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 16:16:23
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 0.386 0.424 0.533- 10 1.35 5 1.35 6 1.38 2 1.50
2 0.441 0.529 0.395- 4 1.33 3 1.50 1 1.50
3 0.582 0.521 0.330- 8 1.35 7 1.36 9 1.37 2 1.50
4 0.352 0.580 0.283- 2 1.33
5 0.264 0.480 0.580- 1 1.35
6 0.370 0.261 0.482- 1 1.38
7 0.617 0.668 0.257- 3 1.36
8 0.670 0.485 0.452- 3 1.35
9 0.592 0.400 0.209- 3 1.37
10 0.466 0.422 0.669- 1 1.35
11 0.466 0.805 0.555- 12 0.76
12 0.452 0.898 0.554- 11 0.76
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 .
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)
0.385556000 0.423635510 0.533225510
0.441230600 0.528914740 0.394559570
0.581619430 0.520871290 0.329686860
0.352092550 0.580446220 0.283047090
0.263581610 0.480166530 0.579698380
0.369734090 0.260618570 0.482039200
0.617338680 0.667532080 0.257000650
0.670362170 0.484818890 0.451788840
0.592312190 0.399513780 0.208872500
0.466102670 0.421551160 0.668860170
0.465533090 0.805030000 0.555050640
0.451893510 0.898199410 0.554299900
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)
0.38555600 0.42363551 0.53322551
0.44123060 0.52891474 0.39455957
0.58161943 0.52087129 0.32968686
0.35209255 0.58044622 0.28304709
0.26358161 0.48016653 0.57969838
0.36973409 0.26061857 0.48203920
0.61733868 0.66753208 0.25700065
0.67036217 0.48481889 0.45178884
0.59231219 0.39951378 0.20887250
0.46610267 0.42155116 0.66886017
0.46553309 0.80503000 0.55505064
0.45189351 0.89819941 0.55429990
position of ions in cartesian coordinates (Angst):
3.85556000 3.38908408 4.26580408
4.41230600 4.23131792 3.15647656
5.81619430 4.16697032 2.63749488
3.52092550 4.64356976 2.26437672
2.63581610 3.84133224 4.63758704
3.69734090 2.08494856 3.85631360
6.17338680 5.34025664 2.05600520
6.70362170 3.87855112 3.61431072
5.92312190 3.19611024 1.67098000
4.66102670 3.37240928 5.35088136
4.65533090 6.44024000 4.44040512
4.51893510 7.18559528 4.43439920
--------------------------------------------------------------------------------------------------------
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 65903. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1268. 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 1343
Maximum index for augmentation-charges 392 (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 : 768
total energy-change (2. order) : 0.6218109E+03 (-0.2243424E+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 = 1532.42342004
-Hartree energ DENC = -5891.48620541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.24123445
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.03714869
eigenvalues EBANDS = -392.21333889
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 621.81090208 eV
energy without entropy = 621.84805076 energy(sigma->0) = 621.82328497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.5824988E+03 (-0.5569798E+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 = 1532.42342004
-Hartree energ DENC = -5891.48620541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.24123445
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.00741408
eigenvalues EBANDS = -974.74191668
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 39.31205890 eV
energy without entropy = 39.31947298 energy(sigma->0) = 39.31453026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1009881E+03 (-0.1005930E+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 = 1532.42342004
-Hartree energ DENC = -5891.48620541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.24123445
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.04912060
eigenvalues EBANDS = -1075.68827113
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.67600207 eV
energy without entropy = -61.62688147 energy(sigma->0) = -61.65962854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1573885E+01 (-0.1563325E+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 = 1532.42342004
-Hartree energ DENC = -5891.48620541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.24123445
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05602306
eigenvalues EBANDS = -1077.25525326
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.24988666 eV
energy without entropy = -63.19386360 energy(sigma->0) = -63.23121231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.3916996E-01 (-0.3915875E-01)
number of electron 62.9999853 magnetization
augmentation part 9.5707241 magnetization
Broyden mixing:
rms(total) = 0.13366E+01 rms(broyden)= 0.13307E+01
rms(prec ) = 0.15903E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1532.42342004
-Hartree energ DENC = -5891.48620541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.24123445
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05603457
eigenvalues EBANDS = -1077.29441171
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.28905662 eV
energy without entropy = -63.23302206 energy(sigma->0) = -63.27037843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2832545E+01 (-0.9404449E+00)
number of electron 62.9999860 magnetization
augmentation part 9.1205922 magnetization
Broyden mixing:
rms(total) = 0.68922E+00 rms(broyden)= 0.68819E+00
rms(prec ) = 0.76446E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2908
1.2908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1532.42342004
-Hartree energ DENC = -5938.46858185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.08951324
PAW double counting = 4688.65767924 -4727.69179277
entropy T*S EENTRO = -0.05588977
eigenvalues EBANDS = -1029.73082873
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.45651117 eV
energy without entropy = -60.40062139 energy(sigma->0) = -60.43788124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.3072750E+00 (-0.9598467E-01)
number of electron 62.9999859 magnetization
augmentation part 9.1230801 magnetization
Broyden mixing:
rms(total) = 0.30827E+00 rms(broyden)= 0.30822E+00
rms(prec ) = 0.34367E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5795
1.0656 2.0933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1532.42342004
-Hartree energ DENC = -5945.88011237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.90719879
PAW double counting = 5159.26246306 -5197.39725344
entropy T*S EENTRO = -0.05579238
eigenvalues EBANDS = -1023.72912935
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.14923621 eV
energy without entropy = -60.09344383 energy(sigma->0) = -60.13063875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.3769248E-01 (-0.2141533E-01)
number of electron 62.9999859 magnetization
augmentation part 9.1366629 magnetization
Broyden mixing:
rms(total) = 0.57413E-01 rms(broyden)= 0.57363E-01
rms(prec ) = 0.67712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4998
2.3678 1.0658 1.0658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1532.42342004
-Hartree energ DENC = -5950.10911891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.46844976
PAW double counting = 5557.30820441 -5594.86113448
entropy T*S EENTRO = -0.05573098
eigenvalues EBANDS = -1020.60560301
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.11154373 eV
energy without entropy = -60.05581275 energy(sigma->0) = -60.09296674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3231683E-02 (-0.3127721E-02)
number of electron 62.9999859 magnetization
augmentation part 9.1245599 magnetization
Broyden mixing:
rms(total) = 0.27151E-01 rms(broyden)= 0.27129E-01
rms(prec ) = 0.31945E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6295
2.2624 2.2624 0.9966 0.9966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1532.42342004
-Hartree energ DENC = -5952.13043984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.65553918
PAW double counting = 5632.79452296 -5670.31661984
entropy T*S EENTRO = -0.05573329
eigenvalues EBANDS = -1018.80543408
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.11477541 eV
energy without entropy = -60.05904213 energy(sigma->0) = -60.09619765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.7635902E-03 (-0.3006436E-03)
number of electron 62.9999859 magnetization
augmentation part 9.1265612 magnetization
Broyden mixing:
rms(total) = 0.70471E-02 rms(broyden)= 0.70409E-02
rms(prec ) = 0.10065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5346
2.4520 2.0079 1.0455 1.0455 1.1221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1532.42342004
-Hartree energ DENC = -5951.72418339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.63117604
PAW double counting = 5645.37767262 -5682.87547464
entropy T*S EENTRO = -0.05574729
eigenvalues EBANDS = -1019.21237183
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.11553900 eV
energy without entropy = -60.05979171 energy(sigma->0) = -60.09695657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2288062E-03 (-0.3198195E-04)
number of electron 62.9999859 magnetization
augmentation part 9.1273862 magnetization
Broyden mixing:
rms(total) = 0.28181E-02 rms(broyden)= 0.28167E-02
rms(prec ) = 0.52940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5803
2.5251 2.2383 1.6543 1.0271 1.0271 1.0101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1532.42342004
-Hartree energ DENC = -5951.71128278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.63443070
PAW double counting = 5649.72997863 -5687.22762074
entropy T*S EENTRO = -0.05574614
eigenvalues EBANDS = -1019.22891696
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.11576781 eV
energy without entropy = -60.06002167 energy(sigma->0) = -60.09718577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.2825839E-03 (-0.9449311E-05)
number of electron 62.9999859 magnetization
augmentation part 9.1275715 magnetization
Broyden mixing:
rms(total) = 0.12529E-02 rms(broyden)= 0.12519E-02
rms(prec ) = 0.30607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5363
2.5940 2.3794 1.4079 1.0081 1.1893 1.0877 1.0877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1532.42342004
-Hartree energ DENC = -5951.75309135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.63705349
PAW double counting = 5649.21745443 -5686.72223739
entropy T*S EENTRO = -0.05574594
eigenvalues EBANDS = -1019.18287310
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.11605040 eV
energy without entropy = -60.06030445 energy(sigma->0) = -60.09746841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2185323E-03 (-0.2956879E-05)
number of electron 62.9999859 magnetization
augmentation part 9.1273453 magnetization
Broyden mixing:
rms(total) = 0.79004E-03 rms(broyden)= 0.78936E-03
rms(prec ) = 0.20020E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5755
2.9498 2.4341 1.8061 1.3214 0.9758 0.9758 1.0706 1.0706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1532.42342004
-Hartree energ DENC = -5951.81018349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.63950395
PAW double counting = 5648.95703703 -5686.46400217
entropy T*S EENTRO = -0.05574646
eigenvalues EBANDS = -1019.12626726
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.11626893 eV
energy without entropy = -60.06052246 energy(sigma->0) = -60.09768677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.2009416E-03 (-0.1386204E-05)
number of electron 62.9999859 magnetization
augmentation part 9.1272906 magnetization
Broyden mixing:
rms(total) = 0.53669E-03 rms(broyden)= 0.53657E-03
rms(prec ) = 0.12213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6507
3.3239 2.5166 2.1883 1.3071 1.3071 1.0174 1.0174 1.0892 1.0892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1532.42342004
-Hartree energ DENC = -5951.86250671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.64110479
PAW double counting = 5648.73133689 -5686.23888841
entropy T*S EENTRO = -0.05574639
eigenvalues EBANDS = -1019.07515951
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.11646987 eV
energy without entropy = -60.06072348 energy(sigma->0) = -60.09788774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1571770E-03 (-0.1451280E-05)
number of electron 62.9999859 magnetization
augmentation part 9.1274150 magnetization
Broyden mixing:
rms(total) = 0.35085E-03 rms(broyden)= 0.35052E-03
rms(prec ) = 0.67633E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8200
4.7577 2.6610 2.3529 1.9218 1.1597 1.1597 1.2167 0.9431 1.0137 1.0137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1532.42342004
-Hartree energ DENC = -5951.89853376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.64058228
PAW double counting = 5648.66998229 -5686.17578837
entropy T*S EENTRO = -0.05574615
eigenvalues EBANDS = -1019.04051281
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.11662705 eV
energy without entropy = -60.06088090 energy(sigma->0) = -60.09804500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.7485842E-04 (-0.5614911E-06)
number of electron 62.9999859 magnetization
augmentation part 9.1274078 magnetization
Broyden mixing:
rms(total) = 0.14090E-03 rms(broyden)= 0.14071E-03
rms(prec ) = 0.31720E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8690
5.2964 2.8440 2.4312 2.0477 1.4900 1.1619 1.1619 1.0251 1.0251 1.0440
1.0322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1532.42342004
-Hartree energ DENC = -5951.93142108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.64048198
PAW double counting = 5648.83333248 -5686.33872842
entropy T*S EENTRO = -0.05574623
eigenvalues EBANDS = -1019.00801011
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.11670190 eV
energy without entropy = -60.06095567 energy(sigma->0) = -60.09811983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2601738E-04 (-0.2856966E-06)
number of electron 62.9999859 magnetization
augmentation part 9.1273725 magnetization
Broyden mixing:
rms(total) = 0.92181E-04 rms(broyden)= 0.92116E-04
rms(prec ) = 0.17375E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9423
6.0339 3.0763 2.4971 2.1486 1.9855 1.1718 1.1718 1.2425 0.9746 0.9746
1.0156 1.0156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1532.42342004
-Hartree energ DENC = -5951.95350914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.64081156
PAW double counting = 5648.88539428 -5686.39119869
entropy T*S EENTRO = -0.05574627
eigenvalues EBANDS = -1018.98586914
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.11672792 eV
energy without entropy = -60.06098165 energy(sigma->0) = -60.09814583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.8887368E-05 (-0.1107953E-06)
number of electron 62.9999859 magnetization
augmentation part 9.1273725 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1532.42342004
-Hartree energ DENC = -5951.96025242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.64079848
PAW double counting = 5648.84807617 -5686.35407835
entropy T*S EENTRO = -0.05574631
eigenvalues EBANDS = -1018.97892384
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.11673681 eV
energy without entropy = -60.06099050 energy(sigma->0) = -60.09815471
--------------------------------------------------------------------------------------------------------
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 -64.5595 2 -61.7942 3 -64.5207 4 -87.0670 5 -86.2924
6 -86.1201 7 -86.1976 8 -86.3338 9 -86.0689 10 -86.3176
11 -40.6667 12 -40.6392
E-fermi : -4.8972 XC(G=0): -2.7134 alpha+bet : -1.2619
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.6916 2.00000
2 -32.5121 2.00000
3 -31.7972 2.00000
4 -30.4462 2.00000
5 -30.3792 2.00000
6 -30.1999 2.00000
7 -30.1373 2.00000
8 -19.7990 2.00000
9 -17.5900 2.00000
10 -15.8998 2.00000
11 -14.7432 2.00000
12 -14.6352 2.00000
13 -14.2572 2.00000
14 -13.9808 2.00000
15 -13.8845 2.00000
16 -13.6840 2.00000
17 -11.8529 2.00000
18 -10.9917 2.00000
19 -10.7465 2.00000
20 -10.6710 2.00000
21 -10.5875 2.00000
22 -10.5361 2.00000
23 -10.0489 2.00000
24 -9.9308 2.00000
25 -9.7749 2.00000
26 -9.5829 2.00000
27 -9.4864 2.00000
28 -9.3426 2.00000
29 -9.1608 2.00000
30 -9.0901 2.00000
31 -8.6020 2.00000
32 -4.9100 1.10757
33 0.0616 -0.00000
34 0.4199 -0.00000
35 1.4827 0.00000
36 1.6407 0.00000
37 1.7699 0.00000
38 2.0627 0.00000
39 2.3567 0.00000
40 2.6121 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.6915 2.00000
2 -32.5119 2.00000
3 -31.7969 2.00000
4 -30.4452 2.00000
5 -30.3785 2.00000
6 -30.1991 2.00000
7 -30.1367 2.00000
8 -19.7988 2.00000
9 -17.5900 2.00000
10 -15.8994 2.00000
11 -14.7429 2.00000
12 -14.6348 2.00000
13 -14.2567 2.00000
14 -13.9805 2.00000
15 -13.8839 2.00000
16 -13.6836 2.00000
17 -11.8526 2.00000
18 -10.9911 2.00000
19 -10.7459 2.00000
20 -10.6708 2.00000
21 -10.5863 2.00000
22 -10.5353 2.00000
23 -10.0486 2.00000
24 -9.9307 2.00000
25 -9.7742 2.00000
26 -9.5822 2.00000
27 -9.4857 2.00000
28 -9.3423 2.00000
29 -9.1595 2.00000
30 -9.0892 2.00000
31 -8.6017 2.00000
32 -4.9095 1.10375
33 0.0830 -0.00000
34 0.5709 0.00000
35 0.8698 0.00000
36 1.6669 0.00000
37 2.0895 0.00000
38 2.3518 0.00000
39 2.6023 0.00000
40 2.6932 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.6912 2.00000
2 -32.5114 2.00000
3 -31.7965 2.00000
4 -30.4455 2.00000
5 -30.3782 2.00000
6 -30.1994 2.00000
7 -30.1374 2.00000
8 -19.7990 2.00000
9 -17.5896 2.00000
10 -15.8991 2.00000
11 -14.7428 2.00000
12 -14.6348 2.00000
13 -14.2550 2.00000
14 -13.9810 2.00000
15 -13.8838 2.00000
16 -13.6831 2.00000
17 -11.8548 2.00000
18 -10.9919 2.00000
19 -10.7466 2.00000
20 -10.6774 2.00000
21 -10.5867 2.00000
22 -10.5345 2.00000
23 -10.0454 2.00000
24 -9.9303 2.00000
25 -9.7809 2.00000
26 -9.5786 2.00000
27 -9.4812 2.00000
28 -9.3471 2.00000
29 -9.1521 2.00000
30 -9.0937 2.00000
31 -8.6020 2.00000
32 -4.8834 0.88371
33 0.1690 -0.00000
34 0.5373 0.00000
35 1.1053 0.00000
36 1.6939 0.00000
37 1.9275 0.00000
38 2.1189 0.00000
39 2.3029 0.00000
40 2.4531 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.6911 2.00000
2 -32.5119 2.00000
3 -31.7966 2.00000
4 -30.4458 2.00000
5 -30.3784 2.00000
6 -30.1993 2.00000
7 -30.1364 2.00000
8 -19.7986 2.00000
9 -17.5906 2.00000
10 -15.8983 2.00000
11 -14.7440 2.00000
12 -14.6353 2.00000
13 -14.2586 2.00000
14 -13.9781 2.00000
15 -13.8845 2.00000
16 -13.6824 2.00000
17 -11.8529 2.00000
18 -10.9907 2.00000
19 -10.7496 2.00000
20 -10.6702 2.00000
21 -10.5842 2.00000
22 -10.5338 2.00000
23 -10.0490 2.00000
24 -9.9314 2.00000
25 -9.7736 2.00000
26 -9.5821 2.00000
27 -9.4857 2.00000
28 -9.3425 2.00000
29 -9.1607 2.00000
30 -9.0885 2.00000
31 -8.6012 2.00000
32 -4.9096 1.10457
33 0.0494 -0.00000
34 0.9021 0.00000
35 0.9386 0.00000
36 1.7355 0.00000
37 1.8725 0.00000
38 2.0637 0.00000
39 2.3127 0.00000
40 2.4405 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.6916 2.00000
2 -32.5119 2.00000
3 -31.7972 2.00000
4 -30.4459 2.00000
5 -30.3787 2.00000
6 -30.1998 2.00000
7 -30.1378 2.00000
8 -19.7990 2.00000
9 -17.5900 2.00000
10 -15.8992 2.00000
11 -14.7432 2.00000
12 -14.6349 2.00000
13 -14.2552 2.00000
14 -13.9815 2.00000
15 -13.8842 2.00000
16 -13.6835 2.00000
17 -11.8553 2.00000
18 -10.9924 2.00000
19 -10.7472 2.00000
20 -10.6776 2.00000
21 -10.5865 2.00000
22 -10.5351 2.00000
23 -10.0458 2.00000
24 -9.9305 2.00000
25 -9.7815 2.00000
26 -9.5793 2.00000
27 -9.4821 2.00000
28 -9.3472 2.00000
29 -9.1526 2.00000
30 -9.0945 2.00000
31 -8.6030 2.00000
32 -4.8839 0.88727
33 0.1490 -0.00000
34 0.6858 0.00000
35 1.2212 0.00000
36 1.3114 0.00000
37 1.5132 0.00000
38 2.1023 0.00000
39 2.4980 0.00000
40 2.6277 0.00000
k-point 6 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.6917 2.00000
2 -32.5122 2.00000
3 -31.7972 2.00000
4 -30.4460 2.00000
5 -30.3786 2.00000
6 -30.1997 2.00000
7 -30.1372 2.00000
8 -19.7986 2.00000
9 -17.5908 2.00000
10 -15.8984 2.00000
11 -14.7444 2.00000
12 -14.6356 2.00000
13 -14.2589 2.00000
14 -13.9786 2.00000
15 -13.8849 2.00000
16 -13.6829 2.00000
17 -11.8532 2.00000
18 -10.9911 2.00000
19 -10.7499 2.00000
20 -10.6712 2.00000
21 -10.5843 2.00000
22 -10.5341 2.00000
23 -10.0501 2.00000
24 -9.9315 2.00000
25 -9.7747 2.00000
26 -9.5825 2.00000
27 -9.4869 2.00000
28 -9.3429 2.00000
29 -9.1613 2.00000
30 -9.0887 2.00000
31 -8.6018 2.00000
32 -4.9102 1.10974
33 0.0522 -0.00000
34 0.9517 0.00000
35 1.2670 0.00000
36 1.3094 0.00000
37 1.4452 0.00000
38 1.8484 0.00000
39 2.4399 0.00000
40 2.6888 0.00000
k-point 7 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.6926 2.00000
2 -32.5128 2.00000
3 -31.7981 2.00000
4 -30.4472 2.00000
5 -30.3793 2.00000
6 -30.2008 2.00000
7 -30.1384 2.00000
8 -19.7991 2.00000
9 -17.5911 2.00000
10 -15.8987 2.00000
11 -14.7449 2.00000
12 -14.6359 2.00000
13 -14.2576 2.00000
14 -13.9797 2.00000
15 -13.8851 2.00000
16 -13.6832 2.00000
17 -11.8562 2.00000
18 -10.9930 2.00000
19 -10.7519 2.00000
20 -10.6784 2.00000
21 -10.5855 2.00000
22 -10.5348 2.00000
23 -10.0476 2.00000
24 -9.9323 2.00000
25 -9.7825 2.00000
26 -9.5808 2.00000
27 -9.4827 2.00000
28 -9.3488 2.00000
29 -9.1544 2.00000
30 -9.0949 2.00000
31 -8.6034 2.00000
32 -4.8864 0.90901
33 0.1287 -0.00000
34 0.9372 0.00000
35 1.3421 0.00000
36 1.3828 0.00000
37 1.6848 0.00000
38 1.9750 0.00000
39 2.1907 0.00000
40 2.4826 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.6914 2.00000
2 -32.5118 2.00000
3 -31.7969 2.00000
4 -30.4460 2.00000
5 -30.3791 2.00000
6 -30.1989 2.00000
7 -30.1374 2.00000
8 -19.7987 2.00000
9 -17.5907 2.00000
10 -15.8980 2.00000
11 -14.7444 2.00000
12 -14.6351 2.00000
13 -14.2568 2.00000
14 -13.9793 2.00000
15 -13.8843 2.00000
16 -13.6827 2.00000
17 -11.8550 2.00000
18 -10.9917 2.00000
19 -10.7510 2.00000
20 -10.6773 2.00000
21 -10.5845 2.00000
22 -10.5331 2.00000
23 -10.0462 2.00000
24 -9.9313 2.00000
25 -9.7811 2.00000
26 -9.5788 2.00000
27 -9.4824 2.00000
28 -9.3479 2.00000
29 -9.1524 2.00000
30 -9.0936 2.00000
31 -8.6020 2.00000
32 -4.8847 0.89439
33 0.1198 -0.00000
34 1.0524 0.00000
35 1.4255 0.00000
36 1.4861 0.00000
37 1.6683 0.00000
38 1.7721 0.00000
39 1.9664 0.00000
40 2.1066 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
10.574 14.070 -0.004 0.006 -0.003 0.012 -0.018 0.009
14.070 18.722 -0.005 0.008 -0.004 0.015 -0.024 0.012
-0.004 -0.005 -4.699 -0.004 0.003 9.213 0.008 -0.006
0.006 0.008 -0.004 -4.698 -0.004 0.008 9.209 0.007
-0.003 -0.004 0.003 -0.004 -4.704 -0.006 0.007 9.220
0.012 0.015 9.213 0.008 -0.006 -20.220 -0.018 0.011
-0.018 -0.024 0.008 9.209 0.007 -0.018 -20.211 -0.015
0.009 0.012 -0.006 0.007 9.220 0.011 -0.015 -20.234
total augmentation occupancy for first ion, spin component: 1
7.594 -3.639 -0.048 0.152 -0.069 -0.025 0.051 -0.024
-3.639 1.966 0.096 -0.190 0.090 0.021 -0.038 0.018
-0.048 0.096 1.410 -0.093 0.035 0.134 0.002 -0.003
0.152 -0.190 -0.093 1.501 -0.058 0.002 0.137 0.004
-0.069 0.090 0.035 -0.058 1.407 -0.003 0.004 0.142
-0.025 0.021 0.134 0.002 -0.003 0.016 0.002 -0.001
0.051 -0.038 0.002 0.137 0.004 0.002 0.016 0.002
-0.024 0.018 -0.003 0.004 0.142 -0.001 0.002 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 -56.33372 433.00794 1155.74589 45.84768 -307.20964 -190.67047
Hartree 1403.87744 1964.33947 2583.74471 82.28614 -236.79715 -253.51485
E(xc) -329.77591 -329.86942 -329.75973 -0.23873 -0.18595 0.44149
Local -2220.50605 -3264.59847 -4606.84354 -141.06818 542.51506 473.06593
n-local -295.04895 -295.75672 -294.99907 -0.04833 -0.06474 0.27541
augment 124.34275 123.19800 123.21602 1.31487 -0.54205 -3.55157
Kinetic 1341.59232 1337.78305 1337.03895 11.61003 2.34174 -25.47556
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.0190337 -8.0630731 -8.0236934 -0.2965287 0.0572566 0.5703728
in kB -20.0748657 -20.1851140 -20.0865308 -0.7423306 0.1433362 1.4278724
external PRESSURE = -20.1155035 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
-----------------------------------------------------------------------------------------------
0.442E+02 -.591E+01 -.169E+02 -.412E+02 0.999E+01 0.108E+02 -.296E+01 -.402E+01 0.603E+01 -.430E-03 -.351E-04 -.157E-04
0.935E+01 -.803E+02 -.380E+02 -.255E+01 0.804E+02 0.463E+02 -.655E+01 -.187E+00 -.800E+01 -.424E-03 0.191E-03 -.212E-04
-.382E+02 -.257E+02 0.154E+02 0.308E+02 0.258E+02 -.130E+02 0.738E+01 -.745E-01 -.244E+01 -.134E-03 0.842E-04 0.322E-03
0.379E+03 -.207E+03 0.314E+03 -.419E+03 0.226E+03 -.353E+03 0.395E+02 -.192E+02 0.391E+02 -.321E-03 0.195E-03 0.851E-03
0.526E+03 -.137E+03 -.200E+03 -.576E+03 0.156E+03 0.216E+03 0.505E+02 -.182E+02 -.161E+02 -.654E-03 0.229E-03 0.636E-04
0.162E+03 0.497E+03 0.783E+02 -.168E+03 -.546E+03 -.936E+02 0.623E+01 0.494E+02 0.153E+02 -.707E-03 -.412E-03 0.426E-03
-.243E+03 -.441E+03 0.230E+03 0.258E+03 0.489E+03 -.254E+03 -.152E+02 -.477E+02 0.237E+02 -.706E-05 -.109E-03 0.732E-03
-.482E+03 0.633E+02 -.282E+03 0.520E+03 -.751E+02 0.322E+03 -.380E+02 0.118E+02 -.403E+02 -.229E-03 0.380E-03 -.180E-03
-.165E+03 0.338E+03 0.381E+03 0.169E+03 -.375E+03 -.418E+03 -.455E+01 0.372E+02 0.371E+02 0.966E-04 0.502E-03 0.923E-03
-.197E+03 0.385E+02 -.455E+03 0.230E+03 -.395E+02 0.501E+03 -.331E+02 0.975E+00 -.457E+02 -.698E-03 0.151E-03 -.675E-03
-.326E+01 -.167E+02 -.213E+02 0.414E+01 0.121E+02 0.214E+02 -.901E+00 0.480E+01 -.753E-01 -.890E-04 -.668E-06 0.746E-05
0.465E+01 -.319E+02 -.138E+02 -.551E+01 0.367E+02 0.138E+02 0.884E+00 -.487E+01 0.324E-01 -.110E-03 0.463E-04 0.144E-04
-----------------------------------------------------------------------------------------------
-.331E+01 -.990E+01 -.863E+01 0.241E-12 -.149E-12 0.213E-13 0.330E+01 0.990E+01 0.864E+01 -.371E-02 0.122E-02 0.245E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.85556 3.38908 4.26580 0.042504 0.066060 -0.077415
4.41231 4.23132 3.15648 0.252949 -0.151092 0.261913
5.81619 4.16697 2.63749 -0.074020 -0.009920 0.002746
3.52093 4.64357 2.26438 -0.217239 0.132828 -0.180232
2.63582 3.84133 4.63759 -0.133125 0.051542 -0.016107
3.69734 2.08495 3.85631 -0.039526 -0.149601 0.004185
6.17339 5.34026 2.05601 -0.013046 0.070601 -0.051811
6.70362 3.87855 3.61431 0.010739 -0.028329 0.047419
5.92312 3.19611 1.67098 0.075333 -0.047990 -0.064205
4.66103 3.37241 5.35088 0.100669 0.018046 0.051585
4.65533 6.44024 4.44041 -0.025458 0.163812 0.014768
4.51894 7.18560 4.43440 0.020220 -0.115956 0.007156
-----------------------------------------------------------------------------------
total drift: -0.007074 -0.000813 0.007364
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -60.1167368092 eV
energy without entropy= -60.0609905008 energy(sigma->0) = -60.09815471
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.650 1.303 0.113 2.066
2 0.680 1.392 0.053 2.125
3 0.650 1.303 0.113 2.066
4 1.482 3.710 0.014 5.206
5 1.483 3.725 0.012 5.220
6 1.485 3.715 0.011 5.211
7 1.484 3.723 0.012 5.218
8 1.483 3.725 0.012 5.221
9 1.485 3.715 0.011 5.211
10 1.483 3.725 0.012 5.220
11 0.156 0.001 0.000 0.157
12 0.154 0.001 0.000 0.156
--------------------------------------------------
tot 12.68 30.04 0.36 43.08
total amount of memory used by VASP MPI-rank0 65903. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1268. 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): 75.833
User time (sec): 69.785
System time (sec): 6.048
Elapsed time (sec): 77.105
Maximum memory used (kb): 637432.
Average memory used (kb): N/A
Minor page faults: 86866
Major page faults: 0
Voluntary context switches: 5217