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 16:16:24
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 0.531- 10 1.35 5 1.35 6 1.38 2 1.50
2 0.443 0.521 0.387- 4 1.33 3 1.50 1 1.50
3 0.584 0.515 0.325- 8 1.35 7 1.36 9 1.37 2 1.50
4 0.354 0.573 0.275- 2 1.33
5 0.264 0.484 0.572- 1 1.35
6 0.370 0.258 0.490- 1 1.38
7 0.620 0.664 0.256- 3 1.36
8 0.671 0.478 0.449- 3 1.35
9 0.598 0.396 0.202- 3 1.37
10 0.466 0.430 0.667- 1 1.35
11 0.474 0.821 0.563- 12 0.75
12 0.430 0.896 0.575- 11 0.75
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)
0.386076900 0.424022770 0.530962450
0.442813160 0.521221630 0.387397890
0.583830260 0.515110410 0.325303170
0.354301420 0.572527780 0.274905320
0.263739590 0.483523360 0.572449410
0.370260170 0.258113240 0.489851010
0.619536320 0.663733130 0.255881570
0.670885390 0.477869550 0.449026330
0.597851580 0.396433270 0.202455280
0.465676520 0.429744220 0.667493120
0.474160730 0.821244970 0.562753350
0.430384400 0.896486480 0.574902080
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)
0.38607690 0.42402277 0.53096245
0.44281316 0.52122163 0.38739789
0.58383026 0.51511041 0.32530317
0.35430142 0.57252778 0.27490532
0.26373959 0.48352336 0.57244941
0.37026017 0.25811324 0.48985101
0.61953632 0.66373313 0.25588157
0.67088539 0.47786955 0.44902633
0.59785158 0.39643327 0.20245528
0.46567652 0.42974422 0.66749312
0.47416073 0.82124497 0.56275335
0.43038440 0.89648648 0.57490208
position of ions in cartesian coordinates (Angst):
3.86076900 3.39218216 4.24769960
4.42813160 4.16977304 3.09918312
5.83830260 4.12088328 2.60242536
3.54301420 4.58022224 2.19924256
2.63739590 3.86818688 4.57959528
3.70260170 2.06490592 3.91880808
6.19536320 5.30986504 2.04705256
6.70885390 3.82295640 3.59221064
5.97851580 3.17146616 1.61964224
4.65676520 3.43795376 5.33994496
4.74160730 6.56995976 4.50202680
4.30384400 7.17189184 4.59921664
--------------------------------------------------------------------------------------------------------
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 65904. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1269. 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 1344
Maximum index for augmentation-charges 397 (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 : 760
total energy-change (2. order) : 0.6314981E+03 (-0.2231412E+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 = 1510.14155249
-Hartree energ DENC = -5869.40414499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.19148093
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.02060823
eigenvalues EBANDS = -382.29311934
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 631.49810144 eV
energy without entropy = 631.51870966 energy(sigma->0) = 631.50497085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.5884893E+03 (-0.5626284E+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 = 1510.14155249
-Hartree energ DENC = -5869.40414499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.19148093
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.00903644
eigenvalues EBANDS = -970.79402211
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 43.00877046 eV
energy without entropy = 43.01780690 energy(sigma->0) = 43.01178261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1044803E+03 (-0.1040207E+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 = 1510.14155249
-Hartree energ DENC = -5869.40414499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.19148093
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.03168187
eigenvalues EBANDS = -1075.25164803
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.47150090 eV
energy without entropy = -61.43981903 energy(sigma->0) = -61.46094028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1816884E+01 (-0.1788723E+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 = 1510.14155249
-Hartree energ DENC = -5869.40414499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.19148093
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05615515
eigenvalues EBANDS = -1077.04405883
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.28838498 eV
energy without entropy = -63.23222983 energy(sigma->0) = -63.26966660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.4486489E-01 (-0.4484064E-01)
number of electron 63.0000061 magnetization
augmentation part 9.5713831 magnetization
Broyden mixing:
rms(total) = 0.13389E+01 rms(broyden)= 0.13330E+01
rms(prec ) = 0.15937E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1510.14155249
-Hartree energ DENC = -5869.40414499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.19148093
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05619561
eigenvalues EBANDS = -1077.08888326
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.33324987 eV
energy without entropy = -63.27705426 energy(sigma->0) = -63.31451800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2849510E+01 (-0.9444563E+00)
number of electron 63.0000059 magnetization
augmentation part 9.1210482 magnetization
Broyden mixing:
rms(total) = 0.69018E+00 rms(broyden)= 0.68914E+00
rms(prec ) = 0.76616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2913
1.2913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1510.14155249
-Hartree energ DENC = -5916.79175048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.05529073
PAW double counting = 4688.44238259 -4727.47650523
entropy T*S EENTRO = -0.05610263
eigenvalues EBANDS = -1029.11857655
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.48373964 eV
energy without entropy = -60.42763701 energy(sigma->0) = -60.46503877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.3153005E+00 (-0.9642478E-01)
number of electron 63.0000059 magnetization
augmentation part 9.1240762 magnetization
Broyden mixing:
rms(total) = 0.30847E+00 rms(broyden)= 0.30843E+00
rms(prec ) = 0.34456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5796
1.0643 2.0948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1510.14155249
-Hartree energ DENC = -5924.40431160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.88520143
PAW double counting = 5159.03867753 -5197.17365672
entropy T*S EENTRO = -0.05603957
eigenvalues EBANDS = -1022.91983216
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.16843916 eV
energy without entropy = -60.11239959 energy(sigma->0) = -60.14975930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.4179165E-01 (-0.2259038E-01)
number of electron 63.0000059 magnetization
augmentation part 9.1356611 magnetization
Broyden mixing:
rms(total) = 0.56913E-01 rms(broyden)= 0.56866E-01
rms(prec ) = 0.67640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4951
2.3605 1.0624 1.0624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1510.14155249
-Hartree energ DENC = -5928.82139108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.46190775
PAW double counting = 5556.64684094 -5594.20784750
entropy T*S EENTRO = -0.05599819
eigenvalues EBANDS = -1019.61168136
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.12664751 eV
energy without entropy = -60.07064932 energy(sigma->0) = -60.10798145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3068790E-02 (-0.3147915E-02)
number of electron 63.0000058 magnetization
augmentation part 9.1242471 magnetization
Broyden mixing:
rms(total) = 0.27389E-01 rms(broyden)= 0.27368E-01
rms(prec ) = 0.32656E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6266
2.2587 2.2587 0.9944 0.9944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1510.14155249
-Hartree energ DENC = -5930.62405975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.63787875
PAW double counting = 5630.28104633 -5667.80486507
entropy T*S EENTRO = -0.05599988
eigenvalues EBANDS = -1018.02523861
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.12971630 eV
energy without entropy = -60.07371642 energy(sigma->0) = -60.11104968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.7581409E-03 (-0.3287573E-03)
number of electron 63.0000058 magnetization
augmentation part 9.1260487 magnetization
Broyden mixing:
rms(total) = 0.74312E-02 rms(broyden)= 0.74250E-02
rms(prec ) = 0.10879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5363
2.4542 1.9193 1.0420 1.0420 1.2237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1510.14155249
-Hartree energ DENC = -5930.11681310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.61237605
PAW double counting = 5643.43471181 -5680.93087792
entropy T*S EENTRO = -0.05601006
eigenvalues EBANDS = -1018.53538315
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13047444 eV
energy without entropy = -60.07446438 energy(sigma->0) = -60.11180442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2269735E-03 (-0.3957643E-04)
number of electron 63.0000058 magnetization
augmentation part 9.1269222 magnetization
Broyden mixing:
rms(total) = 0.30714E-02 rms(broyden)= 0.30700E-02
rms(prec ) = 0.58949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5830
2.5286 2.3020 1.5872 1.0316 1.0316 1.0169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1510.14155249
-Hartree energ DENC = -5930.09413312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.61609266
PAW double counting = 5647.85604664 -5685.35162071
entropy T*S EENTRO = -0.05600901
eigenvalues EBANDS = -1018.56259981
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13070142 eV
energy without entropy = -60.07469241 energy(sigma->0) = -60.11203175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3262348E-03 (-0.1023809E-04)
number of electron 63.0000058 magnetization
augmentation part 9.1271129 magnetization
Broyden mixing:
rms(total) = 0.13775E-02 rms(broyden)= 0.13767E-02
rms(prec ) = 0.33487E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5436
2.6418 2.3860 1.3166 1.3166 0.9723 1.0860 1.0860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1510.14155249
-Hartree energ DENC = -5930.10359524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.61749999
PAW double counting = 5647.21514731 -5684.71773148
entropy T*S EENTRO = -0.05600940
eigenvalues EBANDS = -1018.54786077
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13102765 eV
energy without entropy = -60.07501825 energy(sigma->0) = -60.11235785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2571326E-03 (-0.3486350E-05)
number of electron 63.0000058 magnetization
augmentation part 9.1268273 magnetization
Broyden mixing:
rms(total) = 0.87913E-03 rms(broyden)= 0.87837E-03
rms(prec ) = 0.21800E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5936
3.0216 2.4297 1.8675 1.2260 0.9936 0.9936 1.1086 1.1086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1510.14155249
-Hartree energ DENC = -5930.16194292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.62048544
PAW double counting = 5647.03315426 -5684.53800671
entropy T*S EENTRO = -0.05600985
eigenvalues EBANDS = -1018.49048694
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13128478 eV
energy without entropy = -60.07527494 energy(sigma->0) = -60.11261484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.2426944E-03 (-0.1786455E-05)
number of electron 63.0000058 magnetization
augmentation part 9.1268063 magnetization
Broyden mixing:
rms(total) = 0.52312E-03 rms(broyden)= 0.52297E-03
rms(prec ) = 0.12580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6694
3.4582 2.5262 2.1918 1.2882 1.2882 1.0237 1.0237 1.1121 1.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1510.14155249
-Hartree energ DENC = -5930.20909412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.62175988
PAW double counting = 5646.75882426 -5684.26394154
entropy T*S EENTRO = -0.05600987
eigenvalues EBANDS = -1018.44458802
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13152748 eV
energy without entropy = -60.07551761 energy(sigma->0) = -60.11285752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1722539E-03 (-0.1481096E-05)
number of electron 63.0000058 magnetization
augmentation part 9.1269323 magnetization
Broyden mixing:
rms(total) = 0.34838E-03 rms(broyden)= 0.34808E-03
rms(prec ) = 0.71560E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8495
4.9534 2.6896 2.3543 1.9397 1.1747 1.1747 1.2378 0.9463 1.0123 1.0123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1510.14155249
-Hartree energ DENC = -5930.24293325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.62103475
PAW double counting = 5646.71089994 -5684.21432882
entropy T*S EENTRO = -0.05600980
eigenvalues EBANDS = -1018.41188449
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13169973 eV
energy without entropy = -60.07568994 energy(sigma->0) = -60.11302980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.8875196E-04 (-0.7096542E-06)
number of electron 63.0000058 magnetization
augmentation part 9.1269152 magnetization
Broyden mixing:
rms(total) = 0.14821E-03 rms(broyden)= 0.14801E-03
rms(prec ) = 0.33943E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8934
5.4235 2.9138 2.4477 2.0712 1.5261 1.1613 1.1613 1.0248 1.0248 1.0620
1.0111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1510.14155249
-Hartree energ DENC = -5930.28154013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.62099007
PAW double counting = 5646.89893823 -5684.40205271
entropy T*S EENTRO = -0.05600986
eigenvalues EBANDS = -1018.37363601
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13178849 eV
energy without entropy = -60.07577862 energy(sigma->0) = -60.11311853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2917249E-04 (-0.2448557E-06)
number of electron 63.0000058 magnetization
augmentation part 9.1268878 magnetization
Broyden mixing:
rms(total) = 0.93283E-04 rms(broyden)= 0.93228E-04
rms(prec ) = 0.17970E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0209
6.3057 3.3925 2.5688 2.3395 2.0216 1.3183 1.1581 1.1581 0.9751 0.9751
1.0187 1.0187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1510.14155249
-Hartree energ DENC = -5930.30753665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.62133620
PAW double counting = 5646.94768960 -5684.45119199
entropy T*S EENTRO = -0.05600987
eigenvalues EBANDS = -1018.34762687
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13181766 eV
energy without entropy = -60.07580778 energy(sigma->0) = -60.11314770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.9196739E-05 (-0.1276876E-06)
number of electron 63.0000058 magnetization
augmentation part 9.1268878 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1510.14155249
-Hartree energ DENC = -5930.31904906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.62140884
PAW double counting = 5646.88593899 -5684.38970402
entropy T*S EENTRO = -0.05600991
eigenvalues EBANDS = -1018.33593363
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13182685 eV
energy without entropy = -60.07581695 energy(sigma->0) = -60.11315689
--------------------------------------------------------------------------------------------------------
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 -64.5541 2 -61.7938 3 -64.5239 4 -87.0701 5 -86.2778
6 -86.0998 7 -86.1841 8 -86.3367 9 -86.0661 10 -86.2978
11 -40.6430 12 -40.6287
E-fermi : -4.8805 XC(G=0): -2.7242 alpha+bet : -1.2619
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.6698 2.00000
2 -32.4941 2.00000
3 -31.7914 2.00000
4 -30.4300 2.00000
5 -30.3684 2.00000
6 -30.1732 2.00000
7 -30.1243 2.00000
8 -19.7969 2.00000
9 -17.6029 2.00000
10 -15.8890 2.00000
11 -14.7429 2.00000
12 -14.6274 2.00000
13 -14.2384 2.00000
14 -13.9667 2.00000
15 -13.8835 2.00000
16 -13.6735 2.00000
17 -11.8387 2.00000
18 -10.9894 2.00000
19 -10.7284 2.00000
20 -10.6531 2.00000
21 -10.5826 2.00000
22 -10.5263 2.00000
23 -10.0366 2.00000
24 -9.9256 2.00000
25 -9.7432 2.00000
26 -9.5774 2.00000
27 -9.4755 2.00000
28 -9.3312 2.00000
29 -9.1397 2.00000
30 -9.0890 2.00000
31 -8.6212 2.00000
32 -4.8905 1.08458
33 0.0438 -0.00000
34 0.4221 -0.00000
35 1.3307 0.00000
36 1.7621 0.00000
37 1.8231 0.00000
38 2.0041 0.00000
39 2.3405 0.00000
40 2.5699 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.6696 2.00000
2 -32.4939 2.00000
3 -31.7912 2.00000
4 -30.4288 2.00000
5 -30.3678 2.00000
6 -30.1722 2.00000
7 -30.1238 2.00000
8 -19.7967 2.00000
9 -17.6030 2.00000
10 -15.8886 2.00000
11 -14.7427 2.00000
12 -14.6270 2.00000
13 -14.2378 2.00000
14 -13.9666 2.00000
15 -13.8828 2.00000
16 -13.6731 2.00000
17 -11.8383 2.00000
18 -10.9887 2.00000
19 -10.7279 2.00000
20 -10.6527 2.00000
21 -10.5813 2.00000
22 -10.5257 2.00000
23 -10.0367 2.00000
24 -9.9256 2.00000
25 -9.7424 2.00000
26 -9.5767 2.00000
27 -9.4745 2.00000
28 -9.3308 2.00000
29 -9.1383 2.00000
30 -9.0883 2.00000
31 -8.6210 2.00000
32 -4.8899 1.07926
33 0.0669 -0.00000
34 0.5591 0.00000
35 0.8375 0.00000
36 1.7846 0.00000
37 1.9878 0.00000
38 2.3328 0.00000
39 2.5606 0.00000
40 2.6268 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.6694 2.00000
2 -32.4934 2.00000
3 -31.7908 2.00000
4 -30.4292 2.00000
5 -30.3674 2.00000
6 -30.1726 2.00000
7 -30.1243 2.00000
8 -19.7968 2.00000
9 -17.6026 2.00000
10 -15.8884 2.00000
11 -14.7425 2.00000
12 -14.6270 2.00000
13 -14.2365 2.00000
14 -13.9667 2.00000
15 -13.8828 2.00000
16 -13.6728 2.00000
17 -11.8401 2.00000
18 -10.9896 2.00000
19 -10.7286 2.00000
20 -10.6585 2.00000
21 -10.5816 2.00000
22 -10.5258 2.00000
23 -10.0361 2.00000
24 -9.9255 2.00000
25 -9.7490 2.00000
26 -9.5740 2.00000
27 -9.4709 2.00000
28 -9.3273 2.00000
29 -9.1329 2.00000
30 -9.0930 2.00000
31 -8.6211 2.00000
32 -4.8697 0.90927
33 0.1541 -0.00000
34 0.5664 0.00000
35 1.1119 0.00000
36 1.5024 0.00000
37 2.0187 0.00000
38 2.1114 0.00000
39 2.3458 0.00000
40 2.4717 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.6693 2.00000
2 -32.4938 2.00000
3 -31.7908 2.00000
4 -30.4294 2.00000
5 -30.3676 2.00000
6 -30.1727 2.00000
7 -30.1234 2.00000
8 -19.7965 2.00000
9 -17.6035 2.00000
10 -15.8875 2.00000
11 -14.7437 2.00000
12 -14.6277 2.00000
13 -14.2398 2.00000
14 -13.9637 2.00000
15 -13.8835 2.00000
16 -13.6718 2.00000
17 -11.8388 2.00000
18 -10.9883 2.00000
19 -10.7320 2.00000
20 -10.6523 2.00000
21 -10.5789 2.00000
22 -10.5245 2.00000
23 -10.0373 2.00000
24 -9.9261 2.00000
25 -9.7416 2.00000
26 -9.5769 2.00000
27 -9.4742 2.00000
28 -9.3307 2.00000
29 -9.1394 2.00000
30 -9.0879 2.00000
31 -8.6199 2.00000
32 -4.8901 1.08130
33 0.0318 -0.00000
34 0.9027 0.00000
35 0.9166 0.00000
36 1.6030 0.00000
37 1.9676 0.00000
38 2.0382 0.00000
39 2.2995 0.00000
40 2.4498 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.6698 2.00000
2 -32.4941 2.00000
3 -31.7916 2.00000
4 -30.4294 2.00000
5 -30.3679 2.00000
6 -30.1727 2.00000
7 -30.1248 2.00000
8 -19.7968 2.00000
9 -17.6030 2.00000
10 -15.8885 2.00000
11 -14.7429 2.00000
12 -14.6271 2.00000
13 -14.2365 2.00000
14 -13.9671 2.00000
15 -13.8831 2.00000
16 -13.6732 2.00000
17 -11.8406 2.00000
18 -10.9902 2.00000
19 -10.7293 2.00000
20 -10.6587 2.00000
21 -10.5814 2.00000
22 -10.5263 2.00000
23 -10.0368 2.00000
24 -9.9258 2.00000
25 -9.7496 2.00000
26 -9.5749 2.00000
27 -9.4718 2.00000
28 -9.3277 2.00000
29 -9.1334 2.00000
30 -9.0939 2.00000
31 -8.6222 2.00000
32 -4.8700 0.91119
33 0.1358 -0.00000
34 0.7230 0.00000
35 1.1658 0.00000
36 1.2801 0.00000
37 1.5166 0.00000
38 2.1144 0.00000
39 2.4730 0.00000
40 2.7067 0.00000
k-point 6 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.6699 2.00000
2 -32.4942 2.00000
3 -31.7914 2.00000
4 -30.4297 2.00000
5 -30.3677 2.00000
6 -30.1731 2.00000
7 -30.1241 2.00000
8 -19.7965 2.00000
9 -17.6037 2.00000
10 -15.8877 2.00000
11 -14.7442 2.00000
12 -14.6279 2.00000
13 -14.2402 2.00000
14 -13.9641 2.00000
15 -13.8838 2.00000
16 -13.6723 2.00000
17 -11.8390 2.00000
18 -10.9887 2.00000
19 -10.7321 2.00000
20 -10.6532 2.00000
21 -10.5791 2.00000
22 -10.5251 2.00000
23 -10.0382 2.00000
24 -9.9260 2.00000
25 -9.7426 2.00000
26 -9.5774 2.00000
27 -9.4756 2.00000
28 -9.3314 2.00000
29 -9.1401 2.00000
30 -9.0881 2.00000
31 -8.6206 2.00000
32 -4.8907 1.08643
33 0.0356 -0.00000
34 0.9036 0.00000
35 1.2694 0.00000
36 1.3111 0.00000
37 1.3919 0.00000
38 1.9506 0.00000
39 2.4128 0.00000
40 2.6347 0.00000
k-point 7 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.6707 2.00000
2 -32.4948 2.00000
3 -31.7925 2.00000
4 -30.4308 2.00000
5 -30.3684 2.00000
6 -30.1742 2.00000
7 -30.1255 2.00000
8 -19.7969 2.00000
9 -17.6040 2.00000
10 -15.8879 2.00000
11 -14.7446 2.00000
12 -14.6282 2.00000
13 -14.2392 2.00000
14 -13.9651 2.00000
15 -13.8840 2.00000
16 -13.6726 2.00000
17 -11.8417 2.00000
18 -10.9908 2.00000
19 -10.7342 2.00000
20 -10.6595 2.00000
21 -10.5800 2.00000
22 -10.5265 2.00000
23 -10.0387 2.00000
24 -9.9276 2.00000
25 -9.7508 2.00000
26 -9.5765 2.00000
27 -9.4720 2.00000
28 -9.3286 2.00000
29 -9.1352 2.00000
30 -9.0946 2.00000
31 -8.6220 2.00000
32 -4.8725 0.93282
33 0.1085 -0.00000
34 1.0016 0.00000
35 1.3135 0.00000
36 1.3772 0.00000
37 1.6707 0.00000
38 1.8215 0.00000
39 2.2516 0.00000
40 2.4212 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.6695 2.00000
2 -32.4937 2.00000
3 -31.7913 2.00000
4 -30.4297 2.00000
5 -30.3681 2.00000
6 -30.1723 2.00000
7 -30.1245 2.00000
8 -19.7966 2.00000
9 -17.6036 2.00000
10 -15.8873 2.00000
11 -14.7441 2.00000
12 -14.6275 2.00000
13 -14.2383 2.00000
14 -13.9646 2.00000
15 -13.8832 2.00000
16 -13.6722 2.00000
17 -11.8406 2.00000
18 -10.9893 2.00000
19 -10.7333 2.00000
20 -10.6583 2.00000
21 -10.5790 2.00000
22 -10.5248 2.00000
23 -10.0370 2.00000
24 -9.9263 2.00000
25 -9.7494 2.00000
26 -9.5747 2.00000
27 -9.4718 2.00000
28 -9.3277 2.00000
29 -9.1331 2.00000
30 -9.0934 2.00000
31 -8.6207 2.00000
32 -4.8704 0.91514
33 0.1008 -0.00000
34 1.1165 0.00000
35 1.3643 0.00000
36 1.4831 0.00000
37 1.6486 0.00000
38 1.7670 0.00000
39 1.9661 0.00000
40 2.0588 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 0.011 -0.018 0.009
14.070 18.722 -0.005 0.008 -0.004 0.014 -0.024 0.012
-0.004 -0.005 -4.700 -0.004 0.003 9.213 0.008 -0.005
0.006 0.008 -0.004 -4.697 -0.004 0.008 9.208 0.008
-0.003 -0.004 0.003 -0.004 -4.703 -0.005 0.008 9.220
0.011 0.014 9.213 0.008 -0.005 -20.221 -0.017 0.011
-0.018 -0.024 0.008 9.208 0.008 -0.017 -20.209 -0.016
0.009 0.012 -0.005 0.008 9.220 0.011 -0.016 -20.233
total augmentation occupancy for first ion, spin component: 1
7.574 -3.625 -0.036 0.150 -0.068 -0.022 0.051 -0.024
-3.625 1.956 0.083 -0.191 0.090 0.019 -0.039 0.019
-0.036 0.083 1.400 -0.088 0.034 0.134 0.001 -0.003
0.150 -0.191 -0.088 1.508 -0.060 0.001 0.136 0.004
-0.068 0.090 0.034 -0.060 1.405 -0.003 0.004 0.141
-0.022 0.019 0.134 0.001 -0.003 0.016 0.002 -0.001
0.051 -0.039 0.001 0.136 0.004 0.002 0.016 0.002
-0.024 0.019 -0.003 0.004 0.141 -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 -48.16178 376.78606 1181.51398 26.04330 -295.05510 -187.69179
Hartree 1407.89122 1917.39391 2605.03473 68.98037 -227.30249 -249.82547
E(xc) -329.69917 -329.95267 -329.73537 -0.30706 -0.17873 0.42174
Local -2230.86449 -3163.16826 -4653.97041 -110.22548 521.43718 465.79252
n-local -295.38665 -295.56109 -295.05433 0.24683 -0.21302 0.34581
augment 124.40267 123.06626 123.25992 1.33120 -0.49452 -3.55367
Kinetic 1339.85675 1339.56474 1336.96492 13.65758 1.86457 -24.90066
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.1283756 -8.0379600 -8.1534893 -0.2732748 0.0578950 0.5884804
in kB -20.3485924 -20.1222457 -20.4114622 -0.6841168 0.1449345 1.4732031
external PRESSURE = -20.2941001 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
-----------------------------------------------------------------------------------------------
0.433E+02 -.399E+01 -.128E+02 -.402E+02 0.767E+01 0.660E+01 -.299E+01 -.362E+01 0.615E+01 -.342E-03 -.300E-04 0.207E-04
0.994E+01 -.682E+02 -.288E+02 -.327E+01 0.679E+02 0.368E+02 -.647E+01 0.172E+00 -.778E+01 -.367E-03 0.452E-04 0.686E-05
-.364E+02 -.219E+02 0.168E+02 0.289E+02 0.219E+02 -.145E+02 0.737E+01 0.129E-01 -.227E+01 -.557E-04 0.534E-04 0.425E-03
0.374E+03 -.197E+03 0.320E+03 -.413E+03 0.216E+03 -.359E+03 0.392E+02 -.190E+02 0.394E+02 -.652E-03 0.192E-03 0.398E-03
0.526E+03 -.147E+03 -.185E+03 -.577E+03 0.166E+03 0.200E+03 0.505E+02 -.192E+02 -.144E+02 -.568E-03 0.192E-03 0.123E-04
0.158E+03 0.499E+03 0.548E+02 -.164E+03 -.550E+03 -.670E+02 0.614E+01 0.502E+02 0.122E+02 -.501E-03 -.171E-03 0.369E-03
-.242E+03 -.445E+03 0.219E+03 0.257E+03 0.493E+03 -.242E+03 -.151E+02 -.479E+02 0.225E+02 0.155E-04 -.143E-03 0.639E-03
-.476E+03 0.711E+02 -.283E+03 0.513E+03 -.833E+02 0.324E+03 -.373E+02 0.122E+02 -.408E+02 -.289E-03 0.210E-03 -.257E-04
-.171E+03 0.334E+03 0.380E+03 0.177E+03 -.370E+03 -.418E+03 -.586E+01 0.364E+02 0.378E+02 0.859E-04 0.415E-03 0.940E-03
-.192E+03 0.128E+02 -.454E+03 0.225E+03 -.111E+02 0.500E+03 -.326E+02 -.165E+01 -.458E+02 -.479E-03 0.824E-04 -.753E-03
-.129E+02 -.147E+02 -.163E+02 0.158E+02 0.107E+02 0.157E+02 -.296E+01 0.400E+01 0.627E+00 -.230E-04 -.311E-04 0.171E-04
0.153E+02 -.267E+02 -.163E+02 -.183E+02 0.308E+02 0.170E+02 0.294E+01 -.407E+01 -.661E+00 -.117E-03 0.728E-04 0.333E-04
-----------------------------------------------------------------------------------------------
-.301E+01 -.765E+01 -.689E+01 -.156E-12 -.142E-13 -.210E-12 0.302E+01 0.765E+01 0.688E+01 -.329E-02 0.887E-03 0.208E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.86077 3.39218 4.24770 0.035217 0.052051 -0.061529
4.42813 4.16977 3.09918 0.202016 -0.121251 0.221160
5.83830 4.12088 2.60243 -0.053834 -0.013840 -0.000878
3.54301 4.58022 2.19924 -0.181394 0.109813 -0.158874
2.63740 3.86819 4.57960 -0.100136 0.044991 -0.010502
3.70260 2.06491 3.91881 -0.026452 -0.110946 -0.004524
6.19536 5.30987 2.04705 -0.001631 0.055353 -0.029174
6.70885 3.82296 3.59221 0.007958 -0.035409 0.039417
5.97852 3.17147 1.61964 0.044140 -0.035337 -0.053341
4.65677 3.43795 5.33994 0.078054 0.024581 0.045449
4.74161 6.56996 4.50203 0.034273 -0.026018 0.005884
4.30384 7.17189 4.59922 -0.038211 0.056011 0.006910
-----------------------------------------------------------------------------------
total drift: 0.004834 -0.002616 -0.005781
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -60.1318268545 eV
energy without entropy= -60.0758169480 energy(sigma->0) = -60.11315689
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.302 0.113 2.065
2 0.679 1.395 0.053 2.126
3 0.650 1.302 0.113 2.065
4 1.482 3.709 0.014 5.205
5 1.483 3.724 0.012 5.219
6 1.485 3.715 0.011 5.210
7 1.484 3.722 0.012 5.217
8 1.483 3.725 0.012 5.220
9 1.485 3.715 0.011 5.211
10 1.484 3.724 0.012 5.220
11 0.157 0.001 0.000 0.159
12 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 12.68 30.04 0.36 43.08
total amount of memory used by VASP MPI-rank0 65904. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1269. 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): 75.122
User time (sec): 69.208
System time (sec): 5.915
Elapsed time (sec): 76.535
Maximum memory used (kb): 640268.
Average memory used (kb): N/A
Minor page faults: 90095
Major page faults: 4
Voluntary context switches: 6229