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 2025.11.30 15:23:05
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 = 0.77 0.72 0.32
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 F 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 = 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 = 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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-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 C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 2 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 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 0.388 0.422 0.544- 6 1.35 10 1.36 5 1.36 2 1.54
2 0.436 0.567 0.434- 11 1.12 4 1.38 1 1.54 3 1.54
3 0.572 0.545 0.347- 9 1.35 8 1.36 7 1.36 2 1.54
4 0.340 0.603 0.315- 2 1.38
5 0.267 0.462 0.611- 1 1.36
6 0.374 0.278 0.456- 1 1.35
7 0.602 0.688 0.262- 3 1.36
8 0.670 0.519 0.461- 3 1.36
9 0.571 0.417 0.237- 3 1.35
10 0.475 0.396 0.672- 1 1.36
11 0.446 0.679 0.518- 2 1.12
12 0.478 0.863 0.564-
LATTYP: Found a simple tetragonal cell.
ALAT = 8.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 8.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 8.0000000000)
A3 = ( 10.0000000000, 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 : 640.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
position of ions in fractional coordinates (direct lattice)
0.387714340 0.421634070 0.544255270
0.435894020 0.567277540 0.433953120
0.572032060 0.545469200 0.346555030
0.339504350 0.602910390 0.315157090
0.267088010 0.461832980 0.610783200
0.374441680 0.278348910 0.456032500
0.601900100 0.687788330 0.261907670
0.669889850 0.519013490 0.460956870
0.570632540 0.417016830 0.236808860
0.474515790 0.395583730 0.671901500
0.446179750 0.679099480 0.518179040
0.477806380 0.863049560 0.563514080
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.062500000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.062500000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.062500000 0.062500000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.062500 0.000000 1.000000
0.000000 0.000000 0.062500 1.000000
0.050000 0.062500 0.000000 1.000000
0.050000 0.000000 0.062500 1.000000
0.000000 0.062500 0.062500 1.000000
0.050000 0.062500 0.062500 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 40
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 80000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 1789
dimension x,y,z NGX = 50 NGY = 40 NGZ = 40
dimension x,y,z NGXF= 100 NGYF= 80 NGZF= 80
support grid NGXF= 100 NGYF= 80 NGZF= 80
ions per type = 3 7 2
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 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. 16.31 13.05 13.05*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
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= -0.229E-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 = 12.01 19.00 1.00
Ionic Valenz
ZVAL = 4.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.72 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 63.0000 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 = 0.63E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 53.33 359.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.755895 1.428435 7.774067 0.571378
Thomas-Fermi vector in A = 1.853893
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 8
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 : 640.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.06250000 0.00000000 0.125
0.00000000 0.00000000 0.06250000 0.125
0.05000000 0.06250000 0.00000000 0.125
0.05000000 0.00000000 0.06250000 0.125
0.00000000 0.06250000 0.06250000 0.125
0.05000000 0.06250000 0.06250000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.38771434 0.42163407 0.54425527
0.43589402 0.56727754 0.43395312
0.57203206 0.54546920 0.34655503
0.33950435 0.60291039 0.31515709
0.26708801 0.46183298 0.61078320
0.37444168 0.27834891 0.45603250
0.60190010 0.68778833 0.26190767
0.66988985 0.51901349 0.46095687
0.57063254 0.41701683 0.23680886
0.47451579 0.39558373 0.67190150
0.44617975 0.67909948 0.51817904
0.47780638 0.86304956 0.56351408
position of ions in cartesian coordinates (Angst):
3.87714340 3.37307256 4.35404216
4.35894020 4.53822032 3.47162496
5.72032060 4.36375360 2.77244024
3.39504350 4.82328312 2.52125672
2.67088010 3.69466384 4.88626560
3.74441680 2.22679128 3.64826000
6.01900100 5.50230664 2.09526136
6.69889850 4.15210792 3.68765496
5.70632540 3.33613464 1.89447088
4.74515790 3.16466984 5.37521200
4.46179750 5.43279584 4.14543232
4.77806380 6.90439648 4.50811264
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 11633
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 11592
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 11586
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 11586
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 11620
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 11620
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 11700
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 11608
maximum and minimum number of plane-waves per node : 11700 11586
maximum number of plane-waves: 11700
maximum index in each direction:
IXMAX= 16 IYMAX= 13 IZMAX= 13
IXMIN= -16 IYMIN= -13 IZMIN= -13
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 54 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 65908. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1273. kBytes
fftplans : 5842. kBytes
grid : 13664. kBytes
one-center: 36. kBytes
wavefun : 15093. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 27 NGZ = 27
(NGX =100 NGY = 80 NGZ = 80)
gives a total of 24057 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 63.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1350
Maximum index for augmentation-charges 394 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.206
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.5966024E+03 (-0.2283145E+04)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1659.95146897
-Hartree energ DENC = -6018.91697610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.61422755
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.00488537
eigenvalues EBANDS = -417.92435374
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 596.60242189 eV
energy without entropy = 596.60730726 energy(sigma->0) = 596.60405035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.5616188E+03 (-0.5417952E+03)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1659.95146897
-Hartree energ DENC = -6018.91697610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.61422755
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = 0.01648539
eigenvalues EBANDS = -979.56454186
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 34.98360453 eV
energy without entropy = 34.96711914 energy(sigma->0) = 34.97810940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9562428E+02 (-0.9519197E+02)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1659.95146897
-Hartree energ DENC = -6018.91697610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.61422755
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05582001
eigenvalues EBANDS = -1075.11651573
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.64067474 eV
energy without entropy = -60.58485473 energy(sigma->0) = -60.62206807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1701078E+01 (-0.1693621E+01)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1659.95146897
-Hartree energ DENC = -6018.91697610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.61422755
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05543470
eigenvalues EBANDS = -1076.81797920
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.34175290 eV
energy without entropy = -62.28631820 energy(sigma->0) = -62.32327467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.4292335E-01 (-0.4289933E-01)
number of electron 63.0000188 magnetization
augmentation part 9.5828546 magnetization
Broyden mixing:
rms(total) = 0.13248E+01 rms(broyden)= 0.13188E+01
rms(prec ) = 0.15725E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1659.95146897
-Hartree energ DENC = -6018.91697610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.61422755
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05542845
eigenvalues EBANDS = -1076.86090879
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.38467625 eV
energy without entropy = -62.32924779 energy(sigma->0) = -62.36620010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2742910E+01 (-0.1000860E+01)
number of electron 63.0000179 magnetization
augmentation part 9.1254360 magnetization
Broyden mixing:
rms(total) = 0.67546E+00 rms(broyden)= 0.67442E+00
rms(prec ) = 0.73589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2624
1.2624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1659.95146897
-Hartree energ DENC = -6068.79833910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.34866065
PAW double counting = 4693.73856067 -4732.82001023
entropy T*S EENTRO = -0.05496974
eigenvalues EBANDS = -1026.32710673
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.64176608 eV
energy without entropy = -59.58679633 energy(sigma->0) = -59.62344283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.1534813E+00 (-0.9288757E-01)
number of electron 63.0000179 magnetization
augmentation part 9.1249556 magnetization
Broyden mixing:
rms(total) = 0.31600E+00 rms(broyden)= 0.31595E+00
rms(prec ) = 0.34560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5768
1.0782 2.0754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1659.95146897
-Hartree energ DENC = -6077.16708462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.02112471
PAW double counting = 5155.72561275 -5193.92870511
entropy T*S EENTRO = -0.05484065
eigenvalues EBANDS = -1019.35583029
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48828481 eV
energy without entropy = -59.43344416 energy(sigma->0) = -59.47000459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1480937E-02 (-0.1208344E-01)
number of electron 63.0000180 magnetization
augmentation part 9.1393813 magnetization
Broyden mixing:
rms(total) = 0.60898E-01 rms(broyden)= 0.60863E-01
rms(prec ) = 0.71166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5190
2.4319 1.0626 1.0626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1659.95146897
-Hartree energ DENC = -6081.17349524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.45425573
PAW double counting = 5557.04017702 -5594.63999041
entropy T*S EENTRO = -0.05480387
eigenvalues EBANDS = -1016.38734739
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48976574 eV
energy without entropy = -59.43496188 energy(sigma->0) = -59.47149779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2546152E-02 (-0.1956153E-02)
number of electron 63.0000180 magnetization
augmentation part 9.1258541 magnetization
Broyden mixing:
rms(total) = 0.20837E-01 rms(broyden)= 0.20811E-01
rms(prec ) = 0.24655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5431
2.4044 1.7735 0.9972 0.9972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1659.95146897
-Hartree energ DENC = -6083.46574323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.66280887
PAW double counting = 5650.13069892 -5687.67128129
entropy T*S EENTRO = -0.05479455
eigenvalues EBANDS = -1014.36543903
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49231190 eV
energy without entropy = -59.43751734 energy(sigma->0) = -59.47404705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2498999E-03 (-0.2448731E-03)
number of electron 63.0000180 magnetization
augmentation part 9.1281550 magnetization
Broyden mixing:
rms(total) = 0.72221E-02 rms(broyden)= 0.72173E-02
rms(prec ) = 0.95630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5201
2.4680 1.7131 1.0340 1.0340 1.3515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1659.95146897
-Hartree energ DENC = -6082.98582827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.64270280
PAW double counting = 5655.05618264 -5692.56785591
entropy T*S EENTRO = -0.05480593
eigenvalues EBANDS = -1014.85439554
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49256180 eV
energy without entropy = -59.43775587 energy(sigma->0) = -59.47429315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3007440E-03 (-0.2702643E-04)
number of electron 63.0000180 magnetization
augmentation part 9.1289162 magnetization
Broyden mixing:
rms(total) = 0.24322E-02 rms(broyden)= 0.24309E-02
rms(prec ) = 0.42180E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5389
2.4741 2.2001 1.0306 1.0306 1.3921 1.1060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1659.95146897
-Hartree energ DENC = -6082.89669144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.63911388
PAW double counting = 5656.61582483 -5694.12824747
entropy T*S EENTRO = -0.05480545
eigenvalues EBANDS = -1014.93949529
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49286254 eV
energy without entropy = -59.43805709 energy(sigma->0) = -59.47459406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2564616E-03 (-0.5902143E-05)
number of electron 63.0000180 magnetization
augmentation part 9.1288973 magnetization
Broyden mixing:
rms(total) = 0.10364E-02 rms(broyden)= 0.10354E-02
rms(prec ) = 0.22670E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5419
2.6060 2.2789 1.4494 1.4494 0.9565 1.0266 1.0266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1659.95146897
-Hartree energ DENC = -6082.86500039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.63944771
PAW double counting = 5655.97421903 -5693.49050920
entropy T*S EENTRO = -0.05480653
eigenvalues EBANDS = -1014.96790804
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49311900 eV
energy without entropy = -59.43831247 energy(sigma->0) = -59.47485016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1878059E-03 (-0.2366385E-05)
number of electron 63.0000180 magnetization
augmentation part 9.1286446 magnetization
Broyden mixing:
rms(total) = 0.65194E-03 rms(broyden)= 0.65113E-03
rms(prec ) = 0.13854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5715
2.7520 2.3842 1.9368 1.0027 1.0027 1.1650 1.1644 1.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1659.95146897
-Hartree energ DENC = -6082.85535871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.64080132
PAW double counting = 5655.76352755 -5693.28104127
entropy T*S EENTRO = -0.05480697
eigenvalues EBANDS = -1014.97786714
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49330681 eV
energy without entropy = -59.43849984 energy(sigma->0) = -59.47503782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1224403E-03 (-0.1041513E-05)
number of electron 63.0000180 magnetization
augmentation part 9.1287322 magnetization
Broyden mixing:
rms(total) = 0.33431E-03 rms(broyden)= 0.33415E-03
rms(prec ) = 0.74675E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6237
3.1972 2.4714 2.1485 1.3014 1.3014 1.0167 1.0167 1.0801 1.0801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1659.95146897
-Hartree energ DENC = -6082.82294084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.63957453
PAW double counting = 5655.34938301 -5692.86639714
entropy T*S EENTRO = -0.05480682
eigenvalues EBANDS = -1015.00968041
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49342925 eV
energy without entropy = -59.43862243 energy(sigma->0) = -59.47516031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.6612874E-04 (-0.6277394E-06)
number of electron 63.0000180 magnetization
augmentation part 9.1287277 magnetization
Broyden mixing:
rms(total) = 0.24810E-03 rms(broyden)= 0.24802E-03
rms(prec ) = 0.44968E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7345
3.9726 2.6069 2.2991 1.8629 1.2094 1.2094 0.9705 1.0223 1.0223 1.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1659.95146897
-Hartree energ DENC = -6082.80175381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.63904956
PAW double counting = 5655.30819472 -5692.82470101
entropy T*S EENTRO = -0.05480687
eigenvalues EBANDS = -1015.03091638
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49349538 eV
energy without entropy = -59.43868851 energy(sigma->0) = -59.47522642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3890654E-04 (-0.3940314E-06)
number of electron 63.0000180 magnetization
augmentation part 9.1286777 magnetization
Broyden mixing:
rms(total) = 0.12195E-03 rms(broyden)= 0.12181E-03
rms(prec ) = 0.21971E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7758
4.7570 2.7727 2.4187 2.0145 1.1662 1.1662 1.0437 1.0135 1.0135 1.0836
1.0836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1659.95146897
-Hartree energ DENC = -6082.78649038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.63876803
PAW double counting = 5655.43861072 -5692.95469173
entropy T*S EENTRO = -0.05480690
eigenvalues EBANDS = -1015.04636243
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49353428 eV
energy without entropy = -59.43872739 energy(sigma->0) = -59.47526532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8670343E-05 (-0.9981691E-07)
number of electron 63.0000180 magnetization
augmentation part 9.1286777 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1659.95146897
-Hartree energ DENC = -6082.77899054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.63855957
PAW double counting = 5655.47512767 -5692.99112807
entropy T*S EENTRO = -0.05480686
eigenvalues EBANDS = -1015.05374314
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49354295 eV
energy without entropy = -59.43873609 energy(sigma->0) = -59.47527400
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.5201
(the norm of the test charge is 1.0000)
1 -64.4921 2 -61.5898 3 -64.4660 4 -85.9053 5 -86.2283
6 -86.2994 7 -86.2029 8 -86.2869 9 -86.2639 10 -86.3074
11 -42.9195 12 -41.2668
E-fermi : -5.3716 XC(G=0): -2.7023 alpha+bet : -1.2619
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.7117 2.00000
2 -32.5637 2.00000
3 -30.6267 2.00000
4 -30.4341 2.00000
5 -30.3724 2.00000
6 -30.3226 2.00000
7 -30.2995 2.00000
8 -19.8989 2.00000
9 -17.3482 2.00000
10 -16.0260 2.00000
11 -14.5372 2.00000
12 -14.5264 2.00000
13 -14.4052 2.00000
14 -14.0861 2.00000
15 -13.7737 2.00000
16 -13.2477 2.00000
17 -12.4082 2.00000
18 -10.8125 2.00000
19 -10.7870 2.00000
20 -10.6907 2.00000
21 -10.6001 2.00000
22 -10.2228 2.00000
23 -10.1599 2.00000
24 -9.9356 2.00000
25 -9.7941 2.00000
26 -9.6231 2.00000
27 -9.4617 2.00000
28 -9.2383 2.00000
29 -9.1173 2.00000
30 -8.5828 2.00000
31 -8.2220 2.00000
32 -5.3920 1.17161
33 -0.0769 -0.00000
34 0.3712 0.00000
35 1.3522 0.00000
36 1.7186 0.00000
37 1.8083 0.00000
38 1.9481 0.00000
39 2.3990 0.00000
40 2.7148 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.7116 2.00000
2 -32.5632 2.00000
3 -30.6262 2.00000
4 -30.4331 2.00000
5 -30.3720 2.00000
6 -30.3214 2.00000
7 -30.2990 2.00000
8 -19.8989 2.00000
9 -17.3481 2.00000
10 -16.0255 2.00000
11 -14.5369 2.00000
12 -14.5257 2.00000
13 -14.4049 2.00000
14 -14.0859 2.00000
15 -13.7730 2.00000
16 -13.2475 2.00000
17 -12.4076 2.00000
18 -10.8127 2.00000
19 -10.7869 2.00000
20 -10.6897 2.00000
21 -10.5994 2.00000
22 -10.2227 2.00000
23 -10.1591 2.00000
24 -9.9352 2.00000
25 -9.7935 2.00000
26 -9.6225 2.00000
27 -9.4611 2.00000
28 -9.2374 2.00000
29 -9.1167 2.00000
30 -8.5825 2.00000
31 -8.2210 2.00000
32 -5.3917 1.16886
33 -0.1054 -0.00000
34 0.6120 0.00000
35 0.8655 0.00000
36 1.6732 0.00000
37 1.8083 0.00000
38 2.4136 0.00000
39 2.6622 0.00000
40 2.7533 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.7112 2.00000
2 -32.5631 2.00000
3 -30.6262 2.00000
4 -30.4332 2.00000
5 -30.3720 2.00000
6 -30.3218 2.00000
7 -30.2989 2.00000
8 -19.8990 2.00000
9 -17.3479 2.00000
10 -16.0248 2.00000
11 -14.5371 2.00000
12 -14.5246 2.00000
13 -14.4046 2.00000
14 -14.0863 2.00000
15 -13.7732 2.00000
16 -13.2471 2.00000
17 -12.4101 2.00000
18 -10.8137 2.00000
19 -10.7885 2.00000
20 -10.6895 2.00000
21 -10.5997 2.00000
22 -10.2217 2.00000
23 -10.1593 2.00000
24 -9.9349 2.00000
25 -9.7943 2.00000
26 -9.6222 2.00000
27 -9.4606 2.00000
28 -9.2393 2.00000
29 -9.1160 2.00000
30 -8.5935 2.00000
31 -8.2209 2.00000
32 -5.3522 0.83636
33 -0.0219 0.00000
34 0.6285 0.00000
35 1.0483 0.00000
36 1.5305 0.00000
37 1.8933 0.00000
38 2.1689 0.00000
39 2.2536 0.00000
40 2.4654 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.7108 2.00000
2 -32.5633 2.00000
3 -30.6262 2.00000
4 -30.4337 2.00000
5 -30.3716 2.00000
6 -30.3221 2.00000
7 -30.2989 2.00000
8 -19.8986 2.00000
9 -17.3487 2.00000
10 -16.0246 2.00000
11 -14.5381 2.00000
12 -14.5267 2.00000
13 -14.4046 2.00000
14 -14.0846 2.00000
15 -13.7737 2.00000
16 -13.2470 2.00000
17 -12.4083 2.00000
18 -10.8153 2.00000
19 -10.7848 2.00000
20 -10.6896 2.00000
21 -10.5965 2.00000
22 -10.2229 2.00000
23 -10.1583 2.00000
24 -9.9358 2.00000
25 -9.7938 2.00000
26 -9.6216 2.00000
27 -9.4614 2.00000
28 -9.2387 2.00000
29 -9.1158 2.00000
30 -8.5826 2.00000
31 -8.2218 2.00000
32 -5.3905 1.15881
33 -0.1377 -0.00000
34 0.8745 0.00000
35 0.9833 0.00000
36 1.5099 0.00000
37 1.9855 0.00000
38 2.0773 0.00000
39 2.3443 0.00000
40 2.4408 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.7117 2.00000
2 -32.5632 2.00000
3 -30.6273 2.00000
4 -30.4333 2.00000
5 -30.3725 2.00000
6 -30.3223 2.00000
7 -30.2995 2.00000
8 -19.8991 2.00000
9 -17.3481 2.00000
10 -16.0251 2.00000
11 -14.5371 2.00000
12 -14.5250 2.00000
13 -14.4048 2.00000
14 -14.0866 2.00000
15 -13.7732 2.00000
16 -13.2476 2.00000
17 -12.4105 2.00000
18 -10.8144 2.00000
19 -10.7890 2.00000
20 -10.6898 2.00000
21 -10.6001 2.00000
22 -10.2222 2.00000
23 -10.1601 2.00000
24 -9.9357 2.00000
25 -9.7950 2.00000
26 -9.6223 2.00000
27 -9.4612 2.00000
28 -9.2395 2.00000
29 -9.1169 2.00000
30 -8.5937 2.00000
31 -8.2208 2.00000
32 -5.3524 0.83797
33 -0.0485 -0.00000
34 0.7881 0.00000
35 1.1969 0.00000
36 1.3286 0.00000
37 1.4532 0.00000
38 2.0115 0.00000
39 2.2595 0.00000
40 2.5063 0.00000
k-point 6 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.7113 2.00000
2 -32.5639 2.00000
3 -30.6264 2.00000
4 -30.4342 2.00000
5 -30.3723 2.00000
6 -30.3223 2.00000
7 -30.2993 2.00000
8 -19.8987 2.00000
9 -17.3489 2.00000
10 -16.0249 2.00000
11 -14.5382 2.00000
12 -14.5270 2.00000
13 -14.4052 2.00000
14 -14.0850 2.00000
15 -13.7740 2.00000
16 -13.2475 2.00000
17 -12.4084 2.00000
18 -10.8164 2.00000
19 -10.7853 2.00000
20 -10.6898 2.00000
21 -10.5965 2.00000
22 -10.2240 2.00000
23 -10.1589 2.00000
24 -9.9363 2.00000
25 -9.7942 2.00000
26 -9.6223 2.00000
27 -9.4619 2.00000
28 -9.2394 2.00000
29 -9.1165 2.00000
30 -8.5834 2.00000
31 -8.2219 2.00000
32 -5.3907 1.16034
33 -0.1463 -0.00000
34 0.8993 0.00000
35 1.3054 0.00000
36 1.4038 0.00000
37 1.4703 0.00000
38 1.7601 0.00000
39 2.3036 0.00000
40 2.7277 0.00000
k-point 7 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.7124 2.00000
2 -32.5643 2.00000
3 -30.6281 2.00000
4 -30.4345 2.00000
5 -30.3730 2.00000
6 -30.3238 2.00000
7 -30.3002 2.00000
8 -19.8991 2.00000
9 -17.3493 2.00000
10 -16.0245 2.00000
11 -14.5388 2.00000
12 -14.5259 2.00000
13 -14.4055 2.00000
14 -14.0857 2.00000
15 -13.7745 2.00000
16 -13.2480 2.00000
17 -12.4116 2.00000
18 -10.8186 2.00000
19 -10.7882 2.00000
20 -10.6904 2.00000
21 -10.5982 2.00000
22 -10.2239 2.00000
23 -10.1604 2.00000
24 -9.9378 2.00000
25 -9.7968 2.00000
26 -9.6231 2.00000
27 -9.4620 2.00000
28 -9.2418 2.00000
29 -9.1176 2.00000
30 -8.5954 2.00000
31 -8.2232 2.00000
32 -5.3521 0.83572
33 -0.0622 -0.00000
34 1.0324 0.00000
35 1.2970 0.00000
36 1.3490 0.00000
37 1.6515 0.00000
38 1.8184 0.00000
39 2.1213 0.00000
40 2.5790 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.7116 2.00000
2 -32.5635 2.00000
3 -30.6265 2.00000
4 -30.4335 2.00000
5 -30.3716 2.00000
6 -30.3225 2.00000
7 -30.2993 2.00000
8 -19.8990 2.00000
9 -17.3489 2.00000
10 -16.0240 2.00000
11 -14.5382 2.00000
12 -14.5255 2.00000
13 -14.4047 2.00000
14 -14.0850 2.00000
15 -13.7737 2.00000
16 -13.2470 2.00000
17 -12.4107 2.00000
18 -10.8173 2.00000
19 -10.7875 2.00000
20 -10.6896 2.00000
21 -10.5967 2.00000
22 -10.2236 2.00000
23 -10.1592 2.00000
24 -9.9364 2.00000
25 -9.7952 2.00000
26 -9.6219 2.00000
27 -9.4608 2.00000
28 -9.2404 2.00000
29 -9.1157 2.00000
30 -8.5941 2.00000
31 -8.2212 2.00000
32 -5.3514 0.83033
33 -0.0731 -0.00000
34 1.0976 0.00000
35 1.3984 0.00000
36 1.4743 0.00000
37 1.6409 0.00000
38 1.8094 0.00000
39 1.9724 0.00000
40 2.1662 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
10.570 14.066 -0.006 0.005 -0.003 0.019 -0.016 0.008
14.066 18.716 -0.008 0.007 -0.004 0.025 -0.021 0.011
-0.006 -0.008 -4.694 -0.007 0.004 9.201 0.013 -0.007
0.005 0.007 -0.007 -4.696 -0.003 0.013 9.206 0.006
-0.003 -0.004 0.004 -0.003 -4.700 -0.007 0.006 9.213
0.019 0.025 9.201 0.013 -0.007 -20.195 -0.026 0.014
-0.016 -0.021 0.013 9.206 0.006 -0.026 -20.205 -0.012
0.008 0.011 -0.007 0.006 9.213 0.014 -0.012 -20.219
total augmentation occupancy for first ion, spin component: 1
7.608 -3.669 -0.180 0.147 -0.081 -0.051 0.041 -0.023
-3.669 2.008 0.212 -0.174 0.095 0.037 -0.030 0.016
-0.180 0.212 1.482 -0.084 0.049 0.134 0.009 -0.004
0.147 -0.174 -0.084 1.441 -0.039 0.009 0.137 0.004
-0.081 0.095 0.049 -0.039 1.387 -0.004 0.004 0.140
-0.051 0.037 0.134 0.009 -0.004 0.016 0.003 -0.001
0.041 -0.030 0.009 0.137 0.004 0.003 0.017 0.001
-0.023 0.016 -0.004 0.004 0.140 -0.001 0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 23.83308 23.83308 23.83308
Ewald -86.14112 586.28256 1159.80655 148.90223 -318.68091 -197.46938
Hartree 1393.56278 2101.75295 2587.44071 153.01905 -289.36801 -256.16525
E(xc) -329.74353 -329.65429 -329.58458 -0.06123 0.15478 0.46060
Local -2180.28445 -3561.82807 -4609.98326 -309.52491 616.42255 482.96140
n-local -293.92431 -295.15065 -294.15065 -0.38382 -0.52846 1.02254
augment 123.86911 124.28411 122.73489 1.02529 -0.84957 -3.64616
Kinetic 1340.31897 1342.29343 1331.64296 6.94391 -6.71425 -26.93096
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.5094562 -8.1868747 -8.2602975 -0.0794720 0.4361382 0.2327967
in kB -21.3025903 -20.4950392 -20.6788460 -0.1989503 1.0918294 0.5827838
external PRESSURE = -20.8254918 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 640.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.495E+02 -.432E+01 -.385E+02 -.466E+02 0.110E+02 0.330E+02 -.287E+01 -.647E+01 0.538E+01 -.224E-03 -.249E-03 -.226E-03
0.171E+02 -.131E+03 -.730E+02 -.120E+02 0.132E+03 0.791E+02 -.522E+01 -.225E+00 -.626E+01 -.714E-03 0.191E-03 -.933E-03
-.491E+02 -.396E+02 0.137E+02 0.410E+02 0.404E+02 -.975E+01 0.797E+01 -.694E+00 -.394E+01 -.828E-03 0.145E-03 -.666E-03
0.406E+03 -.214E+03 0.291E+03 -.443E+03 0.226E+03 -.328E+03 0.375E+02 -.120E+02 0.363E+02 0.124E-02 -.201E-03 -.466E-03
0.521E+03 -.778E+02 -.257E+03 -.571E+03 0.901E+02 0.279E+03 0.496E+02 -.125E+02 -.220E+02 0.361E-03 -.353E-03 0.417E-04
0.170E+03 0.487E+03 0.165E+03 -.176E+03 -.535E+03 -.194E+03 0.589E+01 0.477E+02 0.291E+02 0.540E-03 -.647E-03 -.545E-03
-.227E+03 -.433E+03 0.273E+03 0.240E+03 0.479E+03 -.301E+03 -.128E+02 -.462E+02 0.280E+02 -.148E-02 0.853E-03 -.121E-02
-.514E+03 0.230E+02 -.264E+03 0.555E+03 -.317E+02 0.300E+03 -.410E+02 0.863E+01 -.369E+02 -.755E-03 -.233E-03 0.289E-03
-.149E+03 0.348E+03 0.390E+03 0.149E+03 -.391E+03 -.427E+03 0.234E+00 0.426E+02 0.369E+02 -.187E-02 -.538E-03 -.105E-02
-.229E+03 0.131E+03 -.446E+03 0.264E+03 -.140E+03 0.488E+03 -.352E+02 0.924E+01 -.424E+02 0.116E-03 -.116E-02 0.103E-02
0.279E+01 -.836E+02 -.547E+02 -.227E+01 0.883E+02 0.580E+02 -.401E+00 -.404E+01 -.312E+01 -.651E-04 0.435E-04 -.108E-03
-.263E+01 -.314E+02 -.212E+02 0.264E+01 0.316E+02 0.213E+02 -.739E-01 -.358E+00 -.696E-01 -.367E-04 0.665E-04 -.366E-04
-----------------------------------------------------------------------------------------------
-.359E+01 -.257E+02 -.210E+02 -.933E-13 -.391E-13 0.497E-13 0.360E+01 0.257E+02 0.210E+02 -.371E-02 -.209E-02 -.389E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.87714 3.37307 4.35404 0.010529 0.158420 -0.071261
4.35894 4.53822 3.47162 -0.137424 -0.062441 -0.191219
5.72032 4.36375 2.77244 -0.128834 0.066337 0.060547
3.39504 4.82328 2.52126 0.159449 -0.149150 0.104884
2.67088 3.69466 4.88627 -0.015563 -0.069992 -0.025636
3.74442 2.22679 3.64826 -0.039225 -0.131687 0.048448
6.01900 5.50231 2.09526 -0.016927 -0.052297 -0.038101
6.69890 4.15211 3.68765 0.021264 -0.050180 -0.032456
5.70633 3.33613 1.89447 0.091016 -0.056222 -0.065469
4.74516 3.16467 5.37521 0.001420 -0.068121 -0.009618
4.46180 5.43280 4.14543 0.116749 0.595342 0.204452
4.77806 6.90440 4.50811 -0.062455 -0.180009 0.015427
-----------------------------------------------------------------------------------
total drift: 0.005873 -0.009401 0.002768
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.4935429540 eV
energy without entropy= -59.4387360911 energy(sigma->0) = -59.47527400
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.9 %
volume of typ 2: 1.7 %
volume of typ 3: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.654 1.301 0.112 2.067
2 0.678 1.413 0.051 2.141
3 0.654 1.301 0.112 2.067
4 1.481 3.710 0.011 5.201
5 1.483 3.724 0.012 5.219
6 1.483 3.725 0.012 5.220
7 1.483 3.724 0.012 5.219
8 1.483 3.725 0.012 5.220
9 1.483 3.726 0.012 5.221
10 1.483 3.725 0.012 5.220
11 0.156 0.002 0.000 0.159
12 0.102 0.000 0.000 0.102
--------------------------------------------------
tot 12.62 30.08 0.36 43.05
total amount of memory used by VASP MPI-rank0 65908. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1273. kBytes
fftplans : 5842. kBytes
grid : 13664. kBytes
one-center: 36. kBytes
wavefun : 15093. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 77.246
User time (sec): 71.653
System time (sec): 5.593
Elapsed time (sec): 80.582
Maximum memory used (kb): 679544.
Average memory used (kb): N/A
Minor page faults: 89123
Major page faults: 3
Voluntary context switches: 6516