0.00291545 15 t-inv F
0.285714 -0.142857 -0.428571 0.00291545 15 t-inv F
-0.142857 0.285714 0.285714 0.00291545 15 t-inv F
0.142857 -0.285714 -0.285714 0.00291545 15 t-inv F
0.428571 -0.285714 0.142857 0.00291545 15 t-inv F
-0.428571 0.285714 -0.142857 0.00291545 15 t-inv F
0.428571 0.428571 -0.142857 0.00291545 16 t-inv F
0.142857 -0.428571 -0.428571 0.00291545 16 t-inv F
-0.142857 0.428571 0.428571 0.00291545 16 t-inv F
-0.428571 0.142857 -0.428571 0.00291545 16 t-inv F
0.428571 -0.142857 0.428571 0.00291545 16 t-inv F
-0.714286 -0.142857 0.428571 0.00291545 16 t-inv F
0.714286 0.142857 -0.428571 0.00291545 16 t-inv F
-0.714286 0.428571 -0.142857 0.00291545 16 t-inv F
0.714286 -0.428571 0.142857 0.00291545 16 t-inv F
-0.714286 0.428571 0.428571 0.00291545 16 t-inv F
0.714286 -0.428571 -0.428571 0.00291545 16 t-inv F
-0.428571 -0.428571 0.714286 0.00291545 16 t-inv F
0.428571 0.428571 -0.714286 0.00291545 16 t-inv F
-0.428571 0.142857 0.714286 0.00291545 16 t-inv F
0.428571 -0.142857 -0.714286 0.00291545 16 t-inv F
0.142857 -0.428571 0.714286 0.00291545 16 t-inv F
-0.142857 0.428571 -0.714286 0.00291545 16 t-inv F
-0.142857 -0.714286 0.428571 0.00291545 16 t-inv F
0.142857 0.714286 -0.428571 0.00291545 16 t-inv F
0.428571 -0.714286 0.428571 0.00291545 16 t-inv F
-0.428571 0.714286 -0.428571 0.00291545 16 t-inv F
0.428571 -0.714286 -0.142857 0.00291545 16 t-inv F
-0.428571 0.714286 0.142857 0.00291545 16 t-inv F
0.285714 -0.285714 -0.285714 0.00291545 17 t-inv F
0.285714 -0.285714 0.285714 0.00291545 17 t-inv F
-0.285714 0.285714 -0.285714 0.00291545 17 t-inv F
0.285714 0.285714 -0.285714 0.00291545 17 t-inv F
-0.285714 -0.285714 0.285714 0.00291545 17 t-inv F
0.428571 -0.428571 -0.285714 0.00291545 18 t-inv F
0.285714 -0.428571 0.428571 0.00291545 18 t-inv F
-0.285714 0.428571 -0.428571 0.00291545 18 t-inv F
0.428571 0.285714 -0.428571 0.00291545 18 t-inv F
-0.428571 -0.285714 0.428571 0.00291545 18 t-inv F
0.285714 -0.285714 0.428571 0.00291545 18 t-inv F
-0.285714 0.285714 -0.428571 0.00291545 18 t-inv F
0.285714 -0.428571 -0.285714 0.00291545 18 t-inv F
-0.285714 0.428571 0.285714 0.00291545 18 t-inv F
0.285714 0.428571 -0.428571 0.00291545 18 t-inv F
-0.285714 -0.428571 0.428571 0.00291545 18 t-inv F
-0.428571 0.285714 -0.285714 0.00291545 18 t-inv F
0.428571 -0.285714 0.285714 0.00291545 18 t-inv F
0.285714 0.428571 -0.285714 0.00291545 18 t-inv F
-0.285714 -0.428571 0.285714 0.00291545 18 t-inv F
-0.428571 0.285714 0.428571 0.00291545 18 t-inv F
0.428571 -0.285714 -0.428571 0.00291545 18 t-inv F
0.428571 0.285714 -0.285714 0.00291545 18 t-inv F
-0.428571 -0.285714 0.285714 0.00291545 18 t-inv F
-0.285714 0.285714 0.428571 0.00291545 18 t-inv F
0.285714 -0.285714 -0.428571 0.00291545 18 t-inv F
0.428571 -0.428571 0.285714 0.00291545 18 t-inv F
-0.428571 0.428571 -0.285714 0.00291545 18 t-inv F
0.428571 0.428571 -0.285714 0.00291545 19 t-inv F
0.285714 -0.428571 -0.428571 0.00291545 19 t-inv F
-0.285714 0.428571 0.428571 0.00291545 19 t-inv F
-0.428571 0.285714 -0.428571 0.00291545 19 t-inv F
0.428571 -0.285714 0.428571 0.00291545 19 t-inv F
-0.571429 0.428571 0.428571 0.00291545 19 t-inv F
0.571429 -0.428571 -0.428571 0.00291545 19 t-inv F
0.428571 -0.428571 -0.428571 0.00291545 20 t-inv F
0.428571 -0.428571 0.428571 0.00291545 20 t-inv F
-0.428571 0.428571 -0.428571 0.00291545 20 t-inv F
0.428571 0.428571 -0.428571 0.00291545 20 t-inv F
-0.428571 -0.428571 0.428571 0.00291545 20 t-inv F
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 20 k-points in BZ NKDIM = 343 number of bands NBANDS= 60
number of dos NEDOS = 301 number of ions NIONS = 1
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 1000
max r-space proj IRMAX = 1321 max aug-charges IRDMAX= 3296
dimension x,y,z NGX = 10 NGY = 10 NGZ = 10
dimension x,y,z NGXF= 20 NGYF= 20 NGZF= 20
support grid NGXF= 20 NGYF= 20 NGZF= 20
ions per type = 1
NGX,Y,Z is equivalent to a cutoff of 6.80, 6.80, 6.80 a.u.
NGXF,Y,Z is equivalent to a cutoff of 13.61, 13.61, 13.61 a.u.
SYSTEM = (Cr) ,GW, quasi-shifts, hybrid HSE06
POSCAR = (Cr) ,GW, quasi-shifts, hybrid HSE06
Startparameter for this run:
NWRITE = 1 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
Electronic Relaxation 1
ENCUT = 265.7 eV 19.53 Ry 4.42 a.u. 3.25 3.25 3.25*2*pi/ulx,y,z
ENINI = 265.7 initial cutoff
ENAUG = 519.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-07 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 = 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 = 3 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= -0.136E-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 = 52.00
Ionic Valenz
ZVAL = 12.00
Atomic Wigner-Seitz radii
RWIGS = 1.18
virtual crystal weights
VCA = 1.00
NELECT = 12.0000 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 = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 53 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 = 0.42E-10 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.23 75.82
Fermi-wavevector in a.u.,A,eV,Ry = 1.673446 3.162355 38.102070 2.800423
Thomas-Fermi vector in A = 2.758416
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 = 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
EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
LHFCALC = T Hartree Fock is set to
LSYMGRAD= F symmetrize gradient (conserves proper symmetry)
PRECFOCK=normal Normal, Fast or Accurate (Low or Medium for compatibility)
LRHFCALC= F long range Hartree Fock
LRSCOR = F long range correlation only (use DFT for short range part)
LTHOMAS = F Thomas Fermi screening in HF
LMODELHF= F short range full HF, long range fraction AEXX
ENCUT4O = -1.0 cutoff for four orbital integrals eV
LMAXFOCK= 4 L truncation for augmentation on plane wave grid
LMAXFOCKAE= -1 L truncation for all-electron charge restoration on plane wave grid
NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration
LFOCKAEDFT= F apply the AE augmentation even for DFT
NKREDX = 1 reduce k-point grid by
NKREDY = 1 reduce k-point grid by
NKREDZ = 1 reduce k-point grid by
SHIFTRED= F shift reduced grid of Gamma
HFKIDENT= F idential grid for each k-point
ODDONLY = F use only odd q-grid points
EVENONLY= F use only even q-grid points
HFALPHA = -1.0000 decay constant for conv. correction
MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion
AEXX = 0.2500 exact exchange contribution
HFSCREEN= 0.2000 screening length (either q_TF or 0.3 A-1)
HFSCREENC= 0.2000 screening length for correlation (either q_TF or 0.3 A-1)
HFRCUT = 0.0000 spherical cutoff for potential kernel
ALDAX = 0.7500 LDA exchange part
AGGAX = 0.7500 GGA exchange part
ALDAC = 1.0000 LDA correlation
AGGAC = 1.0000 GGA correlation
NBANDSGWLOW= 1 first orbital included in HF term
ENCUTFOCK= -1.0 apply spherical cutoff to Coloumb kernel
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
Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
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 54
real space projection scheme for non local part
use partial core corrections
no Harris-corrections to forces
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 265.68
volume of cell : 11.23
direct lattice vectors reciprocal lattice vectors
-1.410923350 -1.410923350 1.410923350 -0.354377862 -0.354377862 0.000000000
-1.410923350 1.410923350 -1.410923350 -0.354377862 0.000000000 -0.354377862
1.410923350 -1.410923350 -1.410923350 0.000000000 -0.354377862 -0.354377862
length of vectors
2.443790928 2.443790928 2.443790928 0.501165978 0.501165978 0.501165978
old parameters found on file WAVECAR:
energy-cutoff : 265.68
volume of cell : 11.23
direct lattice vectors reciprocal lattice vectors
-1.410923350 -1.410923350 1.410923350 -0.354377862 -0.354377862 0.000000000
-1.410923350 1.410923350 -1.410923350 -0.354377862 0.000000000 -0.354377862
1.410923350 -1.410923350 -1.410923350 0.000000000 -0.354377862 -0.354377862
length of vectors
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.003
-0.05062541 -0.05062541 0.00000000 0.035
-0.10125082 -0.10125082 0.00000000 0.035
-0.15187623 -0.15187623 0.00000000 0.035
-0.10125082 -0.05062541 -0.05062541 0.070
-0.15187623 -0.10125082 -0.05062541 0.140
-0.20250164 -0.15187623 -0.05062541 0.070
-0.20250164 -0.10125082 -0.10125082 0.070
-0.10125082 -0.10125082 -0.10125082 0.023
-0.15187623 -0.15187623 -0.10125082 0.070
0.00000000 0.00000000 -0.10125082 0.017
-0.20250164 -0.15187623 -0.15187623 0.023
0.00000000 0.05062541 -0.15187623 0.070
0.00000000 0.10125082 -0.20250164 0.070
-0.05062541 0.05062541 -0.20250164 0.070
0.30375245 0.10125082 0.10125082 0.070
0.00000000 0.00000000 -0.20250164 0.017
0.00000000 0.05062541 -0.25312704 0.070
0.30375245 0.05062541 0.05062541 0.023
0.00000000 0.00000000 -0.30375245 0.017
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.003
0.14285714 0.00000000 0.00000000 0.035
0.28571429 0.00000000 0.00000000 0.035
0.42857143 0.00000000 0.00000000 0.035
0.14285714 0.14285714 0.00000000 0.070
0.28571429 0.14285714 0.00000000 0.140
0.42857143 0.14285714 -0.00000000 0.070
0.28571429 0.28571429 0.00000000 0.070
0.14285714 0.14285714 0.14285714 0.023
0.28571429 0.14285714 0.14285714 0.070
-0.14285714 0.14285714 0.14285714 0.017
0.28571429 0.28571429 0.14285714 0.023
-0.28571429 0.28571429 0.14285714 0.070
-0.42857143 0.42857143 0.14285714 0.070
-0.28571429 0.42857143 0.14285714 0.070
-0.42857143 -0.42857143 0.14285714 0.070
-0.28571429 0.28571429 0.28571429 0.017
-0.42857143 0.42857143 0.28571429 0.070
-0.42857143 -0.42857143 0.28571429 0.023
-0.42857143 0.42857143 0.42857143 0.017
position of ions in fractional coordinates (direct lattice)
0.00000000 0.00000000 0.00000000
position of ions in cartesian coordinates (Angst):
0.00000000 0.00000000 0.00000000
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 135
k-point 2 : 0.1429 0.0000 0.0000 plane waves: 111
k-point 3 : 0.2857 0.0000 0.0000 plane waves: 111
k-point 4 : 0.4286 0.0000 0.0000 plane waves: 112
k-point 5 : 0.1429 0.1429 0.0000 plane waves: 109
k-point 6 : 0.2857 0.1429 0.0000 plane waves: 113
k-point 7 : 0.4286 0.1429-0.0000 plane waves: 110
k-point 8 : 0.2857 0.2857 0.0000 plane waves: 110
k-point 9 : 0.1429 0.1429 0.1429 plane waves: 107
k-point 10 : 0.2857 0.1429 0.1429 plane waves: 112
k-point 11 : -0.1429 0.1429 0.1429 plane waves: 112
k-point 12 : 0.2857 0.2857 0.1429 plane waves: 107
k-point 13 : -0.2857 0.2857 0.1429 plane waves: 108
k-point 14 : -0.4286 0.4286 0.1429 plane waves: 110
k-point 15 : -0.2857 0.4286 0.1429 plane waves: 108
k-point 16 : -0.4286-0.4286 0.1429 plane waves: 111
k-point 17 : -0.2857 0.2857 0.2857 plane waves: 112
k-point 18 : -0.4286 0.4286 0.2857 plane waves: 109
k-point 19 : -0.4286-0.4286 0.2857 plane waves: 110
k-point 20 : -0.4286 0.4286 0.4286 plane waves: 116
maximum and minimum number of plane-waves per node : 135 107
maximum number of plane-waves: 135
maximum index in each direction:
IXMAX= 3 IYMAX= 3 IZMAX= 3
IXMIN= -3 IYMIN= -3 IZMIN= -3
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 14 to avoid them
WARNING: aliasing errors must be expected set NGY to 14 to avoid them
WARNING: aliasing errors must be expected set NGZ to 14 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
Radii for the augmentation spheres in the non-local exchange
for species 1 augmentation radius 1.253 (default was 1.002)
energy cutoff for augmentation 1062.7
SETUP_FOCK is finished
total amount of memory used by VASP MPI-rank0 32926. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 388. kBytes
fftplans : 71. kBytes
grid : 144. kBytes
one-center: 15. kBytes
HF : 64. kBytes
wavefun : 2244. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 7 NGY = 7 NGZ = 7
(NGX = 20 NGY = 20 NGZ = 20)
gives a total of 343 points
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1243
Maximum index for augmentation-charges 749 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
First call to EWALD: gamma= 0.791
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1153373E+02 (-0.5202667E-01)
number of electron 12.0000135 magnetization
augmentation part 5.8906006 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 93.04380797
Ewald energy TEWEN = -1337.10363232
-Hartree energ DENC = -280.27794156
-exchange EXHF = 31.75504176
-V(xc)+E(xc) XCENC = 41.36240934
PAW double counting = 1490.54918106 -1533.27460373
entropy T*S EENTRO = -0.00796849
eigenvalues EBANDS = -159.86642713
atomic energy EATOM = 1642.28578088
---------------------------------------------------
free energy TOTEN = -11.53372986 eV
energy without entropy = -11.52576137 energy(sigma->0) = -11.53107370
exchange ACFDT corr. = 0.00500154 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4410216E-01 (-0.4301796E-01)
number of electron 12.0000135 magnetization
augmentation part 5.8720827 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 93.04380797
Ewald energy TEWEN = -1337.10363232
-Hartree energ DENC = -278.11137809
-exchange EXHF = 31.74351631
-V(xc)+E(xc) XCENC = 41.27905993
PAW double counting = 1511.17884004 -1553.73283723
entropy T*S EENTRO = -0.00686288
eigenvalues EBANDS = -162.15302104
atomic energy EATOM = 1642.28578088
---------------------------------------------------
free energy TOTEN = -11.57783202 eV
energy without entropy = -11.57096914 energy(sigma->0) = -11.57554440
exchange ACFDT corr. = 0.00083968 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3546013E-01 (-0.2758217E-01)
number of electron 12.0000135 magnetization
augmentation part 5.8634098 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 93.04380797
Ewald energy TEWEN = -1337.10363232
-Hartree energ DENC = -276.20080929
-exchange EXHF = 31.74640177
-V(xc)+E(xc) XCENC = 41.20587281
PAW double counting = 1537.95064669 -1580.37046548
entropy T*S EENTRO = -0.00407902
eigenvalues EBANDS = -164.16403232
atomic energy EATOM = 1642.28578088
---------------------------------------------------
free energy TOTEN = -11.61329215 eV
energy without entropy = -11.60921314 energy(sigma->0) = -11.61193248
exchange ACFDT corr. = 0.00353564 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2274694E-01 (-0.1743289E-01)
number of electron 12.0000135 magnetization
augmentation part 5.8621643 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 93.04380797
Ewald energy TEWEN = -1337.10363232
-Hartree energ DENC = -275.20271852
-exchange EXHF = 31.76420212
-V(xc)+E(xc) XCENC = 41.16803753
PAW double counting = 1563.92550540 -1606.30644232
entropy T*S EENTRO = -0.00132534
eigenvalues EBANDS = -165.20650083
atomic energy EATOM = 1642.28578088
---------------------------------------------------
free energy TOTEN = -11.63603909 eV
energy without entropy = -11.63471375 energy(sigma->0) = -11.63559731
exchange ACFDT corr. = 0.01471443 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1425005E-01 (-0.1061361E-01)
number of electron 12.0000135 magnetization
augmentation part 5.8643543 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 93.04380797
Ewald energy TEWEN = -1337.10363232
-Hartree energ DENC = -274.91256361
-exchange EXHF = 31.78710013
-V(xc)+E(xc) XCENC = 41.15753187
PAW double counting = 1586.40291409 -1628.81219438
entropy T*S EENTRO = 0.00057963
eigenvalues EBANDS = -165.49770843
atomic energy EATOM = 1642.28578088
---------------------------------------------------
free energy TOTEN = -11.65028915 eV
energy without entropy = -11.65086877 energy(sigma->0) = -11.65048236
exchange ACFDT corr. = 0.02330102 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8877019E-02 (-0.6346847E-02)
number of electron 12.0000135 magnetization
augmentation part 5.8670789 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 93.04380797
Ewald energy TEWEN = -1337.10363232
-Hartree energ DENC = -274.97659808
-exchange EXHF = 31.80939964
-V(xc)+E(xc) XCENC = 41.16056427
PAW double counting = 1604.77357937 -1647.23706616
entropy T*S EENTRO = 0.00151807
eigenvalues EBANDS = -165.41558137
atomic energy EATOM = 1642.28578088
---------------------------------------------------
free energy TOTEN = -11.65916617 eV
energy without entropy = -11.66068423 energy(sigma->0) = -11.65967219
exchange ACFDT corr. = 0.02069621 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5246309E-02 (-0.3475253E-02)
number of electron 12.0000135 magnetization
augmentation part 5.8690461 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 93.04380797
Ewald energy TEWEN = -1337.10363232
-Hartree energ DENC = -275.12746992
-exchange EXHF = 31.82785788
-V(xc)+E(xc) XCENC = 41.16686142
PAW double counting = 1619.22604636 -1661.74172877
entropy T*S EENTRO = 0.00144114
eigenvalues EBANDS = -165.24345405
atomic energy EATOM = 1642.28578088
---------------------------------------------------
free energy TOTEN = -11.66441247 eV
energy without entropy = -11.66585362 energy(sigma->0) = -11.66489286
exchange ACFDT corr. = 0.03366732 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2839506E-02 (-0.1859569E-02)
number of electron 12.0000135 magnetization
augmentation part 5.8700809 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 93.04380797
Ewald energy TEWEN = -1337.10363232
-Hartree energ DENC = -275.23869923
-exchange EXHF = 31.84099927
-V(xc)+E(xc) XCENC = 41.17150551
PAW double counting = 1630.27589700 -1672.83009578
entropy T*S EENTRO = 0.00089478
eigenvalues EBANDS = -165.11425643
atomic energy EATOM = 1642.28578088
---------------------------------------------------
free energy TOTEN = -11.66725198 eV
energy without entropy = -11.66814676 energy(sigma->0) = -11.66755024
exchange ACFDT corr. = 0.03255061 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------