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 15:23:00
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 0.385 0.422 0.541- 6 1.36 5 1.36 10 1.36 2 1.54
2 0.436 0.570 0.436- 11 1.11 4 1.39 1 1.54 3 1.54
3 0.572 0.542 0.348- 9 1.35 8 1.36 7 1.36 2 1.54
4 0.342 0.606 0.314- 2 1.39
5 0.264 0.463 0.608- 1 1.36
6 0.369 0.281 0.450- 1 1.36
7 0.606 0.683 0.263- 3 1.36
8 0.669 0.511 0.462- 3 1.36
9 0.568 0.414 0.238- 3 1.35
10 0.470 0.389 0.669- 1 1.36
11 0.447 0.680 0.519- 2 1.11
12 0.516 0.943 0.486-
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)
0.384580740 0.422462450 0.541325160
0.436137120 0.570264070 0.435757100
0.571741360 0.542057030 0.348273810
0.341624600 0.605928310 0.314333920
0.264035320 0.463268470 0.607781630
0.368930350 0.281176840 0.449939280
0.605990710 0.682948050 0.263484540
0.669159190 0.510536810 0.462181460
0.567737590 0.414149420 0.237713170
0.469937370 0.389499340 0.669129420
0.446948580 0.679550770 0.519311230
0.516430750 0.943316470 0.485922480
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)
0.38458074 0.42246245 0.54132516
0.43613712 0.57026407 0.43575710
0.57174136 0.54205703 0.34827381
0.34162460 0.60592831 0.31433392
0.26403532 0.46326847 0.60778163
0.36893035 0.28117684 0.44993928
0.60599071 0.68294805 0.26348454
0.66915919 0.51053681 0.46218146
0.56773759 0.41414942 0.23771317
0.46993737 0.38949934 0.66912942
0.44694858 0.67955077 0.51931123
0.51643075 0.94331647 0.48592248
position of ions in cartesian coordinates (Angst):
3.84580740 3.37969960 4.33060128
4.36137120 4.56211256 3.48605680
5.71741360 4.33645624 2.78619048
3.41624600 4.84742648 2.51467136
2.64035320 3.70614776 4.86225304
3.68930350 2.24941472 3.59951424
6.05990710 5.46358440 2.10787632
6.69159190 4.08429448 3.69745168
5.67737590 3.31319536 1.90170536
4.69937370 3.11599472 5.35303536
4.46948580 5.43640616 4.15448984
5.16430750 7.54653176 3.88737984
--------------------------------------------------------------------------------------------------------
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 1351
Maximum index for augmentation-charges 400 (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 : 776
total energy-change (2. order) : 0.6068520E+03 (-0.2270373E+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 = 1654.73382036
-Hartree energ DENC = -6014.52995524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.45264439
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.02040044
eigenvalues EBANDS = -406.66708143
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 606.85196820 eV
energy without entropy = 606.87236865 energy(sigma->0) = 606.85876835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.5703657E+03 (-0.5507075E+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 = 1654.73382036
-Hartree energ DENC = -6014.52995524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.45264439
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.02253836
eigenvalues EBANDS = -977.03067270
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 36.48623902 eV
energy without entropy = 36.50877737 energy(sigma->0) = 36.49375180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9716862E+02 (-0.9678874E+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 = 1654.73382036
-Hartree energ DENC = -6014.52995524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.45264439
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05550092
eigenvalues EBANDS = -1074.16632653
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.68237738 eV
energy without entropy = -60.62687645 energy(sigma->0) = -60.66387707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1655927E+01 (-0.1649573E+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 = 1654.73382036
-Hartree energ DENC = -6014.52995524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.45264439
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05550845
eigenvalues EBANDS = -1075.82224597
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.33830434 eV
energy without entropy = -62.28279590 energy(sigma->0) = -62.31980153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.4167317E-01 (-0.4165841E-01)
number of electron 63.0000218 magnetization
augmentation part 9.5867900 magnetization
Broyden mixing:
rms(total) = 0.13321E+01 rms(broyden)= 0.13262E+01
rms(prec ) = 0.15828E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1654.73382036
-Hartree energ DENC = -6014.52995524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.45264439
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05554085
eigenvalues EBANDS = -1075.86388674
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.37997751 eV
energy without entropy = -62.32443666 energy(sigma->0) = -62.36146390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2792181E+01 (-0.1006189E+01)
number of electron 63.0000209 magnetization
augmentation part 9.1277735 magnetization
Broyden mixing:
rms(total) = 0.68210E+00 rms(broyden)= 0.68106E+00
rms(prec ) = 0.74595E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2628
1.2628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1654.73382036
-Hartree energ DENC = -6064.89318071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.21941264
PAW double counting = 4693.05928502 -4732.15443153
entropy T*S EENTRO = -0.05526883
eigenvalues EBANDS = -1024.81740338
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.58779699 eV
energy without entropy = -59.53252816 energy(sigma->0) = -59.56937405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.1791676E+00 (-0.9521118E-01)
number of electron 63.0000210 magnetization
augmentation part 9.1293754 magnetization
Broyden mixing:
rms(total) = 0.31969E+00 rms(broyden)= 0.31964E+00
rms(prec ) = 0.35125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5774
1.0730 2.0818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1654.73382036
-Hartree energ DENC = -6074.32763146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.91432431
PAW double counting = 5155.53947208 -5193.75467521
entropy T*S EENTRO = -0.05522635
eigenvalues EBANDS = -1016.77868255
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40862938 eV
energy without entropy = -59.35340303 energy(sigma->0) = -59.39022059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.5488977E-02 (-0.1389786E-01)
number of electron 63.0000209 magnetization
augmentation part 9.1427522 magnetization
Broyden mixing:
rms(total) = 0.61092E-01 rms(broyden)= 0.61047E-01
rms(prec ) = 0.73069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5186
2.4224 1.0667 1.0667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1654.73382036
-Hartree energ DENC = -6080.12246387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.38549372
PAW double counting = 5561.01932683 -5598.63773886
entropy T*S EENTRO = -0.05520046
eigenvalues EBANDS = -1012.04634756
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40314040 eV
energy without entropy = -59.34793994 energy(sigma->0) = -59.38474025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1430399E-02 (-0.2078447E-02)
number of electron 63.0000209 magnetization
augmentation part 9.1289784 magnetization
Broyden mixing:
rms(total) = 0.22262E-01 rms(broyden)= 0.22238E-01
rms(prec ) = 0.28046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5510
2.4068 1.8083 0.9945 0.9945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1654.73382036
-Hartree energ DENC = -6082.81850098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.59077306
PAW double counting = 5649.58593126 -5687.14902933
entropy T*S EENTRO = -0.05519788
eigenvalues EBANDS = -1009.61233674
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40457080 eV
energy without entropy = -59.34937292 energy(sigma->0) = -59.38617151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2967746E-03 (-0.2996256E-03)
number of electron 63.0000209 magnetization
augmentation part 9.1306919 magnetization
Broyden mixing:
rms(total) = 0.78743E-02 rms(broyden)= 0.78690E-02
rms(prec ) = 0.12331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5192
2.4334 1.0354 1.0354 1.5745 1.5172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1654.73382036
-Hartree energ DENC = -6082.56017925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.57230268
PAW double counting = 5656.52659488 -5694.05527875
entropy T*S EENTRO = -0.05520644
eigenvalues EBANDS = -1009.88689048
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40486757 eV
energy without entropy = -59.34966113 energy(sigma->0) = -59.38646543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.5405591E-03 (-0.3804571E-04)
number of electron 63.0000209 magnetization
augmentation part 9.1319068 magnetization
Broyden mixing:
rms(total) = 0.28321E-02 rms(broyden)= 0.28307E-02
rms(prec ) = 0.66794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5476
2.5002 2.2271 1.0432 1.0432 1.3316 1.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1654.73382036
-Hartree energ DENC = -6082.51119969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.56458821
PAW double counting = 5656.50414454 -5694.03100745
entropy T*S EENTRO = -0.05520569
eigenvalues EBANDS = -1009.93051786
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40540813 eV
energy without entropy = -59.35020244 energy(sigma->0) = -59.38700624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.5881088E-03 (-0.1237820E-04)
number of electron 63.0000209 magnetization
augmentation part 9.1315986 magnetization
Broyden mixing:
rms(total) = 0.16584E-02 rms(broyden)= 0.16570E-02
rms(prec ) = 0.38299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5744
2.7003 2.3162 1.4862 1.4862 0.9616 1.0352 1.0352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1654.73382036
-Hartree energ DENC = -6082.60418486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.56767375
PAW double counting = 5656.14302748 -5693.67397860
entropy T*S EENTRO = -0.05520629
eigenvalues EBANDS = -1009.83711751
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40599624 eV
energy without entropy = -59.35078995 energy(sigma->0) = -59.38759414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4846212E-03 (-0.7095745E-05)
number of electron 63.0000209 magnetization
augmentation part 9.1312069 magnetization
Broyden mixing:
rms(total) = 0.95835E-03 rms(broyden)= 0.95736E-03
rms(prec ) = 0.20677E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6876
3.3154 2.4598 2.1105 1.0374 1.0270 1.0270 1.2620 1.2620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1654.73382036
-Hartree energ DENC = -6082.66489188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.56962189
PAW double counting = 5655.35312240 -5692.88592019
entropy T*S EENTRO = -0.05520640
eigenvalues EBANDS = -1009.77699649
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40648086 eV
energy without entropy = -59.35127447 energy(sigma->0) = -59.38807873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2764555E-03 (-0.3550115E-05)
number of electron 63.0000209 magnetization
augmentation part 9.1314449 magnetization
Broyden mixing:
rms(total) = 0.57782E-03 rms(broyden)= 0.57732E-03
rms(prec ) = 0.10725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7328
3.9873 2.5080 2.0983 1.5414 1.0294 1.0294 1.1117 1.1447 1.1447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1654.73382036
-Hartree energ DENC = -6082.63554716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.56699865
PAW double counting = 5654.66995613 -5692.20092194
entropy T*S EENTRO = -0.05520623
eigenvalues EBANDS = -1009.80582657
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40675732 eV
energy without entropy = -59.35155109 energy(sigma->0) = -59.38835524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.8524845E-04 (-0.6535268E-06)
number of electron 63.0000209 magnetization
augmentation part 9.1313183 magnetization
Broyden mixing:
rms(total) = 0.26059E-03 rms(broyden)= 0.26046E-03
rms(prec ) = 0.60697E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8635
4.9791 2.7043 2.3437 2.0175 1.1719 1.1719 1.0452 1.0452 0.9877 1.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1654.73382036
-Hartree energ DENC = -6082.61982516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.56694848
PAW double counting = 5654.81373392 -5692.34437720
entropy T*S EENTRO = -0.05520638
eigenvalues EBANDS = -1009.82190603
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40684257 eV
energy without entropy = -59.35163619 energy(sigma->0) = -59.38844044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.6220661E-04 (-0.8431668E-06)
number of electron 63.0000209 magnetization
augmentation part 9.1313024 magnetization
Broyden mixing:
rms(total) = 0.19693E-03 rms(broyden)= 0.19679E-03
rms(prec ) = 0.35016E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8303
5.2350 2.8344 2.4315 1.9878 1.0912 1.0912 1.2555 1.1761 0.9491 1.0406
1.0406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1654.73382036
-Hartree energ DENC = -6082.58236228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.56603121
PAW double counting = 5655.05472457 -5692.58443240
entropy T*S EENTRO = -0.05520642
eigenvalues EBANDS = -1009.85944925
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40690477 eV
energy without entropy = -59.35169835 energy(sigma->0) = -59.38850263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1289775E-04 (-0.1303054E-06)
number of electron 63.0000209 magnetization
augmentation part 9.1313207 magnetization
Broyden mixing:
rms(total) = 0.10506E-03 rms(broyden)= 0.10503E-03
rms(prec ) = 0.22217E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9145
5.7882 3.0326 2.4769 2.1430 1.9068 1.3762 1.1322 1.1322 0.9750 0.9750
1.0181 1.0181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1654.73382036
-Hartree energ DENC = -6082.56944123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.56579726
PAW double counting = 5655.06568538 -5692.59541683
entropy T*S EENTRO = -0.05520636
eigenvalues EBANDS = -1009.87212570
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40691767 eV
energy without entropy = -59.35171131 energy(sigma->0) = -59.38851555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1403074E-04 (-0.1955563E-06)
number of electron 63.0000209 magnetization
augmentation part 9.1313518 magnetization
Broyden mixing:
rms(total) = 0.11002E-03 rms(broyden)= 0.10996E-03
rms(prec ) = 0.16501E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9272
6.0822 3.4340 2.5612 2.1449 2.1000 1.1308 1.1308 1.2140 1.2140 1.0377
1.0377 0.9835 0.9835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1654.73382036
-Hartree energ DENC = -6082.55165740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.56558345
PAW double counting = 5655.01400941 -5692.54399994
entropy T*S EENTRO = -0.05520634
eigenvalues EBANDS = -1009.88945068
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40693170 eV
energy without entropy = -59.35172536 energy(sigma->0) = -59.38852959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5137587E-05 (-0.5462277E-07)
number of electron 63.0000209 magnetization
augmentation part 9.1313518 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1654.73382036
-Hartree energ DENC = -6082.54652495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.56568304
PAW double counting = 5655.02324068 -5692.55337180
entropy T*S EENTRO = -0.05520639
eigenvalues EBANDS = -1009.89454721
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40693684 eV
energy without entropy = -59.35173045 energy(sigma->0) = -59.38853471
--------------------------------------------------------------------------------------------------------
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 -64.4011 2 -61.4822 3 -64.3898 4 -85.7090 5 -86.1687
6 -86.2118 7 -86.1699 8 -86.2304 9 -86.1861 10 -86.2412
11 -42.9516 12 -41.4764
E-fermi : -5.5540 XC(G=0): -2.7215 alpha+bet : -1.2619
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.6413 2.00000
2 -32.4937 2.00000
3 -30.5015 2.00000
4 -30.3331 2.00000
5 -30.2846 2.00000
6 -30.2516 2.00000
7 -30.2101 2.00000
8 -19.8056 2.00000
9 -17.2635 2.00000
10 -15.9626 2.00000
11 -14.4535 2.00000
12 -14.4456 2.00000
13 -14.3281 2.00000
14 -14.0092 2.00000
15 -13.6900 2.00000
16 -13.1392 2.00000
17 -12.2734 2.00000
18 -10.7554 2.00000
19 -10.7348 2.00000
20 -10.6220 2.00000
21 -10.5449 2.00000
22 -10.1191 2.00000
23 -10.0869 2.00000
24 -9.8731 2.00000
25 -9.7152 2.00000
26 -9.5313 2.00000
27 -9.3964 2.00000
28 -9.1775 2.00000
29 -9.0553 2.00000
30 -8.3450 2.00000
31 -8.1242 2.00000
32 -5.5718 1.14997
33 -0.0190 0.00000
34 0.3658 0.00000
35 1.1937 0.00000
36 1.7564 0.00000
37 1.8749 0.00000
38 1.9668 0.00000
39 2.2533 0.00000
40 2.6290 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.6410 2.00000
2 -32.4936 2.00000
3 -30.5012 2.00000
4 -30.3321 2.00000
5 -30.2841 2.00000
6 -30.2507 2.00000
7 -30.2092 2.00000
8 -19.8055 2.00000
9 -17.2634 2.00000
10 -15.9620 2.00000
11 -14.4532 2.00000
12 -14.4448 2.00000
13 -14.3279 2.00000
14 -14.0090 2.00000
15 -13.6893 2.00000
16 -13.1391 2.00000
17 -12.2728 2.00000
18 -10.7554 2.00000
19 -10.7345 2.00000
20 -10.6212 2.00000
21 -10.5444 2.00000
22 -10.1187 2.00000
23 -10.0859 2.00000
24 -9.8722 2.00000
25 -9.7145 2.00000
26 -9.5307 2.00000
27 -9.3963 2.00000
28 -9.1766 2.00000
29 -9.0543 2.00000
30 -8.3443 2.00000
31 -8.1232 2.00000
32 -5.5716 1.14828
33 -0.0529 0.00000
34 0.5926 0.00000
35 0.8469 0.00000
36 1.5489 0.00000
37 1.9217 0.00000
38 2.2336 0.00000
39 2.6670 0.00000
40 2.7318 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.6407 2.00000
2 -32.4931 2.00000
3 -30.5010 2.00000
4 -30.3323 2.00000
5 -30.2840 2.00000
6 -30.2513 2.00000
7 -30.2093 2.00000
8 -19.8056 2.00000
9 -17.2632 2.00000
10 -15.9613 2.00000
11 -14.4533 2.00000
12 -14.4443 2.00000
13 -14.3273 2.00000
14 -14.0094 2.00000
15 -13.6896 2.00000
16 -13.1385 2.00000
17 -12.2757 2.00000
18 -10.7545 2.00000
19 -10.7364 2.00000
20 -10.6213 2.00000
21 -10.5450 2.00000
22 -10.1181 2.00000
23 -10.0891 2.00000
24 -9.8727 2.00000
25 -9.7149 2.00000
26 -9.5306 2.00000
27 -9.3940 2.00000
28 -9.1799 2.00000
29 -9.0533 2.00000
30 -8.3508 2.00000
31 -8.1226 2.00000
32 -5.5374 0.86000
33 0.0344 0.00000
34 0.5991 0.00000
35 1.1390 0.00000
36 1.3413 0.00000
37 1.7787 0.00000
38 2.1737 0.00000
39 2.2788 0.00000
40 2.3551 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.6406 2.00000
2 -32.4933 2.00000
3 -30.5012 2.00000
4 -30.3328 2.00000
5 -30.2838 2.00000
6 -30.2509 2.00000
7 -30.2094 2.00000
8 -19.8053 2.00000
9 -17.2639 2.00000
10 -15.9613 2.00000
11 -14.4539 2.00000
12 -14.4460 2.00000
13 -14.3278 2.00000
14 -14.0076 2.00000
15 -13.6900 2.00000
16 -13.1386 2.00000
17 -12.2736 2.00000
18 -10.7575 2.00000
19 -10.7330 2.00000
20 -10.6212 2.00000
21 -10.5415 2.00000
22 -10.1190 2.00000
23 -10.0855 2.00000
24 -9.8732 2.00000
25 -9.7148 2.00000
26 -9.5298 2.00000
27 -9.3961 2.00000
28 -9.1780 2.00000
29 -9.0535 2.00000
30 -8.3447 2.00000
31 -8.1238 2.00000
32 -5.5702 1.13662
33 -0.0705 0.00000
34 0.7497 0.00000
35 1.0658 0.00000
36 1.3352 0.00000
37 2.0513 0.00000
38 2.0719 0.00000
39 2.3550 0.00000
40 2.4251 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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29 -9.0538 2.00000
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31 -8.1229 2.00000
32 -5.5375 0.86121
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34 0.7389 0.00000
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36 1.3524 0.00000
37 1.4668 0.00000
38 1.6957 0.00000
39 2.2465 0.00000
40 2.5056 0.00000
k-point 6 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.6409 2.00000
2 -32.4941 2.00000
3 -30.5012 2.00000
4 -30.3331 2.00000
5 -30.2846 2.00000
6 -30.2512 2.00000
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21 -10.5416 2.00000
22 -10.1201 2.00000
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32 -5.5703 1.13723
33 -0.0812 0.00000
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35 1.2935 0.00000
36 1.3708 0.00000
37 1.4576 0.00000
38 1.7844 0.00000
39 2.2736 0.00000
40 2.6254 0.00000
k-point 7 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.6419 2.00000
2 -32.4944 2.00000
3 -30.5028 2.00000
4 -30.3336 2.00000
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6 -30.2530 2.00000
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40 2.5352 0.00000
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band No. band energies occupation
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2 -32.4935 2.00000
3 -30.5015 2.00000
4 -30.3327 2.00000
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6 -30.2517 2.00000
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40 2.1779 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
10.565 14.058 -0.007 0.005 -0.003 0.020 -0.016 0.009
14.058 18.705 -0.009 0.007 -0.004 0.027 -0.021 0.012
-0.007 -0.009 -4.689 -0.006 0.004 9.191 0.012 -0.008
0.005 0.007 -0.006 -4.692 -0.003 0.012 9.197 0.006
-0.003 -0.004 0.004 -0.003 -4.695 -0.008 0.006 9.203
0.020 0.027 9.191 0.012 -0.008 -20.175 -0.025 0.016
-0.016 -0.021 0.012 9.197 0.006 -0.025 -20.188 -0.013
0.009 0.012 -0.008 0.006 9.203 0.016 -0.013 -20.200
total augmentation occupancy for first ion, spin component: 1
7.568 -3.643 -0.188 0.149 -0.094 -0.052 0.041 -0.025
-3.643 1.994 0.222 -0.175 0.108 0.038 -0.030 0.018
-0.188 0.222 1.484 -0.087 0.056 0.133 0.008 -0.004
0.149 -0.175 -0.087 1.428 -0.042 0.008 0.136 0.004
-0.094 0.108 0.056 -0.042 1.387 -0.004 0.004 0.140
-0.052 0.038 0.133 0.008 -0.004 0.015 0.003 -0.002
0.041 -0.030 0.008 0.136 0.004 0.003 0.017 0.001
-0.025 0.018 -0.004 0.004 0.140 -0.002 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 -47.65695 599.33029 1103.05709 137.09712 -332.87161 -206.59524
Hartree 1434.24153 2112.72839 2535.56142 143.47415 -298.70217 -262.72311
E(xc) -329.67680 -329.70119 -329.50765 -0.08598 0.08401 0.43896
Local -2259.79700 -3586.64815 -4500.03573 -288.07611 638.69992 498.46800
n-local -294.02524 -295.25625 -294.15534 -0.38026 -0.57025 1.07727
augment 123.93972 124.39312 122.61810 1.00296 -0.68332 -3.62491
Kinetic 1340.73717 1342.82940 1330.36748 6.84877 -5.80770 -26.60553
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.4045006 -8.4913154 -8.2615540 -0.1193565 0.1488821 0.4354438
in kB -21.0398443 -21.2571767 -20.6819915 -0.2987972 0.3727117 1.0900908
external PRESSURE = -20.9930042 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
-----------------------------------------------------------------------------------------------
0.494E+02 -.104E+02 -.404E+02 -.462E+02 0.173E+02 0.350E+02 -.320E+01 -.687E+01 0.536E+01 0.329E-03 -.199E-05 -.291E-04
0.135E+02 -.142E+03 -.831E+02 -.860E+01 0.143E+03 0.892E+02 -.485E+01 -.278E+00 -.607E+01 0.425E-03 -.262E-03 0.439E-04
-.490E+02 -.428E+02 0.991E+01 0.408E+02 0.438E+02 -.578E+01 0.825E+01 -.995E+00 -.412E+01 -.144E-03 -.219E-03 -.735E-04
0.398E+03 -.225E+03 0.292E+03 -.434E+03 0.237E+03 -.329E+03 0.365E+02 -.118E+02 0.370E+02 0.732E-03 -.253E-03 -.338E-03
0.520E+03 -.854E+02 -.257E+03 -.570E+03 0.979E+02 0.279E+03 0.495E+02 -.125E+02 -.218E+02 0.160E-02 -.144E-03 -.197E-03
0.186E+03 0.478E+03 0.174E+03 -.193E+03 -.525E+03 -.204E+03 0.699E+01 0.467E+02 0.299E+02 0.881E-03 0.597E-03 -.134E-04
-.242E+03 -.426E+03 0.271E+03 0.256E+03 0.471E+03 -.299E+03 -.145E+02 -.452E+02 0.280E+02 -.851E-03 -.746E-03 0.355E-03
-.511E+03 0.361E+02 -.267E+03 0.551E+03 -.465E+02 0.304E+03 -.406E+02 0.104E+02 -.365E+02 -.161E-02 0.466E-04 -.686E-03
-.141E+03 0.346E+03 0.394E+03 0.140E+03 -.388E+03 -.431E+03 0.123E+01 0.423E+02 0.371E+02 -.401E-03 0.269E-03 0.175E-03
-.220E+03 0.144E+03 -.447E+03 0.255E+03 -.155E+03 0.490E+03 -.343E+02 0.115E+02 -.422E+02 -.241E-03 0.342E-03 -.379E-03
0.815E+00 -.875E+02 -.581E+02 -.261E+00 0.922E+02 0.616E+02 -.527E+00 -.461E+01 -.349E+01 0.778E-04 -.239E-04 -.112E-04
-.850E+01 -.127E+02 -.105E+02 0.851E+01 0.128E+02 0.105E+02 -.311E-01 -.101E+00 0.311E-01 -.206E-04 -.152E-04 -.432E-04
-----------------------------------------------------------------------------------------------
-.442E+01 -.285E+02 -.232E+02 -.213E-13 -.124E-13 0.995E-13 0.443E+01 0.285E+02 0.232E+02 0.780E-03 -.409E-03 -.120E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84581 3.37970 4.33060 0.004060 0.017973 -0.015577
4.36137 4.56211 3.48606 0.001784 -0.021660 -0.012516
5.71741 4.33646 2.78619 -0.021477 0.002316 0.011897
3.41625 4.84743 2.51467 0.007516 -0.015843 0.002412
2.64035 3.70615 4.86225 -0.010118 -0.005912 -0.003682
3.68930 2.24941 3.59951 -0.003155 -0.017008 0.007238
6.05991 5.46358 2.10788 -0.009884 0.001855 -0.015886
6.69159 4.08429 3.69745 0.008389 0.000066 -0.002912
5.67738 3.31320 1.90171 0.013281 -0.010736 -0.004720
4.69937 3.11599 5.35304 0.000850 -0.012885 0.006738
4.46949 5.43641 4.15449 0.026740 0.077704 0.003742
5.16431 7.54653 3.88738 -0.017987 -0.015871 0.023265
-----------------------------------------------------------------------------------
total drift: 0.001501 0.008626 -0.005768
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.4069368392 eV
energy without entropy= -59.3517304521 energy(sigma->0) = -59.38853471
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.299 0.111 2.065
2 0.674 1.419 0.051 2.144
3 0.654 1.299 0.111 2.064
4 1.480 3.714 0.011 5.205
5 1.483 3.725 0.012 5.219
6 1.483 3.725 0.012 5.220
7 1.483 3.723 0.012 5.218
8 1.483 3.725 0.012 5.219
9 1.483 3.726 0.012 5.220
10 1.483 3.725 0.012 5.219
11 0.162 0.002 0.000 0.165
12 0.097 0.000 0.000 0.097
--------------------------------------------------
tot 12.62 30.08 0.35 43.06
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): 81.603
User time (sec): 75.532
System time (sec): 6.071
Elapsed time (sec): 84.319
Maximum memory used (kb): 678408.
Average memory used (kb): N/A
Minor page faults: 87735
Major page faults: 9
Voluntary context switches: 6499