vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex
MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.01.03 15:25:17
running on 60 total cores
distrk: each k-point on 60 cores, 1 groups
distr: one band on NCORE= 6 cores, 10 groups
--------------------------------------------------------------------------------------------------------
INCAR:
NPAR = 10
SYSTEM = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1096926_symmetrized.cif (VASP)
LORBIT = 10
PREC = Normal
ENCUT = 262.472
IBRION = -1
NSW = 0
ISIF = 0
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NWRITE = 1
NELM = 60
LHFCALC = .TRUE.
PRECFOCK = Normal
ALGO = Damped
TIME = 0.4
LMAXFOCK = 4
NKREDX = 1
NKREDY = 1
NKREDZ = 1
ISPIN = 1
INIWAV = 1
ISTART = 1
ICHARG = 0
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 2.35 1.44 1.34 0.99
NPAR = 60
POTCAR: PAW_PBE Cs_sv 08Apr2002
POTCAR: PAW_PBE In_d 06Sep2000
POTCAR: PAW_PBE Ag 02Apr2005
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE Cs_sv 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
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 = 5
number of lm-projection operators is LMMAX = 13
POTCAR: PAW_PBE In_d 06Sep2000
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 Ag 02Apr2005
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 Cl 06Sep2000
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
PAW_PBE Cs_sv 08Apr2002 :
energy of atom 1 EATOM= -555.6835
kinetic energy error for atom= 0.0137 (will be added to EATOM!!)
PAW_PBE In_d 06Sep2000 :
energy of atom 2 EATOM=-1576.8302
kinetic energy error for atom= 0.0468 (will be added to EATOM!!)
PAW_PBE Ag 02Apr2005 :
energy of atom 3 EATOM=-1037.2675
kinetic energy error for atom= 0.0573 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 4 EATOM= -409.7259
kinetic energy error for atom= 0.0483 (will be added to EATOM!!)
POSCAR: (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1
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 0.250 0.250 0.250- 5 3.71 8 3.71 10 3.71 6 3.71 8 3.71 9 3.71 6 3.71 7 3.71
10 3.71 5 3.71 7 3.71 9 3.71 3 4.54 3 4.54 3 4.54 3 4.54
2 0.750 0.750 0.750- 6 3.71 8 3.71 10 3.71 5 3.71 8 3.71 9 3.71 5 3.71 7 3.71
10 3.71 6 3.71 7 3.71 9 3.71 3 4.54 3 4.54 3 4.54 3 4.54
3 0.000 0.000 0.000- 5 2.55 6 2.55 7 2.55 8 2.55 9 2.55 10 2.55 2 4.54 2 4.54
2 4.54 1 4.54 1 4.54 1 4.54 2 4.54 1 4.54
4 0.500 0.500 0.500- 5 2.70 6 2.70 7 2.70 8 2.70 9 2.70 10 2.70
5 0.757 0.243 0.243- 3 2.55 4 2.70 1 3.71 2 3.71 2 3.71 1 3.71
6 0.243 0.757 0.757- 3 2.55 4 2.70 2 3.71 2 3.71 1 3.71 1 3.71
7 0.243 0.243 0.757- 3 2.55 4 2.70 1 3.71 2 3.71 2 3.71 1 3.71
8 0.757 0.757 0.243- 3 2.55 4 2.70 2 3.71 2 3.71 1 3.71 1 3.71
9 0.243 0.757 0.243- 3 2.55 4 2.70 1 3.71 2 3.71 2 3.71 1 3.71
10 0.757 0.243 0.757- 3 2.55 4 2.70 2 3.71 2 3.71 1 3.71 1 3.71
LATTYP: Found a face centered cubic cell.
ALAT = 10.4941994200
Lattice vectors:
A1 = ( 0.0000000000, 5.2470997100, 5.2470997100)
A2 = ( 5.2470997100, 0.0000000000, 5.2470997100)
A3 = ( 5.2470997100, 5.2470997100, 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 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
face 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 : 288.9269
direct lattice vectors reciprocal lattice vectors
0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737
5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737
5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737
length of vectors
7.420519573 7.420519573 7.420519573 0.165048398 0.165048398 0.165048398
position of ions in fractional coordinates (direct lattice)
0.250000000 0.250000000 0.250000000
0.750000000 0.750000000 0.750000000
0.000000000 0.000000000 0.000000000
0.500000000 0.500000000 0.500000000
0.757471780 0.242528220 0.242528220
0.242528220 0.757471780 0.757471780
0.242528220 0.242528220 0.757471780
0.757471780 0.757471780 0.242528220
0.242528220 0.757471780 0.242528220
0.757471780 0.242528220 0.757471780
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
----------------------------------------------------------------------------------------
KPOINTS: Explicit k-points
Read explicit list of k-points.
Found 43 k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 0.037037
0.333333 0.000000 0.000000 0.296296
0.333333 0.333333 0.000000 0.222222
-0.333333 0.333333 0.000000 0.444444
0.500000 0.250000 0.750000 0.000000
0.500000 0.281250 0.718750 0.000000
0.500000 0.312500 0.687500 0.000000
0.500000 0.343750 0.656250 0.000000
0.500000 0.375000 0.625000 0.000000
0.500000 0.406250 0.593750 0.000000
0.500000 0.437500 0.562500 0.000000
0.500000 0.468750 0.531250 0.000000
0.500000 0.500000 0.500000 0.000000
0.450000 0.450000 0.450000 0.000000
0.400000 0.400000 0.400000 0.000000
0.350000 0.350000 0.350000 0.000000
0.300000 0.300000 0.300000 0.000000
0.250000 0.250000 0.250000 0.000000
0.200000 0.200000 0.200000 0.000000
0.150000 0.150000 0.150000 0.000000
0.100000 0.100000 0.100000 0.000000
0.050000 0.050000 0.050000 0.000000
0.000000 0.000000 0.000000 0.000000
0.045455 0.000000 0.045455 0.000000
0.090909 0.000000 0.090909 0.000000
0.136364 0.000000 0.136364 0.000000
0.181818 0.000000 0.181818 0.000000
0.227273 0.000000 0.227273 0.000000
0.272727 0.000000 0.272727 0.000000
0.318182 0.000000 0.318182 0.000000
0.363636 0.000000 0.363636 0.000000
0.409091 0.000000 0.409091 0.000000
0.454545 0.000000 0.454545 0.000000
0.500000 0.000000 0.500000 0.000000
0.500000 0.050000 0.550000 0.000000
0.500000 0.100000 0.600000 0.000000
0.500000 0.150000 0.650000 0.000000
0.500000 0.200000 0.700000 0.000000
0.500000 0.250000 0.750000 0.000000
0.468750 0.281250 0.750000 0.000000
0.437500 0.312500 0.750000 0.000000
0.406250 0.343750 0.750000 0.000000
0.375000 0.375000 0.750000 0.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 0.037037
-0.031764 0.031764 0.031764 0.296296
0.000000 0.000000 0.063527 0.222222
0.063527 -0.063527 0.000000 0.444444
0.047645 0.095291 0.000000 0.000000
0.047645 0.089335 0.005956 0.000000
0.047645 0.083379 0.011911 0.000000
0.047645 0.077424 0.017867 0.000000
0.047645 0.071468 0.023823 0.000000
0.047645 0.065512 0.029778 0.000000
0.047645 0.059557 0.035734 0.000000
0.047645 0.053601 0.041690 0.000000
0.047645 0.047645 0.047645 0.000000
0.042881 0.042881 0.042881 0.000000
0.038116 0.038116 0.038116 0.000000
0.033352 0.033352 0.033352 0.000000
0.028587 0.028587 0.028587 0.000000
0.023823 0.023823 0.023823 0.000000
0.019058 0.019058 0.019058 0.000000
0.014294 0.014294 0.014294 0.000000
0.009529 0.009529 0.009529 0.000000
0.004765 0.004765 0.004765 0.000000
0.000000 0.000000 0.000000 0.000000
0.000000 0.008663 0.000000 0.000000
0.000000 0.017326 0.000000 0.000000
0.000000 0.025988 0.000000 0.000000
0.000000 0.034651 0.000000 0.000000
0.000000 0.043314 0.000000 0.000000
0.000000 0.051977 0.000000 0.000000
0.000000 0.060640 0.000000 0.000000
0.000000 0.069302 0.000000 0.000000
0.000000 0.077965 0.000000 0.000000
0.000000 0.086628 0.000000 0.000000
0.000000 0.095291 0.000000 0.000000
0.009529 0.095291 -0.000000 0.000000
0.019058 0.095291 0.000000 0.000000
0.028587 0.095291 -0.000000 0.000000
0.038116 0.095291 0.000000 0.000000
0.047645 0.095291 0.000000 0.000000
0.053601 0.089335 0.000000 0.000000
0.059557 0.083379 0.000000 0.000000
0.065512 0.077424 0.000000 0.000000
0.071468 0.071468 0.000000 0.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 66 k-points in 1st BZ
the following 66 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.03703704 1 t-inv F
0.333333 0.000000 0.000000 0.03703704 2 t-inv F
0.333333 0.333333 0.000000 0.03703704 3 t-inv F
-0.333333 0.333333 0.000000 0.03703704 4 t-inv F
0.500000 0.250000 0.750000 0.00000000 5 t-inv F
0.500000 0.281250 0.718750 0.00000000 6 t-inv F
0.500000 0.312500 0.687500 0.00000000 7 t-inv F
0.500000 0.343750 0.656250 0.00000000 8 t-inv F
0.500000 0.375000 0.625000 0.00000000 9 t-inv F
0.500000 0.406250 0.593750 0.00000000 10 t-inv F
0.500000 0.437500 0.562500 0.00000000 11 t-inv F
0.500000 0.468750 0.531250 0.00000000 12 t-inv F
0.500000 0.500000 0.500000 0.00000000 13 t-inv F
0.450000 0.450000 0.450000 0.00000000 14 t-inv F
0.400000 0.400000 0.400000 0.00000000 15 t-inv F
0.350000 0.350000 0.350000 0.00000000 16 t-inv F
0.300000 0.300000 0.300000 0.00000000 17 t-inv F
0.250000 0.250000 0.250000 0.00000000 18 t-inv F
0.200000 0.200000 0.200000 0.00000000 19 t-inv F
0.150000 0.150000 0.150000 0.00000000 20 t-inv F
0.100000 0.100000 0.100000 0.00000000 21 t-inv F
0.050000 0.050000 0.050000 0.00000000 22 t-inv F
0.000000 0.000000 0.000000 0.00000000 23 t-inv F
0.045455 0.000000 0.045455 0.00000000 24 t-inv F
0.090909 0.000000 0.090909 0.00000000 25 t-inv F
0.136364 0.000000 0.136364 0.00000000 26 t-inv F
0.181818 0.000000 0.181818 0.00000000 27 t-inv F
0.227273 0.000000 0.227273 0.00000000 28 t-inv F
0.272727 0.000000 0.272727 0.00000000 29 t-inv F
0.318182 0.000000 0.318182 0.00000000 30 t-inv F
0.363636 0.000000 0.363636 0.00000000 31 t-inv F
0.409091 0.000000 0.409091 0.00000000 32 t-inv F
0.454545 0.000000 0.454545 0.00000000 33 t-inv F
0.500000 0.000000 0.500000 0.00000000 34 t-inv F
0.500000 0.050000 0.550000 0.00000000 35 t-inv F
0.500000 0.100000 0.600000 0.00000000 36 t-inv F
0.500000 0.150000 0.650000 0.00000000 37 t-inv F
0.500000 0.200000 0.700000 0.00000000 38 t-inv F
0.500000 0.250000 0.750000 0.00000000 39 t-inv F
0.468750 0.281250 0.750000 0.00000000 40 t-inv F
0.437500 0.312500 0.750000 0.00000000 41 t-inv F
0.406250 0.343750 0.750000 0.00000000 42 t-inv F
0.375000 0.375000 0.750000 0.00000000 43 t-inv F
-0.333333 0.000000 0.000000 0.03703704 2 t-inv F
0.000000 0.333333 0.000000 0.03703704 2 t-inv F
0.000000 -0.333333 0.000000 0.03703704 2 t-inv F
0.000000 0.000000 0.333333 0.03703704 2 t-inv F
0.000000 0.000000 -0.333333 0.03703704 2 t-inv F
0.333333 0.333333 0.333333 0.03703704 2 t-inv F
-0.333333 -0.333333 -0.333333 0.03703704 2 t-inv F
-0.333333 -0.333333 0.000000 0.03703704 3 t-inv F
0.000000 0.333333 0.333333 0.03703704 3 t-inv F
0.000000 -0.333333 -0.333333 0.03703704 3 t-inv F
0.333333 0.000000 0.333333 0.03703704 3 t-inv F
-0.333333 0.000000 -0.333333 0.03703704 3 t-inv F
0.333333 -0.333333 0.000000 0.03703704 4 t-inv F
0.000000 -0.333333 0.333333 0.03703704 4 t-inv F
0.000000 0.333333 -0.333333 0.03703704 4 t-inv F
0.333333 0.000000 -0.333333 0.03703704 4 t-inv F
-0.333333 0.000000 0.333333 0.03703704 4 t-inv F
0.333333 0.333333 0.666667 0.03703704 4 t-inv F
-0.333333 -0.333333 -0.666667 0.03703704 4 t-inv F
-0.333333 -0.666667 -0.333333 0.03703704 4 t-inv F
0.333333 0.666667 0.333333 0.03703704 4 t-inv F
-0.666667 -0.333333 -0.333333 0.03703704 4 t-inv F
0.666667 0.333333 0.333333 0.03703704 4 t-inv F
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 43 k-points in BZ NKDIM = 66 number of bands NBANDS= 50
number of dos NEDOS = 301 number of ions NIONS = 10
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 27000
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4871
dimension x,y,z NGX = 30 NGY = 30 NGZ = 30
dimension x,y,z NGXF= 60 NGYF= 60 NGZF= 60
support grid NGXF= 60 NGYF= 60 NGZF= 60
ions per type = 2 1 1 6
NGX,Y,Z is equivalent to a cutoff of 6.72, 6.72, 6.72 a.u.
NGXF,Y,Z is equivalent to a cutoff of 13.44, 13.44, 13.44 a.u.
SYSTEM = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1
POSCAR = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1
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 = 262.5 eV 19.29 Ry 4.39 a.u. 9.80 9.80 9.80*2*pi/ulx,y,z
ENINI = 262.5 initial cutoff
ENAUG = 449.7 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-04 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 = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = 0.1E-03 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 0 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= -0.126E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 132.90114.82107.87 35.45
Ionic Valenz
ZVAL = 9.00 13.00 11.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 2.35 1.44 1.34 0.99
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 84.0000 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 = 0.50E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.89 194.98
Fermi-wavevector in a.u.,A,eV,Ry = 1.084523 2.049451 16.003027 1.176189
Thomas-Fermi vector in A = 2.220615
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 = 10 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
LIBXC = F Libxc
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
FOCKCORR= 1 mode to apply convergence corrections
LFOCKACE= T use Adeptively-Compressed-Exchange operator
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= 0.0000 screening length (either q_TF or 0.3 A-1)
HFSCREENC= 0.0000 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
ENCUTFOCK= -1.0 apply spherical cutoff to Coloumb kernel
NBANDSGWLOW= 1 first orbital included in HF term
NBLOCK_FOCK= 64 blocking factor in FOCK_ACC
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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 8
reciprocal 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 : 262.47
volume of cell : 288.93
direct lattice vectors reciprocal lattice vectors
0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737
5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737
5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737
length of vectors
7.420519573 7.420519573 7.420519573 0.165048398 0.165048398 0.165048398
old parameters found on file WAVECAR:
energy-cutoff : 262.47
volume of cell : 288.93
direct lattice vectors reciprocal lattice vectors
0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737
5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737
5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737
length of vectors
k-points in units of 2pi/SCALE and weight: Explicit k-points
0.00000000 0.00000000 0.00000000 0.037
-0.03176358 0.03176358 0.03176358 0.296
0.00000000 0.00000000 0.06352715 0.222
0.06352715 -0.06352715 0.00000000 0.444
0.04764537 0.09529074 0.00000000 0.000
0.04764537 0.08933507 0.00595567 0.000
0.04764537 0.08337940 0.01191134 0.000
0.04764537 0.07742372 0.01786701 0.000
0.04764537 0.07146805 0.02382268 0.000
0.04764537 0.06551238 0.02977836 0.000
0.04764537 0.05955671 0.03573403 0.000
0.04764537 0.05360104 0.04168970 0.000
0.04764537 0.04764537 0.04764537 0.000
0.04288083 0.04288083 0.04288083 0.000
0.03811629 0.03811629 0.03811629 0.000
0.03335176 0.03335176 0.03335176 0.000
0.02858722 0.02858722 0.02858722 0.000
0.02382268 0.02382268 0.02382268 0.000
0.01905815 0.01905815 0.01905815 0.000
0.01429361 0.01429361 0.01429361 0.000
0.00952907 0.00952907 0.00952907 0.000
0.00476454 0.00476454 0.00476454 0.000
0.00000000 0.00000000 0.00000000 0.000
0.00000000 0.00866279 0.00000000 0.000
0.00000000 0.01732559 0.00000000 0.000
0.00000000 0.02598838 0.00000000 0.000
0.00000000 0.03465118 0.00000000 0.000
0.00000000 0.04331397 0.00000000 0.000
0.00000000 0.05197677 0.00000000 0.000
0.00000000 0.06063956 0.00000000 0.000
0.00000000 0.06930236 0.00000000 0.000
0.00000000 0.07796515 0.00000000 0.000
0.00000000 0.08662795 0.00000000 0.000
0.00000000 0.09529074 0.00000000 0.000
0.00952907 0.09529074 -0.00000000 0.000
0.01905815 0.09529074 0.00000000 0.000
0.02858722 0.09529074 -0.00000000 0.000
0.03811629 0.09529074 0.00000000 0.000
0.04764537 0.09529074 0.00000000 0.000
0.05360104 0.08933507 0.00000000 0.000
0.05955671 0.08337940 0.00000000 0.000
0.06551238 0.07742372 0.00000000 0.000
0.07146805 0.07146805 0.00000000 0.000
k-points in reciprocal lattice and weights: Explicit k-points
0.00000000 0.00000000 0.00000000 0.037
0.33333330 0.00000000 0.00000000 0.296
0.33333330 0.33333330 0.00000000 0.222
-0.33333330 0.33333330 0.00000000 0.444
0.50000000 0.25000000 0.75000000 0.000
0.50000000 0.28125000 0.71875000 0.000
0.50000000 0.31250000 0.68750000 0.000
0.50000000 0.34375000 0.65625000 0.000
0.50000000 0.37500000 0.62500000 0.000
0.50000000 0.40625000 0.59375000 0.000
0.50000000 0.43750000 0.56250000 0.000
0.50000000 0.46875000 0.53125000 0.000
0.50000000 0.50000000 0.50000000 0.000
0.45000000 0.45000000 0.45000000 0.000
0.40000000 0.40000000 0.40000000 0.000
0.35000000 0.35000000 0.35000000 0.000
0.30000000 0.30000000 0.30000000 0.000
0.25000000 0.25000000 0.25000000 0.000
0.20000000 0.20000000 0.20000000 0.000
0.15000000 0.15000000 0.15000000 0.000
0.10000000 0.10000000 0.10000000 0.000
0.05000000 0.05000000 0.05000000 0.000
0.00000000 0.00000000 0.00000000 0.000
0.04545450 0.00000000 0.04545450 0.000
0.09090910 0.00000000 0.09090910 0.000
0.13636360 0.00000000 0.13636360 0.000
0.18181820 0.00000000 0.18181820 0.000
0.22727270 0.00000000 0.22727270 0.000
0.27272730 0.00000000 0.27272730 0.000
0.31818180 0.00000000 0.31818180 0.000
0.36363640 0.00000000 0.36363640 0.000
0.40909090 0.00000000 0.40909090 0.000
0.45454550 0.00000000 0.45454550 0.000
0.50000000 0.00000000 0.50000000 0.000
0.50000000 0.05000000 0.55000000 0.000
0.50000000 0.10000000 0.60000000 0.000
0.50000000 0.15000000 0.65000000 0.000
0.50000000 0.20000000 0.70000000 0.000
0.50000000 0.25000000 0.75000000 0.000
0.46875000 0.28125000 0.75000000 0.000
0.43750000 0.31250000 0.75000000 0.000
0.40625000 0.34375000 0.75000000 0.000
0.37500000 0.37500000 0.75000000 0.000
position of ions in fractional coordinates (direct lattice)
0.25000000 0.25000000 0.25000000
0.75000000 0.75000000 0.75000000
0.00000000 0.00000000 0.00000000
0.50000000 0.50000000 0.50000000
0.75747178 0.24252822 0.24252822
0.24252822 0.75747178 0.75747178
0.24252822 0.24252822 0.75747178
0.75747178 0.75747178 0.24252822
0.24252822 0.75747178 0.24252822
0.75747178 0.24252822 0.75747178
position of ions in cartesian coordinates (Angst):
2.62354985 2.62354985 2.62354985
7.87064956 7.87064956 7.87064956
0.00000000 0.00000000 0.00000000
5.24709971 5.24709971 5.24709971
2.54513951 5.24709971 5.24709971
7.94905991 5.24709971 5.24709971
5.24709971 5.24709971 2.54513951
5.24709971 5.24709971 7.94905991
5.24709971 2.54513951 5.24709971
5.24709971 7.94905991 5.24709971
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 2741
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 2788
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 2798
k-point 4 : -0.3333 0.3333 0.0000 plane waves: 2774
k-point 5 : 0.5000 0.2500 0.7500 plane waves: 2780
k-point 6 : 0.5000 0.2812 0.7188 plane waves: 2780
k-point 7 : 0.5000 0.3125 0.6875 plane waves: 2788
k-point 8 : 0.5000 0.3438 0.6562 plane waves: 2778
k-point 9 : 0.5000 0.3750 0.6250 plane waves: 2784
k-point 10 : 0.5000 0.4062 0.5938 plane waves: 2794
k-point 11 : 0.5000 0.4375 0.5625 plane waves: 2796
k-point 12 : 0.5000 0.4688 0.5312 plane waves: 2798
k-point 13 : 0.5000 0.5000 0.5000 plane waves: 2788
k-point 14 : 0.4500 0.4500 0.4500 plane waves: 2800
k-point 15 : 0.4000 0.4000 0.4000 plane waves: 2803
k-point 16 : 0.3500 0.3500 0.3500 plane waves: 2803
k-point 17 : 0.3000 0.3000 0.3000 plane waves: 2800
k-point 18 : 0.2500 0.2500 0.2500 plane waves: 2782
k-point 19 : 0.2000 0.2000 0.2000 plane waves: 2788
k-point 20 : 0.1500 0.1500 0.1500 plane waves: 2770
k-point 21 : 0.1000 0.1000 0.1000 plane waves: 2761
k-point 22 : 0.0500 0.0500 0.0500 plane waves: 2737
k-point 23 : 0.0000 0.0000 0.0000 plane waves: 2741
k-point 24 : 0.0455 0.0000 0.0455 plane waves: 2737
k-point 25 : 0.0909 0.0000 0.0909 plane waves: 2762
k-point 26 : 0.1364 0.0000 0.1364 plane waves: 2766
k-point 27 : 0.1818 0.0000 0.1818 plane waves: 2778
k-point 28 : 0.2273 0.0000 0.2273 plane waves: 2802
k-point 29 : 0.2727 0.0000 0.2727 plane waves: 2810
k-point 30 : 0.3182 0.0000 0.3182 plane waves: 2810
k-point 31 : 0.3636 0.0000 0.3636 plane waves: 2810
k-point 32 : 0.4091 0.0000 0.4091 plane waves: 2790
k-point 33 : 0.4545 0.0000 0.4545 plane waves: 2798
k-point 34 : 0.5000 0.0000 0.5000 plane waves: 2778
k-point 35 : 0.5000 0.0500 0.5500 plane waves: 2794
k-point 36 : 0.5000 0.1000 0.6000 plane waves: 2794
k-point 37 : 0.5000 0.1500 0.6500 plane waves: 2786
k-point 38 : 0.5000 0.2000 0.7000 plane waves: 2782
k-point 39 : 0.5000 0.2500 0.7500 plane waves: 2780
k-point 40 : 0.4688 0.2812 0.7500 plane waves: 2779
k-point 41 : 0.4375 0.3125 0.7500 plane waves: 2796
k-point 42 : 0.4062 0.3438 0.7500 plane waves: 2806
k-point 43 : 0.3750 0.3750 0.7500 plane waves: 2810
maximum and minimum number of plane-waves per node : 483 446
maximum number of plane-waves: 2810
maximum index in each direction:
IXMAX= 10 IYMAX= 9 IZMAX= 9
IXMIN= -10 IYMIN= -10 IZMIN= -10
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 42 to avoid them
WARNING: aliasing errors must be expected set NGY to 40 to avoid them
WARNING: aliasing errors must be expected set NGZ to 40 to avoid them
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
Radii for the augmentation spheres in the non-local exchange
for species 1 augmentation radius 1.414 (default was 1.131)
energy cutoff for augmentation 1049.9
for species 2 augmentation radius 1.347 (default was 1.077)
energy cutoff for augmentation 1049.9
for species 3 augmentation radius 1.406 (default was 1.125)
energy cutoff for augmentation 1049.9
for species 4 augmentation radius 1.176 (default was 0.941)
energy cutoff for augmentation 1049.9
real space projection operators:
total allocation : 1107.61 KBytes
max/ min on nodes : 191.55 181.31
Maximum index for augmentation-charges in exchange 194
SETUP_FOCK is finished
total amount of memory used by VASP MPI-rank0 49395. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 12464. kBytes
fftplans : 426. kBytes
grid : 448. kBytes
one-center: 31. kBytes
HF : 129. kBytes
nonlr-proj: 428. kBytes
wavefun : 5469. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 19 NGY = 19 NGZ = 19
(NGX = 60 NGY = 60 NGZ = 60)
gives a total of 6859 points
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 271 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
First call to EWALD: gamma= 0.268
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) :-0.4110569E+02 (-0.2282841E+00)
number of electron 84.0000199 magnetization
augmentation part 3.0157155 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.94566199
-exchange EXHF = 212.72750526
-V(xc)+E(xc) XCENC = 134.42374839
PAW double counting = 7277.35746523 -7215.28639296
entropy T*S EENTRO = 0.00356244
eigenvalues EBANDS = -601.94270830
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.10568677 eV
energy without entropy = -41.10924921 energy(sigma->0) = -41.10687425
exchange ACFDT corr. = 0.00024784 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1504215E+00 (-0.1198667E+00)
number of electron 84.0000199 magnetization
augmentation part 3.0518940 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1672.28786782
-exchange EXHF = 212.99610283
-V(xc)+E(xc) XCENC = 134.70054835
PAW double counting = 7541.04585243 -7478.55190497
entropy T*S EENTRO = 0.00353014
eigenvalues EBANDS = -596.71915910
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.25610826 eV
energy without entropy = -41.25963839 energy(sigma->0) = -41.25728497
exchange ACFDT corr. = 0.00019488 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8018696E-01 (-0.4526022E-01)
number of electron 84.0000199 magnetization
augmentation part 3.0716025 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1670.51635753
-exchange EXHF = 213.09943305
-V(xc)+E(xc) XCENC = 134.78015703
PAW double counting = 7898.18664574 -7835.11562216
entropy T*S EENTRO = 0.00350933
eigenvalues EBANDS = -599.33083908
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.33629522 eV
energy without entropy = -41.33980455 energy(sigma->0) = -41.33746500
exchange ACFDT corr. = 0.00015567 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3085039E-01 (-0.1706721E-01)
number of electron 84.0000198 magnetization
augmentation part 3.0904987 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1670.62747222
-exchange EXHF = 213.19563460
-V(xc)+E(xc) XCENC = 134.88755349
PAW double counting = 8183.47249844 -8120.12380941
entropy T*S EENTRO = 0.00349592
eigenvalues EBANDS = -599.73181743
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.36714561 eV
energy without entropy = -41.37064154 energy(sigma->0) = -41.36831092
exchange ACFDT corr. = 0.00013308 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1211232E-01 (-0.8666720E-02)
number of electron 84.0000198 magnetization
augmentation part 3.0960877 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1671.51135801
-exchange EXHF = 213.25354775
-V(xc)+E(xc) XCENC = 134.96537602
PAW double counting = 8361.55848322 -8298.10590662
entropy T*S EENTRO = 0.00348743
eigenvalues EBANDS = -599.09965382
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.37925793 eV
energy without entropy = -41.38274537 energy(sigma->0) = -41.38042041
exchange ACFDT corr. = 0.00011977 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6249986E-02 (-0.3667162E-02)
number of electron 84.0000198 magnetization
augmentation part 3.0991026 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1671.48464211
-exchange EXHF = 213.26751009
-V(xc)+E(xc) XCENC = 134.98132880
PAW double counting = 8455.85286552 -8392.34435665
entropy T*S EENTRO = 0.00348237
eigenvalues EBANDS = -599.21845859
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.38550792 eV
energy without entropy = -41.38899029 energy(sigma->0) = -41.38666871
exchange ACFDT corr. = 0.00011263 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2858327E-02 (-0.1867712E-02)
number of electron 84.0000198 magnetization
augmentation part 3.1007966 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1671.64117530
-exchange EXHF = 213.28256595
-V(xc)+E(xc) XCENC = 134.98912331
PAW double counting = 8498.05434294 -8434.53067863
entropy T*S EENTRO = 0.00347934
eigenvalues EBANDS = -599.10278448
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.38836625 eV
energy without entropy = -41.39184559 energy(sigma->0) = -41.38952603
exchange ACFDT corr. = 0.00010965 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1424683E-02 (-0.8367166E-03)
number of electron 84.0000198 magnetization
augmentation part 3.1018220 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1671.78065447
-exchange EXHF = 213.29761131
-V(xc)+E(xc) XCENC = 134.99338066
PAW double counting = 8517.25301568 -8453.72062176
entropy T*S EENTRO = 0.00347745
eigenvalues EBANDS = -598.99275928
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.38979093 eV
energy without entropy = -41.39326838 energy(sigma->0) = -41.39095008
exchange ACFDT corr. = 0.00010895 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6629225E-03 (-0.3979377E-03)
number of electron 84.0000198 magnetization
augmentation part 3.1033197 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1671.77197738
-exchange EXHF = 213.30740479
-V(xc)+E(xc) XCENC = 134.99170721
PAW double counting = 8529.55455396 -8466.00466880
entropy T*S EENTRO = 0.00347629
eigenvalues EBANDS = -599.02770867
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.39045385 eV
energy without entropy = -41.39393014 energy(sigma->0) = -41.39161262
exchange ACFDT corr. = 0.00010934 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3093700E-03 (-0.1835001E-03)
number of electron 84.0000198 magnetization
augmentation part 3.1047036 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1671.77778947
-exchange EXHF = 213.31373512
-V(xc)+E(xc) XCENC = 134.98967819
PAW double counting = 8539.56554724 -8475.99988227
entropy T*S EENTRO = 0.00347562
eigenvalues EBANDS = -599.04228590
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.39076322 eV
energy without entropy = -41.39423885 energy(sigma->0) = -41.39192176
exchange ACFDT corr. = 0.00011034 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1449784E-03 (-0.8403230E-04)
number of electron 84.0000198 magnetization
augmentation part 3.1051871 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1671.82789158
-exchange EXHF = 213.31863005
-V(xc)+E(xc) XCENC = 134.98971884
PAW double counting = 8547.74453429 -8484.16930912
entropy T*S EENTRO = 0.00347525
eigenvalues EBANDS = -599.00682390
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.39090820 eV
energy without entropy = -41.39438345 energy(sigma->0) = -41.39206662
exchange ACFDT corr. = 0.00011169 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6568333E-04 (-0.3829700E-04)
number of electron 84.0000198 magnetization
augmentation part 3.1055059 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1671.82872638
-exchange EXHF = 213.32133440
-V(xc)+E(xc) XCENC = 134.98933780
PAW double counting = 8554.28644634 -8490.70368915
entropy T*S EENTRO = 0.00347505
eigenvalues EBANDS = -599.01590974
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.39097388 eV
energy without entropy = -41.39444894 energy(sigma->0) = -41.39213224
exchange ACFDT corr. = 0.00011317 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2964930E-04 (-0.1741026E-04)
number of electron 84.0000198 magnetization
augmentation part 3.1059829 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1671.82528812
-exchange EXHF = 213.32311469
-V(xc)+E(xc) XCENC = 134.98909865
PAW double counting = 8559.02961509 -8495.44151348
entropy T*S EENTRO = 0.00347496
eigenvalues EBANDS = -599.02626300
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.39100353 eV
energy without entropy = -41.39447850 energy(sigma->0) = -41.39216186
exchange ACFDT corr. = 0.00011466 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1374078E-04 (-0.7823975E-05)
number of electron 84.0000198 magnetization
augmentation part 3.1061846 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1671.84537131
-exchange EXHF = 213.32465827
-V(xc)+E(xc) XCENC = 134.98959597
PAW double counting = 8561.89920027 -8498.30863739
entropy T*S EENTRO = 0.00347493
eigenvalues EBANDS = -599.01069564
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.39101728 eV
energy without entropy = -41.39449221 energy(sigma->0) = -41.39217559
exchange ACFDT corr. = 0.00011609 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6070608E-05 (-0.3628083E-05)
number of electron 84.0000198 magnetization
augmentation part 3.1062404 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1671.84802151
-exchange EXHF = 213.32579142
-V(xc)+E(xc) XCENC = 134.98973440
PAW double counting = 8563.43155400 -8499.83930375
entropy T*S EENTRO = 0.00347494
eigenvalues EBANDS = -599.01064076
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.39102335 eV
energy without entropy = -41.39449828 energy(sigma->0) = -41.39218166
exchange ACFDT corr. = 0.00011743 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
average scaling for gradient 1.1107
average (electrostatic) potential at core
the test charge radii are 1.1312 1.0774 1.1249 0.9406
(the norm of the test charge is 1.0000)
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E-fermi : 0.2618 XC(G=0): -6.7067 alpha+bet : -8.7441
Fermi energy: 0.2617622651
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k-point 3 : 0.3333 0.3333 0.0000
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k-point 4 : -0.3333 0.3333 0.0000
band No. band energies occupation
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k-point 5 : 0.5000 0.2500 0.7500
band No. band energies occupation
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k-point 6 : 0.5000 0.2812 0.7188
band No. band energies occupation
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k-point 7 : 0.5000 0.3125 0.6875
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k-point 8 : 0.5000 0.3438 0.6562
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42 -0.1535 2.01265
43 5.5933 0.00000
44 7.1701 0.00000
45 8.9877 0.00000
46 9.1874 0.00000
47 9.2553 0.00000
48 9.4345 0.00000
49 9.6105 0.00000
50 9.8212 0.00000
k-point 42 : 0.4062 0.3438 0.7500
band No. band energies occupation
1 -21.0955 2.00000
2 -21.0927 2.00000
3 -16.1488 2.00000
4 -16.1034 2.00000
5 -15.6968 2.00000
6 -15.3372 2.00000
7 -15.2834 2.00000
8 -15.2703 2.00000
9 -15.1916 2.00000
10 -15.1910 2.00000
11 -15.1909 2.00000
12 -14.3496 2.00000
13 -14.2594 2.00000
14 -7.0086 2.00000
15 -6.9732 2.00000
16 -6.9674 2.00000
17 -6.9419 2.00000
18 -6.9171 2.00000
19 -6.8961 2.00000
20 -5.9794 2.00000
21 -4.3017 2.00000
22 -4.0876 2.00000
23 -3.6782 2.00000
24 -3.3692 2.00000
25 -3.3197 2.00000
26 -3.0998 2.00000
27 -3.0374 2.00000
28 -3.0315 2.00000
29 -2.5107 2.00000
30 -2.3638 2.00000
31 -2.3296 2.00000
32 -2.1052 2.00000
33 -2.0546 2.00000
34 -2.0130 2.00000
35 -1.8846 2.00000
36 -1.8443 2.00000
37 -1.6985 2.00000
38 -1.3801 2.00000
39 -1.3717 2.00000
40 -1.3520 2.00000
41 -1.2662 2.00000
42 -0.4621 2.00000
43 5.5687 -0.00000
44 7.1455 0.00000
45 8.8721 0.00000
46 9.1452 0.00000
47 9.2358 0.00000
48 9.4410 0.00000
49 9.6065 0.00000
50 9.9033 0.00000
k-point 43 : 0.3750 0.3750 0.7500
band No. band energies occupation
1 -21.5072 2.00000
2 -21.5042 2.00000
3 -16.5606 2.00000
4 -16.5146 2.00000
5 -16.1086 2.00000
6 -15.7509 2.00000
7 -15.6947 2.00000
8 -15.6798 2.00000
9 -15.6032 2.00000
10 -15.6025 2.00000
11 -15.6024 2.00000
12 -14.7618 2.00000
13 -14.6701 2.00000
14 -7.4235 2.00000
15 -7.3850 2.00000
16 -7.3795 2.00000
17 -7.3521 2.00000
18 -7.3290 2.00000
19 -7.3071 2.00000
20 -6.3927 2.00000
21 -4.6245 2.00000
22 -4.6096 2.00000
23 -4.0855 2.00000
24 -3.7878 2.00000
25 -3.7146 2.00000
26 -3.4907 2.00000
27 -3.4592 2.00000
28 -3.4371 2.00000
29 -2.9280 2.00000
30 -2.7776 2.00000
31 -2.7529 2.00000
32 -2.5141 2.00000
33 -2.4634 2.00000
34 -2.3966 2.00000
35 -2.2859 2.00000
36 -2.2524 2.00000
37 -2.1292 2.00000
38 -1.7862 2.00000
39 -1.7812 2.00000
40 -1.7676 2.00000
41 -1.7106 2.00000
42 -0.8550 2.00000
43 5.5602 -0.00000
44 7.1358 0.00000
45 8.8525 0.00000
46 9.1322 0.00000
47 9.2459 0.00000
48 9.4538 0.00000
49 9.6917 0.00000
50 9.8007 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
15.596 -4.122 0.000 0.000 0.000 -0.000 -0.000 -0.000
-4.122 1.092 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.961 0.000 0.000 -0.979 -0.000 -0.000
0.000 -0.000 0.000 0.961 0.000 -0.000 -0.979 -0.000
0.000 -0.000 0.000 0.000 0.961 -0.000 -0.000 -0.979
-0.000 0.000 -0.979 -0.000 -0.000 0.871 0.000 0.000
-0.000 0.000 -0.000 -0.979 -0.000 0.000 0.871 0.000
-0.000 0.000 -0.000 -0.000 -0.979 0.000 0.000 0.871
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
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-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
2.988 2.233 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
2.233 1.734 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 2.027 -0.000 -0.000 0.005 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 0.000 -0.000 2.027 -0.000 -0.000 0.005 -0.000 -0.000 0.000 0.000 0.000 0.000
0.000 0.000 -0.000 -0.000 2.027 -0.000 -0.000 0.005 0.000 -0.000 -0.000 0.000 0.000
0.000 0.000 0.005 -0.000 -0.000 0.008 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 0.005 -0.000 0.000 0.008 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.005 0.000 0.000 0.008 -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 0.005 -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 0.005 -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 0.003 -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 0.005 -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 0.003
------------------------ aborting loop because EDIFF is reached ----------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 2.251 4.733 0.017 7.001
2 2.251 4.733 0.017 7.001
3 0.657 0.558 9.983 11.197
4 0.178 0.146 9.410 9.735
5 1.589 3.589 0.000 5.178
6 1.589 3.589 0.000 5.178
7 1.589 3.589 0.000 5.178
8 1.589 3.589 0.000 5.178
9 1.589 3.589 0.000 5.178
10 1.589 3.589 0.000 5.178
--------------------------------------------------
tot 14.871 31.705 19.427 66.002
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 262.47
volume of cell : 288.93
direct lattice vectors reciprocal lattice vectors
0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737
5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737
5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737
length of vectors
7.420519573 7.420519573 7.420519573 0.165048398 0.165048398 0.165048398
FORCES acting on ions:
Electron-Ion Ewald-Force Non-Local-Force
-----------------------------------------------------------------------------------------------
-.220E-03 -.867E-04 -.121E-03 -.132E-13 -.933E-14 -.229E-13 -.163E-18 -.217E-18 -.264E-18
0.221E-03 0.850E-04 0.119E-03 0.140E-13 0.933E-14 0.235E-13 0.705E-18 0.108E-18 0.603E-18
0.194E-05 0.120E-04 0.103E-04 0.111E-15 0.000E+00 0.580E-13 0.000E+00 -.529E-22 0.212E-21
-.844E-05 0.692E-05 0.634E-05 0.137E-13 -.142E-13 0.598E-20 0.106E-21 0.106E-21 0.159E-21
-.614E+02 -.508E-02 -.467E-02 0.624E+02 0.000E+00 -.518E-15 -.104E+01 -.867E-18 -.520E-17
0.614E+02 0.508E-02 0.467E-02 -.624E+02 0.000E+00 0.206E-15 0.104E+01 0.867E-18 0.694E-17
-.468E-02 -.611E-02 -.614E+02 -.116E-13 0.178E-14 0.624E+02 0.000E+00 -.867E-17 -.104E+01
0.467E-02 0.612E-02 0.614E+02 0.709E-14 0.888E-15 -.624E+02 0.000E+00 0.000E+00 0.104E+01
-.514E-02 -.614E+02 -.609E-02 -.119E-14 0.624E+02 -.348E-14 -.347E-17 -.104E+01 0.173E-17
0.514E-02 0.614E+02 0.610E-02 0.564E-14 -.624E+02 0.310E-14 -.173E-17 0.104E+01 -.694E-17
-----------------------------------------------------------------------------------------------
-.130E-04 0.255E-04 0.250E-04 -.733E-16 0.000E+00 -.748E-14 -.520E-17 0.000E+00 -.520E-17
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.62355 2.62355 2.62355 -0.000000 0.000000 -0.000000
7.87065 7.87065 7.87065 0.000000 0.000000 -0.000000
0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000
5.24710 5.24710 5.24710 0.000000 0.000000 -0.000000
2.54514 5.24710 5.24710 -0.276699 0.000000 -0.000000
7.94906 5.24710 5.24710 0.276699 0.000000 -0.000000
5.24710 5.24710 2.54514 0.000000 0.000000 -0.276699
5.24710 5.24710 7.94906 0.000000 0.000000 0.276699
5.24710 2.54514 5.24710 0.000000 -0.276699 -0.000000
5.24710 7.94906 5.24710 0.000000 0.276699 -0.000000
-----------------------------------------------------------------------------------
total drift: -0.000013 0.000026 0.000025
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -41.3910233457 eV
energy without entropy= -41.3944982846 energy(sigma->0) = -41.39218166
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 2.251 4.733 0.017 7.001
2 2.251 4.733 0.017 7.001
3 0.657 0.558 9.983 11.197
4 0.178 0.146 9.410 9.735
5 1.589 3.589 0.000 5.178
6 1.589 3.589 0.000 5.178
7 1.589 3.589 0.000 5.178
8 1.589 3.589 0.000 5.178
9 1.589 3.589 0.000 5.178
10 1.589 3.589 0.000 5.178
--------------------------------------------------
tot 14.871 31.705 19.427 66.002
total amount of memory used by VASP MPI-rank0 58046. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 12464. kBytes
fftplans : 426. kBytes
grid : 448. kBytes
one-center: 31. kBytes
HF : 129. kBytes
nonlr-proj: 1031. kBytes
wavefun : 5469. kBytes
fock_wrk : 8048. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 2257.282
User time (sec): 2251.588
System time (sec): 5.694
Elapsed time (sec): 2269.959
Maximum memory used (kb): 133600.
Average memory used (kb): N/A
Minor page faults: 15130
Major page faults: 51
Voluntary context switches: 77039