vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.05.17 23:18:14
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 = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
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
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
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 0.153 0.563 0.717- 8 1.50 3 1.62 7 1.86 6 1.87
2 0.362 0.645 0.709- 22 1.52 3 1.69 4 1.91
3 0.252 0.623 0.689- 1 1.62 2 1.69
4 0.403 0.671 0.529- 10 1.09 9 1.10 11 1.10 2 1.91
5 0.520 0.650 0.791- 21 1.08 13 1.11 12 1.11
6 0.157 0.377 0.740- 14 1.10 15 1.10 16 1.10 1 1.87
7 0.090 0.615 0.565- 19 1.10 18 1.10 17 1.10 1 1.86
8 0.117 0.629 0.841- 1 1.50
9 0.472 0.649 0.504- 4 1.10
10 0.388 0.771 0.493- 4 1.09
11 0.363 0.602 0.468- 4 1.10
12 0.530 0.759 0.779- 5 1.11
13 0.513 0.617 0.896- 5 1.11
14 0.089 0.339 0.752- 6 1.10
15 0.196 0.348 0.828- 6 1.10
16 0.187 0.329 0.652- 6 1.10
17 0.120 0.569 0.475- 7 1.10
18 0.094 0.724 0.553- 7 1.10
19 0.020 0.584 0.572- 7 1.10
20 0.362 0.768 0.834-
21 0.563 0.587 0.732- 5 1.08
22 0.392 0.502 0.737- 2 1.52
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.5000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 15.0000000000, 0.0000000000, 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
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1500.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.152786440 0.563186630 0.717451530
0.362385500 0.644808280 0.708573290
0.251504950 0.623378870 0.689004180
0.402675400 0.671033620 0.529017740
0.519678180 0.649725890 0.791299650
0.156797310 0.377476540 0.739807450
0.090307990 0.614596320 0.564922520
0.116612820 0.628776040 0.840697580
0.472327140 0.648645860 0.503718020
0.388009190 0.771162260 0.492571340
0.362518100 0.601873380 0.468341590
0.530451610 0.758776090 0.778675270
0.512805490 0.616866480 0.896457650
0.088588770 0.339168320 0.751969340
0.195704100 0.348188560 0.828330080
0.186659610 0.328534730 0.651953160
0.120366450 0.569369980 0.475155920
0.093684530 0.723798970 0.552710350
0.020394260 0.583836880 0.571769270
0.361578010 0.768307060 0.834098550
0.562647700 0.586628970 0.731716480
0.391828390 0.502251940 0.737147180
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
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.066666667 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.000000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 36
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 200000
max r-space proj IRMAX = 1519 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 160 NGYF= 100 NGZF= 100
support grid NGXF= 160 NGYF= 100 NGZF= 100
ions per type = 2 1 4 15
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -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 = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.514E-26a.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 = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 45.0000 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 = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.69E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 68.18 460.11
Fermi-wavevector in a.u.,A,eV,Ry = 0.508685 0.961274 3.520644 0.258760
Thomas-Fermi vector in A = 1.520821
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 13
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1500.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.05000000 0.00000000 0.250
0.00000000 0.00000000 0.05000000 0.250
0.00000000 0.05000000 0.05000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.15278644 0.56318663 0.71745153
0.36238550 0.64480828 0.70857329
0.25150495 0.62337887 0.68900418
0.40267540 0.67103362 0.52901774
0.51967818 0.64972589 0.79129965
0.15679731 0.37747654 0.73980745
0.09030799 0.61459632 0.56492252
0.11661282 0.62877604 0.84069758
0.47232714 0.64864586 0.50371802
0.38800919 0.77116226 0.49257134
0.36251810 0.60187338 0.46834159
0.53045161 0.75877609 0.77867527
0.51280549 0.61686648 0.89645765
0.08858877 0.33916832 0.75196934
0.19570410 0.34818856 0.82833008
0.18665961 0.32853473 0.65195316
0.12036645 0.56936998 0.47515592
0.09368453 0.72379897 0.55271035
0.02039426 0.58383688 0.57176927
0.36157801 0.76830706 0.83409855
0.56264770 0.58662897 0.73171648
0.39182839 0.50225194 0.73714718
position of ions in cartesian coordinates (Angst):
2.29179660 5.63186630 7.17451530
5.43578250 6.44808280 7.08573290
3.77257425 6.23378870 6.89004180
6.04013100 6.71033620 5.29017740
7.79517270 6.49725890 7.91299650
2.35195965 3.77476540 7.39807450
1.35461985 6.14596320 5.64922520
1.74919230 6.28776040 8.40697580
7.08490710 6.48645860 5.03718020
5.82013785 7.71162260 4.92571340
5.43777150 6.01873380 4.68341590
7.95677415 7.58776090 7.78675270
7.69208235 6.16866480 8.96457650
1.32883155 3.39168320 7.51969340
2.93556150 3.48188560 8.28330080
2.79989415 3.28534730 6.51953160
1.80549675 5.69369980 4.75155920
1.40526795 7.23798970 5.52710350
0.30591390 5.83836880 5.71769270
5.42367015 7.68307060 8.34098550
8.43971550 5.86628970 7.31716480
5.87742585 5.02251940 7.37147180
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 27261
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 27252
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 27252
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 27168
maximum and minimum number of plane-waves per node : 27261 27168
maximum number of plane-waves: 27261
maximum index in each direction:
IXMAX= 24 IYMAX= 16 IZMAX= 16
IXMIN= -24 IYMIN= -16 IZMIN= -16
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 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 99527. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1848. kBytes
fftplans : 14520. kBytes
grid : 37312. kBytes
one-center: 67. kBytes
wavefun : 15780. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 33 NGZ = 33
(NGX =160 NGY =100 NGZ =100)
gives a total of 53361 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 45.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1427
Maximum index for augmentation-charges 1097 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.155
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) : 0.2830743E+03 (-0.1138651E+04)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1275.22876945
-Hartree energ DENC = -2263.21743349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.90008562
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = 0.00478852
eigenvalues EBANDS = -273.66246599
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 283.07431715 eV
energy without entropy = 283.06952863 energy(sigma->0) = 283.07272097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3111095E+03 (-0.2972282E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1275.22876945
-Hartree energ DENC = -2263.21743349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.90008562
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.01800787
eigenvalues EBANDS = -584.74914993
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28.03516319 eV
energy without entropy = -28.01715532 energy(sigma->0) = -28.02916056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.8770092E+02 (-0.8727392E+02)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1275.22876945
-Hartree energ DENC = -2263.21743349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.90008562
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.03405932
eigenvalues EBANDS = -672.43402007
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.73608478 eV
energy without entropy = -115.70202546 energy(sigma->0) = -115.72473167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.6068864E+01 (-0.6029812E+01)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1275.22876945
-Hartree energ DENC = -2263.21743349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.90008562
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.05640868
eigenvalues EBANDS = -678.48053491
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.80494897 eV
energy without entropy = -121.74854029 energy(sigma->0) = -121.78614608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1851949E+00 (-0.1851293E+00)
number of electron 45.0000018 magnetization
augmentation part 1.2805723 magnetization
Broyden mixing:
rms(total) = 0.20191E+01 rms(broyden)= 0.20185E+01
rms(prec ) = 0.23612E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1275.22876945
-Hartree energ DENC = -2263.21743349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.90008562
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.05641892
eigenvalues EBANDS = -678.66571960
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.99014390 eV
energy without entropy = -121.93372499 energy(sigma->0) = -121.97133760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) : 0.1204142E+02 (-0.3251321E+01)
number of electron 45.0000017 magnetization
augmentation part 0.9996888 magnetization
Broyden mixing:
rms(total) = 0.10115E+01 rms(broyden)= 0.10113E+01
rms(prec ) = 0.11137E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2429
1.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1275.22876945
-Hartree energ DENC = -2358.71289065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.64182451
PAW double counting = 1907.31526178 -1877.31998485
entropy T*S EENTRO = -0.05641868
eigenvalues EBANDS = -575.88875992
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.94872831 eV
energy without entropy = -109.89230963 energy(sigma->0) = -109.92992208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.1511676E+01 (-0.4665158E+00)
number of electron 45.0000017 magnetization
augmentation part 0.9326545 magnetization
Broyden mixing:
rms(total) = 0.49610E+00 rms(broyden)= 0.49599E+00
rms(prec ) = 0.55144E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3464
1.3464 1.3464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1275.22876945
-Hartree energ DENC = -2402.47562550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.58464960
PAW double counting = 2995.14095618 -2965.31742170
entropy T*S EENTRO = -0.05641877
eigenvalues EBANDS = -533.38543145
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.43705215 eV
energy without entropy = -108.38063338 energy(sigma->0) = -108.41824589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) : 0.5192695E+00 (-0.4413373E-01)
number of electron 45.0000017 magnetization
augmentation part 0.9468508 magnetization
Broyden mixing:
rms(total) = 0.18125E+00 rms(broyden)= 0.18124E+00
rms(prec ) = 0.22231E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5192
2.2903 1.1337 1.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1275.22876945
-Hartree energ DENC = -2422.37952059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.02696646
PAW double counting = 3453.42792524 -3423.58391072
entropy T*S EENTRO = -0.05641873
eigenvalues EBANDS = -514.42506382
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.91778266 eV
energy without entropy = -107.86136393 energy(sigma->0) = -107.89897642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.1766958E+00 (-0.1995380E-01)
number of electron 45.0000017 magnetization
augmentation part 0.9386716 magnetization
Broyden mixing:
rms(total) = 0.47285E-01 rms(broyden)= 0.47256E-01
rms(prec ) = 0.79972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4075
2.1841 1.0192 1.0192 1.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1275.22876945
-Hartree energ DENC = -2442.36496792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.26945603
PAW double counting = 3739.27647493 -3709.45207868
entropy T*S EENTRO = -0.05641863
eigenvalues EBANDS = -495.48579210
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.74108687 eV
energy without entropy = -107.68466825 energy(sigma->0) = -107.72228066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.1141412E-01 (-0.1369544E-02)
number of electron 45.0000017 magnetization
augmentation part 0.9378401 magnetization
Broyden mixing:
rms(total) = 0.31021E-01 rms(broyden)= 0.31019E-01
rms(prec ) = 0.58974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6532
2.4934 2.4934 1.1126 1.1126 1.0543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1275.22876945
-Hartree energ DENC = -2446.32721777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36026916
PAW double counting = 3711.51378958 -3681.66533584
entropy T*S EENTRO = -0.05641858
eigenvalues EBANDS = -491.62699879
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.72967275 eV
energy without entropy = -107.67325417 energy(sigma->0) = -107.71086655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.9416813E-02 (-0.2403960E-02)
number of electron 45.0000017 magnetization
augmentation part 0.9397588 magnetization
Broyden mixing:
rms(total) = 0.19814E-01 rms(broyden)= 0.19806E-01
rms(prec ) = 0.32442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5636
2.6230 2.6230 1.0815 1.0815 0.9863 0.9863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1275.22876945
-Hartree energ DENC = -2455.27031903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.61452509
PAW double counting = 3679.87551813 -3649.98880782
entropy T*S EENTRO = -0.05641856
eigenvalues EBANDS = -482.96699324
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.72025593 eV
energy without entropy = -107.66383738 energy(sigma->0) = -107.70144975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) :-0.2318488E-02 (-0.4449456E-03)
number of electron 45.0000017 magnetization
augmentation part 0.9370376 magnetization
Broyden mixing:
rms(total) = 0.10782E-01 rms(broyden)= 0.10777E-01
rms(prec ) = 0.21879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6055
3.1074 2.5566 1.3132 1.3132 0.9208 1.0136 1.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1275.22876945
-Hartree energ DENC = -2457.26766681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.65978889
PAW double counting = 3673.93147723 -3644.04884225
entropy T*S EENTRO = -0.05641857
eigenvalues EBANDS = -481.01315240
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.72257442 eV
energy without entropy = -107.66615585 energy(sigma->0) = -107.70376823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5482747E-02 (-0.3493762E-03)
number of electron 45.0000017 magnetization
augmentation part 0.9370140 magnetization
Broyden mixing:
rms(total) = 0.75822E-02 rms(broyden)= 0.75803E-02
rms(prec ) = 0.13627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6849
3.7861 2.4344 1.9181 0.8795 1.1549 1.1549 1.0757 1.0757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1275.22876945
-Hartree energ DENC = -2459.74652131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.69739675
PAW double counting = 3668.14822198 -3638.26192309
entropy T*S EENTRO = -0.05641862
eigenvalues EBANDS = -478.58105238
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.72805717 eV
energy without entropy = -107.67163855 energy(sigma->0) = -107.70925096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.5076047E-02 (-0.1077814E-03)
number of electron 45.0000017 magnetization
augmentation part 0.9368376 magnetization
Broyden mixing:
rms(total) = 0.35641E-02 rms(broyden)= 0.35634E-02
rms(prec ) = 0.74484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8272
5.0959 2.4465 2.4465 1.1226 1.1226 1.1443 0.9089 1.0786 1.0786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1275.22876945
-Hartree energ DENC = -2461.29171149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.71707336
PAW double counting = 3668.37623695 -3638.49161763
entropy T*S EENTRO = -0.05641866
eigenvalues EBANDS = -477.05893525
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.73313322 eV
energy without entropy = -107.67671455 energy(sigma->0) = -107.71432700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4876403E-02 (-0.4262464E-04)
number of electron 45.0000017 magnetization
augmentation part 0.9369989 magnetization
Broyden mixing:
rms(total) = 0.25501E-02 rms(broyden)= 0.25495E-02
rms(prec ) = 0.46690E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9392
5.9573 2.7310 2.4596 1.8592 1.1695 1.1695 1.0782 1.0782 0.9548 0.9344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1275.22876945
-Hartree energ DENC = -2461.87129335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.71066747
PAW double counting = 3668.48023061 -3638.59630282
entropy T*S EENTRO = -0.05641868
eigenvalues EBANDS = -476.47713234
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.73800962 eV
energy without entropy = -107.68159094 energy(sigma->0) = -107.71920339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4255047E-02 (-0.4212236E-04)
number of electron 45.0000017 magnetization
augmentation part 0.9367517 magnetization
Broyden mixing:
rms(total) = 0.16845E-02 rms(broyden)= 0.16840E-02
rms(prec ) = 0.27221E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0153
6.4052 3.5493 2.3310 2.3310 1.1105 1.1105 1.2427 1.0968 1.0968 1.0011
0.8939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1275.22876945
-Hartree energ DENC = -2461.98147761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.70235246
PAW double counting = 3670.84707815 -3640.96331132
entropy T*S EENTRO = -0.05641867
eigenvalues EBANDS = -476.36272717
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.74226467 eV
energy without entropy = -107.68584600 energy(sigma->0) = -107.72345844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1876315E-02 (-0.1968738E-04)
number of electron 45.0000017 magnetization
augmentation part 0.9367647 magnetization
Broyden mixing:
rms(total) = 0.89276E-03 rms(broyden)= 0.89264E-03
rms(prec ) = 0.13898E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0448
6.9392 3.8527 2.3495 2.3495 1.6518 1.1399 1.1399 1.0909 1.0909 1.0082
1.0082 0.9164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1275.22876945
-Hartree energ DENC = -2462.01007849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.69860731
PAW double counting = 3671.55046420 -3641.66605464
entropy T*S EENTRO = -0.05641865
eigenvalues EBANDS = -476.33290020
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.74414098 eV
energy without entropy = -107.68772233 energy(sigma->0) = -107.72533476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.6465125E-03 (-0.8387720E-05)
number of electron 45.0000017 magnetization
augmentation part 0.9369268 magnetization
Broyden mixing:
rms(total) = 0.87366E-03 rms(broyden)= 0.87302E-03
rms(prec ) = 0.11445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0937
7.1126 4.3375 2.5086 2.5086 1.6266 1.6266 1.1435 1.1435 1.0550 1.0550
1.2191 0.9119 0.9688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1275.22876945
-Hartree energ DENC = -2461.99612380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.69702240
PAW double counting = 3670.67861902 -3640.79382872
entropy T*S EENTRO = -0.05641864
eigenvalues EBANDS = -476.34629724
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.74478749 eV
energy without entropy = -107.68836885 energy(sigma->0) = -107.72598128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.3278342E-03 (-0.4720733E-05)
number of electron 45.0000017 magnetization
augmentation part 0.9367554 magnetization
Broyden mixing:
rms(total) = 0.51621E-03 rms(broyden)= 0.51568E-03
rms(prec ) = 0.65720E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1476
7.7365 5.1135 2.8368 2.5397 2.0088 1.4263 1.1118 1.1118 1.1494 1.1494
1.0043 1.0043 0.8922 0.9818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1275.22876945
-Hartree energ DENC = -2462.01110654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.69800773
PAW double counting = 3670.63279056 -3640.74837316
entropy T*S EENTRO = -0.05641863
eigenvalues EBANDS = -476.33225478
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.74511533 eV
energy without entropy = -107.68869670 energy(sigma->0) = -107.72630912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.8792901E-04 (-0.9664164E-06)
number of electron 45.0000017 magnetization
augmentation part 0.9368003 magnetization
Broyden mixing:
rms(total) = 0.19422E-03 rms(broyden)= 0.19404E-03
rms(prec ) = 0.29137E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1545
7.9227 5.3773 2.9837 2.4401 2.2597 1.6383 1.0966 1.0966 1.2405 1.2405
1.0443 1.0443 0.9065 1.0130 1.0130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1275.22876945
-Hartree energ DENC = -2461.99691676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.69717970
PAW double counting = 3670.41011577 -3640.52556375
entropy T*S EENTRO = -0.05641862
eigenvalues EBANDS = -476.34583909
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.74520326 eV
energy without entropy = -107.68878463 energy(sigma->0) = -107.72639705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4974866E-04 (-0.4098076E-06)
number of electron 45.0000017 magnetization
augmentation part 0.9368307 magnetization
Broyden mixing:
rms(total) = 0.92082E-04 rms(broyden)= 0.91937E-04
rms(prec ) = 0.14722E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1580
8.0904 5.5540 3.2702 2.3250 2.3250 2.1526 1.4180 1.0967 1.0967 1.1446
1.1446 0.8982 0.9886 0.9886 1.0173 1.0173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1275.22876945
-Hartree energ DENC = -2462.00234875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.69723649
PAW double counting = 3670.43022488 -3640.54570766
entropy T*S EENTRO = -0.05641862
eigenvalues EBANDS = -476.34047884
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.74525301 eV
energy without entropy = -107.68883438 energy(sigma->0) = -107.72644680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1881949E-04 (-0.1403662E-06)
number of electron 45.0000017 magnetization
augmentation part 0.9368361 magnetization
Broyden mixing:
rms(total) = 0.12057E-03 rms(broyden)= 0.12054E-03
rms(prec ) = 0.15028E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1733
8.1213 5.7999 3.4628 2.5701 2.5701 1.8119 1.8119 1.1086 1.1086 1.2477
1.2477 1.0489 1.0489 0.8948 1.0905 1.0013 1.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1275.22876945
-Hartree energ DENC = -2462.00515506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.69718902
PAW double counting = 3670.44240347 -3640.55788189
entropy T*S EENTRO = -0.05641862
eigenvalues EBANDS = -476.33764825
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.74527183 eV
energy without entropy = -107.68885320 energy(sigma->0) = -107.72646562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.8932368E-05 (-0.7832218E-07)
number of electron 45.0000017 magnetization
augmentation part 0.9368361 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1275.22876945
-Hartree energ DENC = -2462.00608320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.69718036
PAW double counting = 3670.50697842 -3640.62249494
entropy T*S EENTRO = -0.05641862
eigenvalues EBANDS = -476.33668227
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.74528076 eV
energy without entropy = -107.68886214 energy(sigma->0) = -107.72647455
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.4280 2 -93.1646 3 -79.3130 4 -57.4420 5 -58.5480
6 -57.3147 7 -57.2266 8 -39.4508 9 -41.1871 10 -41.1867
11 -41.1654 12 -41.5620 13 -41.5179 14 -41.1556 15 -41.0969
16 -41.1015 17 -41.0410 18 -41.0164 19 -41.0916 20 -39.4432
21 -41.7920 22 -39.8912
E-fermi : -4.4826 XC(G=0): -1.8182 alpha+bet : -0.9131
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3386 2.00000
2 -16.6827 2.00000
3 -16.5247 2.00000
4 -16.1486 2.00000
5 -16.0123 2.00000
6 -12.8897 2.00000
7 -10.5420 2.00000
8 -9.7469 2.00000
9 -9.6263 2.00000
10 -9.5504 2.00000
11 -9.3209 2.00000
12 -9.1015 2.00000
13 -9.0456 2.00000
14 -8.9520 2.00000
15 -8.7742 2.00000
16 -8.4210 2.00000
17 -7.9813 2.00000
18 -7.9094 2.00000
19 -6.8645 2.00000
20 -6.7722 2.00000
21 -5.8954 2.00000
22 -5.8284 2.00000
23 -4.4827 1.00134
24 -0.3184 -0.00000
25 0.1556 -0.00000
26 0.2490 -0.00000
27 0.5415 -0.00000
28 0.6494 -0.00000
29 0.9215 0.00000
30 1.1046 0.00000
31 1.2095 0.00000
32 1.4325 0.00000
33 1.4636 0.00000
34 1.5560 0.00000
35 1.6145 0.00000
36 1.7373 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -23.3386 2.00000
2 -16.6827 2.00000
3 -16.5246 2.00000
4 -16.1486 2.00000
5 -16.0123 2.00000
6 -12.8896 2.00000
7 -10.5421 2.00000
8 -9.7471 2.00000
9 -9.6263 2.00000
10 -9.5504 2.00000
11 -9.3209 2.00000
12 -9.1015 2.00000
13 -9.0455 2.00000
14 -8.9520 2.00000
15 -8.7740 2.00000
16 -8.4211 2.00000
17 -7.9809 2.00000
18 -7.9093 2.00000
19 -6.8651 2.00000
20 -6.7725 2.00000
21 -5.8959 2.00000
22 -5.8277 2.00000
23 -4.4822 0.99713
24 -0.0353 -0.00000
25 0.0820 -0.00000
26 0.3058 -0.00000
27 0.4981 -0.00000
28 0.6931 -0.00000
29 0.7246 -0.00000
30 0.7728 -0.00000
31 1.0001 0.00000
32 1.2543 0.00000
33 1.3282 0.00000
34 1.5086 0.00000
35 1.6316 0.00000
36 1.8233 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -23.3386 2.00000
2 -16.6827 2.00000
3 -16.5247 2.00000
4 -16.1486 2.00000
5 -16.0123 2.00000
6 -12.8896 2.00000
7 -10.5421 2.00000
8 -9.7470 2.00000
9 -9.6264 2.00000
10 -9.5503 2.00000
11 -9.3210 2.00000
12 -9.1014 2.00000
13 -9.0455 2.00000
14 -8.9520 2.00000
15 -8.7740 2.00000
16 -8.4209 2.00000
17 -7.9813 2.00000
18 -7.9090 2.00000
19 -6.8637 2.00000
20 -6.7724 2.00000
21 -5.8952 2.00000
22 -5.8280 2.00000
23 -4.4830 1.00318
24 -0.1306 -0.00000
25 -0.0949 -0.00000
26 0.3619 -0.00000
27 0.4553 -0.00000
28 0.6318 -0.00000
29 0.7827 -0.00000
30 0.9332 0.00000
31 1.1669 0.00000
32 1.2847 0.00000
33 1.4539 0.00000
34 1.5904 0.00000
35 1.6479 0.00000
36 1.7774 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -23.3384 2.00000
2 -16.6826 2.00000
3 -16.5246 2.00000
4 -16.1485 2.00000
5 -16.0123 2.00000
6 -12.8896 2.00000
7 -10.5421 2.00000
8 -9.7469 2.00000
9 -9.6263 2.00000
10 -9.5501 2.00000
11 -9.3209 2.00000
12 -9.1012 2.00000
13 -9.0453 2.00000
14 -8.9518 2.00000
15 -8.7737 2.00000
16 -8.4208 2.00000
17 -7.9808 2.00000
18 -7.9088 2.00000
19 -6.8642 2.00000
20 -6.7725 2.00000
21 -5.8954 2.00000
22 -5.8270 2.00000
23 -4.4824 0.99835
24 0.0079 -0.00000
25 0.1485 -0.00000
26 0.2819 -0.00000
27 0.5142 -0.00000
28 0.6572 -0.00000
29 0.7471 -0.00000
30 0.9012 0.00000
31 0.9295 0.00000
32 0.9865 0.00000
33 1.1090 0.00000
34 1.2086 0.00000
35 1.4116 0.00000
36 1.5365 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
19.498 27.210 0.002 0.001 0.007 0.004 0.002 0.013
27.210 37.976 0.003 0.001 0.010 0.006 0.003 0.019
0.002 0.003 4.339 -0.000 0.002 8.093 -0.000 0.004
0.001 0.001 -0.000 4.338 -0.001 -0.000 8.092 -0.002
0.007 0.010 0.002 -0.001 4.344 0.004 -0.002 8.102
0.004 0.006 8.093 -0.000 0.004 15.105 -0.000 0.007
0.002 0.003 -0.000 8.092 -0.002 -0.000 15.104 -0.004
0.013 0.019 0.004 -0.002 8.102 0.007 -0.004 15.121
total augmentation occupancy for first ion, spin component: 1
9.222 -4.324 0.604 -0.604 1.718 -0.250 0.265 -0.727
-4.324 2.158 -0.431 0.407 -1.235 0.164 -0.172 0.485
0.604 -0.431 4.341 -0.256 0.511 -1.188 0.106 -0.259
-0.604 0.407 -0.256 4.106 -0.193 0.106 -1.072 0.099
1.718 -1.235 0.511 -0.193 5.078 -0.259 0.097 -1.610
-0.250 0.164 -1.188 0.106 -0.259 0.340 -0.043 0.111
0.265 -0.172 0.106 -1.072 0.097 -0.043 0.290 -0.041
-0.727 0.485 -0.259 0.099 -1.610 0.111 -0.041 0.530
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 4.76040 4.76040 4.76040
Ewald 617.51627 297.70703 360.00446 238.21341 -148.14413 80.94860
Hartree 861.82212 770.73775 829.44899 174.39551 -112.72858 83.52158
E(xc) -160.73424 -161.37780 -161.41651 0.12739 0.04389 -0.04363
Local -1878.59727 -1490.95892 -1618.17055 -406.65604 262.18800 -169.27536
n-local -10.45684 -10.28113 -9.50695 -0.19788 -0.63110 -0.59875
augment -3.92896 -3.16484 -3.13199 -0.22113 0.11927 0.07000
Kinetic 568.49630 588.65725 592.70409 -5.23637 -3.42391 6.44965
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.1222148 -3.9202596 -5.3080768 0.4248812 -2.5765590 1.0720758
in kB -1.1986580 -4.1873007 -5.6696535 0.4538233 -2.7520696 1.1451037
external PRESSURE = -3.6852041 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1500.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.120E+03 0.694E+01 -.698E+02 -.121E+03 -.735E+01 0.691E+02 0.134E+01 0.375E+00 0.707E+00 -.193E-03 -.534E-04 0.251E-04
-.929E+02 -.332E+02 -.641E+02 0.934E+02 0.292E+02 0.603E+02 -.677E+00 0.457E+01 0.433E+01 0.411E-03 0.737E-04 -.735E-05
-.439E+00 -.607E+02 -.107E+02 0.109E+01 0.693E+02 0.388E+00 0.834E+00 -.810E+01 0.105E+02 0.458E-04 0.832E-04 -.498E-04
-.648E+02 -.240E+02 0.728E+02 0.646E+02 0.237E+02 -.696E+02 -.147E-01 0.446E+00 -.293E+01 0.268E-03 0.119E-04 0.570E-04
-.753E+02 -.137E+01 -.323E+02 0.742E+02 0.157E+01 0.324E+02 0.137E+01 0.570E+00 0.912E+00 0.730E-04 0.157E-04 -.173E-04
0.398E+02 0.917E+02 -.297E+02 -.395E+02 -.886E+02 0.294E+02 -.349E+00 -.302E+01 0.310E+00 -.113E-03 -.337E-04 -.735E-04
0.100E+03 -.249E+02 0.620E+02 -.988E+02 0.242E+02 -.596E+02 -.180E+01 0.646E+00 -.241E+01 -.113E-03 -.439E-04 0.195E-04
0.289E+02 -.190E+02 -.411E+02 -.301E+02 0.203E+02 0.436E+02 0.105E+01 -.135E+01 -.248E+01 -.235E-04 -.124E-04 -.136E-04
-.627E+02 0.868E+01 0.287E+02 0.680E+02 -.975E+01 -.296E+02 -.514E+01 0.111E+01 0.136E+01 0.524E-04 0.459E-05 0.101E-04
-.726E+00 -.590E+02 0.328E+02 -.482E+00 0.645E+02 -.349E+02 0.113E+01 -.512E+01 0.188E+01 0.705E-04 -.260E-04 0.330E-04
0.140E+02 0.331E+02 0.507E+02 -.171E+02 -.365E+02 -.537E+02 0.293E+01 0.337E+01 0.302E+01 0.688E-04 0.143E-04 0.125E-04
-.275E+02 -.548E+02 -.192E+01 0.280E+02 0.597E+02 0.131E+01 -.777E+00 -.536E+01 0.600E+00 0.146E-04 -.741E-04 0.313E-05
-.129E+02 0.155E+02 -.567E+02 0.123E+02 -.170E+02 0.615E+02 0.519E+00 0.164E+01 -.523E+01 0.437E-04 0.305E-04 -.800E-04
0.606E+02 0.343E+02 -.117E+02 -.656E+02 -.363E+02 0.123E+02 0.499E+01 0.191E+01 -.601E+00 -.565E-04 -.146E-04 -.197E-04
-.216E+02 0.319E+02 -.520E+02 0.245E+02 -.333E+02 0.564E+02 -.286E+01 0.147E+01 -.432E+01 -.113E-04 0.176E-05 -.264E-04
-.152E+02 0.451E+02 0.419E+02 0.174E+02 -.475E+02 -.461E+02 -.220E+01 0.242E+01 0.426E+01 -.194E-04 -.152E-04 0.135E-05
-.250E+01 0.200E+02 0.614E+02 0.463E+01 -.222E+02 -.658E+02 -.218E+01 0.215E+01 0.439E+01 -.270E-04 -.146E-04 -.132E-05
0.185E+02 -.624E+02 0.178E+02 -.183E+02 0.677E+02 -.184E+02 -.262E+00 -.535E+01 0.637E+00 -.293E-04 0.138E-04 0.147E-04
0.708E+02 0.111E+02 0.635E+01 -.762E+02 -.126E+02 -.617E+01 0.521E+01 0.152E+01 -.331E+00 -.621E-04 -.221E-04 0.190E-05
-.376E+01 -.312E+02 -.305E+02 0.388E+01 0.309E+02 0.300E+02 0.601E-01 -.129E+01 -.135E+01 0.790E-04 -.369E-05 -.219E-04
-.505E+02 0.321E+02 0.223E+02 0.540E+02 -.359E+02 -.259E+02 -.354E+01 0.343E+01 0.320E+01 -.259E-04 0.445E-04 0.372E-04
-.210E+02 0.416E+02 -.123E+02 0.218E+02 -.441E+02 0.132E+02 -.825E+00 0.265E+01 -.426E+00 0.925E-04 0.144E-04 -.283E-05
-----------------------------------------------------------------------------------------------
0.118E+01 0.134E+01 -.160E+02 -.639E-13 -.711E-14 0.338E-13 -.120E+01 -.132E+01 0.160E+02 0.546E-03 -.543E-05 -.981E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.29180 5.63187 7.17452 -0.092685 -0.030544 -0.031083
5.43578 6.44808 7.08573 -0.162173 0.603858 0.580808
3.77257 6.23379 6.89004 1.482816 0.500529 0.109208
6.04013 6.71034 5.29018 -0.251624 0.128926 0.295173
7.79517 6.49726 7.91300 0.205948 0.769262 0.974286
2.35196 3.77477 7.39807 -0.068513 0.023362 0.005293
1.35462 6.14596 5.64923 -0.180358 -0.042004 -0.012702
1.74919 6.28776 8.40698 -0.145924 -0.060358 0.028985
7.08491 6.48646 5.03718 0.113678 0.035102 0.417227
5.82014 7.71162 4.92571 -0.078221 0.408386 -0.169574
5.43777 6.01873 4.68342 -0.184964 -0.062648 0.031511
7.95677 7.58776 7.78675 -0.207854 -0.502616 -0.005635
7.69208 6.16866 8.96458 -0.132403 0.149868 -0.442816
1.32883 3.39168 7.51969 -0.042714 -0.129955 0.032904
2.93556 3.48189 8.28330 -0.021777 0.023361 0.017499
2.79989 3.28535 6.51953 -0.025729 0.013136 -0.006541
1.80550 5.69370 4.75156 -0.052600 -0.049943 0.050776
1.40527 7.23799 5.52710 -0.074274 -0.009104 0.042238
0.30591 5.83837 5.71769 -0.233045 0.021863 -0.153197
5.42367 7.68307 8.34099 0.176584 -1.613300 -1.764900
8.43972 5.86629 7.31716 -0.040664 -0.342695 -0.438256
5.87743 5.02252 7.37147 0.016496 0.165513 0.438796
-----------------------------------------------------------------------------------
total drift: -0.011299 0.013605 -0.001804
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -107.7452807579 eV
energy without entropy= -107.6888621367 energy(sigma->0) = -107.72647455
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.8 %
volume of typ 2: 0.1 %
volume of typ 3: 0.5 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.686 0.991 0.257 1.934
2 0.662 0.880 0.197 1.739
3 1.236 2.969 0.005 4.209
4 0.673 1.493 0.018 2.184
5 0.693 1.382 0.017 2.091
6 0.672 1.504 0.017 2.192
7 0.673 1.507 0.017 2.197
8 0.152 0.001 0.000 0.153
9 0.162 0.002 0.000 0.165
10 0.165 0.002 0.000 0.167
11 0.162 0.002 0.000 0.164
12 0.159 0.002 0.000 0.161
13 0.160 0.002 0.000 0.162
14 0.162 0.002 0.000 0.164
15 0.161 0.002 0.000 0.164
16 0.161 0.002 0.000 0.164
17 0.161 0.002 0.000 0.163
18 0.161 0.002 0.000 0.164
19 0.163 0.002 0.000 0.165
20 0.126 0.000 0.000 0.127
21 0.166 0.002 0.000 0.168
22 0.147 0.001 0.000 0.147
--------------------------------------------------
tot 7.66 10.75 0.53 18.95
total amount of memory used by VASP MPI-rank0 99527. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1848. kBytes
fftplans : 14520. kBytes
grid : 37312. kBytes
one-center: 67. kBytes
wavefun : 15780. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 66.342
User time (sec): 60.755
System time (sec): 5.588
Elapsed time (sec): 68.727
Maximum memory used (kb): 734152.
Average memory used (kb): N/A
Minor page faults: 161625
Major page faults: 3
Voluntary context switches: 4965