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 0.530- 10 1.35 5 1.36 6 1.38 2 1.50
2 0.444 0.517 0.384- 4 1.33 3 1.49 1 1.50
3 0.585 0.512 0.323- 8 1.35 7 1.36 9 1.37 2 1.49
4 0.356 0.567 0.270- 2 1.33
5 0.264 0.485 0.568- 1 1.36
6 0.371 0.257 0.494- 1 1.38
7 0.621 0.662 0.255- 3 1.36
8 0.671 0.475 0.448- 3 1.35
9 0.601 0.395 0.199- 3 1.37
10 0.466 0.435 0.666- 1 1.35
11 0.480 0.839 0.566- 12 0.75
12 0.418 0.887 0.588- 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)
0.386462340 0.424142290 0.529579820
0.443770700 0.516721100 0.383662720
0.585024190 0.512075290 0.323061660
0.355510300 0.567439380 0.270152900
0.263796820 0.485130410 0.567977320
0.370681350 0.256830840 0.494226680
0.620500580 0.661806540 0.255213420
0.671360840 0.474507190 0.447540540
0.600693060 0.394701710 0.199246700
0.465557940 0.434595930 0.666444260
0.479867070 0.838683030 0.566067620
0.417514880 0.887013660 0.587517260
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)
0.38646234 0.42414229 0.52957982
0.44377070 0.51672110 0.38366272
0.58502419 0.51207529 0.32306166
0.35551030 0.56743938 0.27015290
0.26379682 0.48513041 0.56797732
0.37068135 0.25683084 0.49422668
0.62050058 0.66180654 0.25521342
0.67136084 0.47450719 0.44754054
0.60069306 0.39470171 0.19924670
0.46555794 0.43459593 0.66644426
0.47986707 0.83868303 0.56606762
0.41751488 0.88701366 0.58751726
position of ions in cartesian coordinates (Angst):
3.86462340 3.39313832 4.23663856
4.43770700 4.13376880 3.06930176
5.85024190 4.09660232 2.58449328
3.55510300 4.53951504 2.16122320
2.63796820 3.88104328 4.54381856
3.70681350 2.05464672 3.95381344
6.20500580 5.29445232 2.04170736
6.71360840 3.79605752 3.58032432
6.00693060 3.15761368 1.59397360
4.65557940 3.47676744 5.33155408
4.79867070 6.70946424 4.52854096
4.17514880 7.09610928 4.70013808
--------------------------------------------------------------------------------------------------------
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 1342
Maximum index for augmentation-charges 394 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.206
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.6309163E+03 (-0.2230952E+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 = 1496.72555824
-Hartree energ DENC = -5856.43385240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.14797859
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.00929547
eigenvalues EBANDS = -382.39700590
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 630.91632364 eV
energy without entropy = 630.92561910 energy(sigma->0) = 630.91942213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.5878345E+03 (-0.5619331E+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 = 1496.72555824
-Hartree energ DENC = -5856.43385240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.14797859
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.02085945
eigenvalues EBANDS = -970.21994350
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 43.08182206 eV
energy without entropy = 43.10268151 energy(sigma->0) = 43.08877521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1046156E+03 (-0.1041563E+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 = 1496.72555824
-Hartree energ DENC = -5856.43385240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.14797859
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.03492543
eigenvalues EBANDS = -1074.82148473
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.53378515 eV
energy without entropy = -61.49885972 energy(sigma->0) = -61.52214334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1764302E+01 (-0.1738898E+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 = 1496.72555824
-Hartree energ DENC = -5856.43385240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.14797859
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05622716
eigenvalues EBANDS = -1076.56448548
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.29808764 eV
energy without entropy = -63.24186048 energy(sigma->0) = -63.27934525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.4324201E-01 (-0.4321054E-01)
number of electron 62.9999964 magnetization
augmentation part 9.5704476 magnetization
Broyden mixing:
rms(total) = 0.13383E+01 rms(broyden)= 0.13324E+01
rms(prec ) = 0.15932E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1496.72555824
-Hartree energ DENC = -5856.43385240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.14797859
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05630336
eigenvalues EBANDS = -1076.60765129
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.34132965 eV
energy without entropy = -63.28502629 energy(sigma->0) = -63.32256186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2849362E+01 (-0.9455540E+00)
number of electron 62.9999966 magnetization
augmentation part 9.1191659 magnetization
Broyden mixing:
rms(total) = 0.68970E+00 rms(broyden)= 0.68866E+00
rms(prec ) = 0.76568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2894
1.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1496.72555824
-Hartree energ DENC = -5904.05879291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.01360717
PAW double counting = 4687.47064702 -4726.50449477
entropy T*S EENTRO = -0.05624850
eigenvalues EBANDS = -1028.40221341
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.49196771 eV
energy without entropy = -60.43571922 energy(sigma->0) = -60.47321821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.3157427E+00 (-0.9591093E-01)
number of electron 62.9999965 magnetization
augmentation part 9.1227876 magnetization
Broyden mixing:
rms(total) = 0.30865E+00 rms(broyden)= 0.30860E+00
rms(prec ) = 0.34490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5791
1.0630 2.0951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1496.72555824
-Hartree energ DENC = -5911.79625935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.84067870
PAW double counting = 5156.27905967 -5194.41051127
entropy T*S EENTRO = -0.05620858
eigenvalues EBANDS = -1022.07851187
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.17622502 eV
energy without entropy = -60.12001644 energy(sigma->0) = -60.15748883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.4291402E-01 (-0.2235710E-01)
number of electron 62.9999964 magnetization
augmentation part 9.1334872 magnetization
Broyden mixing:
rms(total) = 0.56738E-01 rms(broyden)= 0.56691E-01
rms(prec ) = 0.67591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4947
2.3610 1.0615 1.0615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1496.72555824
-Hartree energ DENC = -5916.39458570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.42177368
PAW double counting = 5553.45279333 -5591.00986167
entropy T*S EENTRO = -0.05618055
eigenvalues EBANDS = -1018.59277777
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13331100 eV
energy without entropy = -60.07713045 energy(sigma->0) = -60.11458415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2982453E-02 (-0.3063525E-02)
number of electron 62.9999964 magnetization
augmentation part 9.1224958 magnetization
Broyden mixing:
rms(total) = 0.27160E-01 rms(broyden)= 0.27139E-01
rms(prec ) = 0.32565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6273
2.2598 2.2598 0.9948 0.9948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1496.72555824
-Hartree energ DENC = -5918.19056110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.59599135
PAW double counting = 5627.03973468 -5664.55590303
entropy T*S EENTRO = -0.05618078
eigenvalues EBANDS = -1017.01490226
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13629345 eV
energy without entropy = -60.08011268 energy(sigma->0) = -60.11756653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.8477153E-03 (-0.3437623E-03)
number of electron 62.9999964 magnetization
augmentation part 9.1241595 magnetization
Broyden mixing:
rms(total) = 0.75610E-02 rms(broyden)= 0.75547E-02
rms(prec ) = 0.11135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5347
2.4513 1.9061 1.0446 1.0446 1.2269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1496.72555824
-Hartree energ DENC = -5917.70017310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.57122866
PAW double counting = 5639.92233006 -5677.41118606
entropy T*S EENTRO = -0.05618680
eigenvalues EBANDS = -1017.50868162
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13714117 eV
energy without entropy = -60.08095437 energy(sigma->0) = -60.11841224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2654609E-03 (-0.4369119E-04)
number of electron 62.9999964 magnetization
augmentation part 9.1250730 magnetization
Broyden mixing:
rms(total) = 0.31777E-02 rms(broyden)= 0.31763E-02
rms(prec ) = 0.61077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5800
2.5159 2.3180 1.5637 1.0349 1.0349 1.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1496.72555824
-Hartree energ DENC = -5917.68983569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.57481076
PAW double counting = 5644.15161415 -5681.63983992
entropy T*S EENTRO = -0.05618603
eigenvalues EBANDS = -1017.52349758
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13740663 eV
energy without entropy = -60.08122060 energy(sigma->0) = -60.11867795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3681258E-03 (-0.1083308E-04)
number of electron 62.9999964 magnetization
augmentation part 9.1252531 magnetization
Broyden mixing:
rms(total) = 0.14201E-02 rms(broyden)= 0.14193E-02
rms(prec ) = 0.34673E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5414
2.6414 2.3840 1.3834 0.9794 1.1780 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1496.72555824
-Hartree energ DENC = -5917.71381166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.57624797
PAW double counting = 5643.50262627 -5680.99792977
entropy T*S EENTRO = -0.05618627
eigenvalues EBANDS = -1017.49424896
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13777476 eV
energy without entropy = -60.08158849 energy(sigma->0) = -60.11904600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2734534E-03 (-0.3757559E-05)
number of electron 62.9999964 magnetization
augmentation part 9.1249469 magnetization
Broyden mixing:
rms(total) = 0.90071E-03 rms(broyden)= 0.89991E-03
rms(prec ) = 0.22652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5971
3.0411 2.4331 1.8622 1.2340 0.9975 0.9975 1.1058 1.1058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1496.72555824
-Hartree energ DENC = -5917.78745406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.57956033
PAW double counting = 5643.34647330 -5680.84417438
entropy T*S EENTRO = -0.05618650
eigenvalues EBANDS = -1017.42179459
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13804821 eV
energy without entropy = -60.08186171 energy(sigma->0) = -60.11931938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2642500E-03 (-0.2043471E-05)
number of electron 62.9999964 magnetization
augmentation part 9.1249280 magnetization
Broyden mixing:
rms(total) = 0.53490E-03 rms(broyden)= 0.53471E-03
rms(prec ) = 0.12933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6694
3.4747 2.5238 2.1928 1.3186 1.1987 1.1987 1.0227 1.0227 1.0720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1496.72555824
-Hartree energ DENC = -5917.84865106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.58087391
PAW double counting = 5643.01624959 -5680.51426056
entropy T*S EENTRO = -0.05618652
eigenvalues EBANDS = -1017.36186550
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13831246 eV
energy without entropy = -60.08212594 energy(sigma->0) = -60.11958362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1756365E-03 (-0.1311023E-05)
number of electron 62.9999964 magnetization
augmentation part 9.1250555 magnetization
Broyden mixing:
rms(total) = 0.34522E-03 rms(broyden)= 0.34497E-03
rms(prec ) = 0.73837E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8493
4.9581 2.6910 2.3598 1.9316 1.2920 1.1491 1.1491 0.9458 1.0084 1.0084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1496.72555824
-Hartree energ DENC = -5917.89261575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.58022538
PAW double counting = 5642.97706399 -5680.47329609
entropy T*S EENTRO = -0.05618647
eigenvalues EBANDS = -1017.31920683
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13848810 eV
energy without entropy = -60.08230162 energy(sigma->0) = -60.11975927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.9234018E-04 (-0.7038664E-06)
number of electron 62.9999964 magnetization
augmentation part 9.1250464 magnetization
Broyden mixing:
rms(total) = 0.14694E-03 rms(broyden)= 0.14677E-03
rms(prec ) = 0.35188E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9079
5.4779 2.9629 2.4531 2.1035 1.4954 1.1625 1.1625 1.1448 0.9919 1.0165
1.0165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1496.72555824
-Hartree energ DENC = -5917.93919734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.58023922
PAW double counting = 5643.16042023 -5680.65633773
entropy T*S EENTRO = -0.05618652
eigenvalues EBANDS = -1017.27304597
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13858044 eV
energy without entropy = -60.08239392 energy(sigma->0) = -60.11985160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3236778E-04 (-0.2881981E-06)
number of electron 62.9999964 magnetization
augmentation part 9.1250005 magnetization
Broyden mixing:
rms(total) = 0.10587E-03 rms(broyden)= 0.10582E-03
rms(prec ) = 0.18664E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0510
6.4540 3.5160 2.5877 2.3878 2.0228 1.3497 1.1554 1.1554 0.9718 0.9718
1.0197 1.0197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1496.72555824
-Hartree energ DENC = -5917.97228698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.58075007
PAW double counting = 5643.22014191 -5680.71653105
entropy T*S EENTRO = -0.05618655
eigenvalues EBANDS = -1017.24002788
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13861280 eV
energy without entropy = -60.08242626 energy(sigma->0) = -60.11988396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.8679039E-05 (-0.1215937E-06)
number of electron 62.9999964 magnetization
augmentation part 9.1250005 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1496.72555824
-Hartree energ DENC = -5917.98348496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.58075031
PAW double counting = 5643.14606208 -5680.64265562
entropy T*S EENTRO = -0.05618656
eigenvalues EBANDS = -1017.22863441
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13862148 eV
energy without entropy = -60.08243492 energy(sigma->0) = -60.11989263
--------------------------------------------------------------------------------------------------------
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 -64.5408 2 -61.7821 3 -64.5206 4 -87.0459 5 -86.2599
6 -86.0732 7 -86.1700 8 -86.3348 9 -86.0608 10 -86.2763
11 -40.5955 12 -40.5875
E-fermi : -4.8663 XC(G=0): -2.7314 alpha+bet : -1.2619
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.6408 2.00000
2 -32.4695 2.00000
3 -31.7511 2.00000
4 -30.4106 2.00000
5 -30.3523 2.00000
6 -30.1445 2.00000
7 -30.1099 2.00000
8 -19.7963 2.00000
9 -17.6055 2.00000
10 -15.8705 2.00000
11 -14.7305 2.00000
12 -14.6103 2.00000
13 -14.2170 2.00000
14 -13.9483 2.00000
15 -13.8733 2.00000
16 -13.6481 2.00000
17 -11.8068 2.00000
18 -10.9666 2.00000
19 -10.7102 2.00000
20 -10.6330 2.00000
21 -10.5707 2.00000
22 -10.5087 2.00000
23 -10.0206 2.00000
24 -9.9147 2.00000
25 -9.7159 2.00000
26 -9.5669 2.00000
27 -9.4620 2.00000
28 -9.2993 2.00000
29 -9.1213 2.00000
30 -9.0826 2.00000
31 -8.6270 2.00000
32 -4.8738 1.06416
33 0.0287 -0.00000
34 0.4148 -0.00000
35 1.2146 0.00000
36 1.7585 0.00000
37 1.8802 0.00000
38 2.0659 0.00000
39 2.3399 0.00000
40 2.5374 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.6404 2.00000
2 -32.4694 2.00000
3 -31.7509 2.00000
4 -30.4094 2.00000
5 -30.3519 2.00000
6 -30.1436 2.00000
7 -30.1094 2.00000
8 -19.7961 2.00000
9 -17.6055 2.00000
10 -15.8701 2.00000
11 -14.7303 2.00000
12 -14.6099 2.00000
13 -14.2163 2.00000
14 -13.9483 2.00000
15 -13.8726 2.00000
16 -13.6476 2.00000
17 -11.8064 2.00000
18 -10.9656 2.00000
19 -10.7099 2.00000
20 -10.6326 2.00000
21 -10.5695 2.00000
22 -10.5082 2.00000
23 -10.0208 2.00000
24 -9.9147 2.00000
25 -9.7149 2.00000
26 -9.5662 2.00000
27 -9.4610 2.00000
28 -9.2989 2.00000
29 -9.1198 2.00000
30 -9.0820 2.00000
31 -8.6268 2.00000
32 -4.8732 1.05872
33 0.0495 -0.00000
34 0.5366 0.00000
35 0.8100 0.00000
36 1.8827 0.00000
37 1.9249 0.00000
38 2.3121 0.00000
39 2.5061 0.00000
40 2.5971 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.6403 2.00000
2 -32.4689 2.00000
3 -31.7505 2.00000
4 -30.4097 2.00000
5 -30.3515 2.00000
6 -30.1439 2.00000
7 -30.1098 2.00000
8 -19.7961 2.00000
9 -17.6052 2.00000
10 -15.8700 2.00000
11 -14.7301 2.00000
12 -14.6098 2.00000
13 -14.2153 2.00000
14 -13.9482 2.00000
15 -13.8726 2.00000
16 -13.6473 2.00000
17 -11.8079 2.00000
18 -10.9666 2.00000
19 -10.7105 2.00000
20 -10.6372 2.00000
21 -10.5697 2.00000
22 -10.5090 2.00000
23 -10.0216 2.00000
24 -9.9148 2.00000
25 -9.7217 2.00000
26 -9.5646 2.00000
27 -9.4582 2.00000
28 -9.2914 2.00000
29 -9.1135 2.00000
30 -9.0878 2.00000
31 -8.6267 2.00000
32 -4.8580 0.93033
33 0.1368 -0.00000
34 0.6083 0.00000
35 1.1074 0.00000
36 1.3504 0.00000
37 2.0463 0.00000
38 2.1059 0.00000
39 2.3564 0.00000
40 2.4397 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.6403 2.00000
2 -32.4692 2.00000
3 -31.7505 2.00000
4 -30.4099 2.00000
5 -30.3517 2.00000
6 -30.1441 2.00000
7 -30.1090 2.00000
8 -19.7959 2.00000
9 -17.6059 2.00000
10 -15.8691 2.00000
11 -14.7314 2.00000
12 -14.6107 2.00000
13 -14.2184 2.00000
14 -13.9452 2.00000
15 -13.8733 2.00000
16 -13.6461 2.00000
17 -11.8068 2.00000
18 -10.9652 2.00000
19 -10.7141 2.00000
20 -10.6321 2.00000
21 -10.5669 2.00000
22 -10.5074 2.00000
23 -10.0216 2.00000
24 -9.9150 2.00000
25 -9.7143 2.00000
26 -9.5664 2.00000
27 -9.4606 2.00000
28 -9.2989 2.00000
29 -9.1207 2.00000
30 -9.0817 2.00000
31 -8.6254 2.00000
32 -4.8734 1.06015
33 0.0151 -0.00000
34 0.8710 0.00000
35 0.9087 0.00000
36 1.4977 0.00000
37 1.9862 0.00000
38 2.0700 0.00000
39 2.2941 0.00000
40 2.4494 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.6407 2.00000
2 -32.4696 2.00000
3 -31.7514 2.00000
4 -30.4099 2.00000
5 -30.3519 2.00000
6 -30.1441 2.00000
7 -30.1102 2.00000
8 -19.7962 2.00000
9 -17.6055 2.00000
10 -15.8700 2.00000
11 -14.7305 2.00000
12 -14.6100 2.00000
13 -14.2153 2.00000
14 -13.9485 2.00000
15 -13.8729 2.00000
16 -13.6477 2.00000
17 -11.8084 2.00000
18 -10.9672 2.00000
19 -10.7113 2.00000
20 -10.6375 2.00000
21 -10.5696 2.00000
22 -10.5095 2.00000
23 -10.0223 2.00000
24 -9.9151 2.00000
25 -9.7224 2.00000
26 -9.5655 2.00000
27 -9.4591 2.00000
28 -9.2915 2.00000
29 -9.1138 2.00000
30 -9.0885 2.00000
31 -8.6278 2.00000
32 -4.8582 0.93226
33 0.1187 -0.00000
34 0.7793 0.00000
35 1.0727 0.00000
36 1.2717 0.00000
37 1.5099 0.00000
38 2.1506 0.00000
39 2.3827 0.00000
40 2.6838 0.00000
k-point 6 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.6407 2.00000
2 -32.4697 2.00000
3 -31.7511 2.00000
4 -30.4102 2.00000
5 -30.3517 2.00000
6 -30.1446 2.00000
7 -30.1096 2.00000
8 -19.7959 2.00000
9 -17.6062 2.00000
10 -15.8692 2.00000
11 -14.7319 2.00000
12 -14.6109 2.00000
13 -14.2189 2.00000
14 -13.9456 2.00000
15 -13.8736 2.00000
16 -13.6467 2.00000
17 -11.8072 2.00000
18 -10.9657 2.00000
19 -10.7142 2.00000
20 -10.6328 2.00000
21 -10.5671 2.00000
22 -10.5081 2.00000
23 -10.0225 2.00000
24 -9.9149 2.00000
25 -9.7153 2.00000
26 -9.5671 2.00000
27 -9.4620 2.00000
28 -9.2994 2.00000
29 -9.1215 2.00000
30 -9.0818 2.00000
31 -8.6262 2.00000
32 -4.8741 1.06626
33 0.0191 -0.00000
34 0.8364 0.00000
35 1.2643 0.00000
36 1.3121 0.00000
37 1.3583 0.00000
38 2.0813 0.00000
39 2.3626 0.00000
40 2.6259 0.00000
k-point 7 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.6416 2.00000
2 -32.4703 2.00000
3 -31.7522 2.00000
4 -30.4112 2.00000
5 -30.3524 2.00000
6 -30.1456 2.00000
7 -30.1111 2.00000
8 -19.7962 2.00000
9 -17.6066 2.00000
10 -15.8695 2.00000
11 -14.7322 2.00000
12 -14.6112 2.00000
13 -14.2181 2.00000
14 -13.9464 2.00000
15 -13.8737 2.00000
16 -13.6470 2.00000
17 -11.8095 2.00000
18 -10.9677 2.00000
19 -10.7163 2.00000
20 -10.6382 2.00000
21 -10.5679 2.00000
22 -10.5101 2.00000
23 -10.0244 2.00000
24 -9.9168 2.00000
25 -9.7236 2.00000
26 -9.5672 2.00000
27 -9.4592 2.00000
28 -9.2923 2.00000
29 -9.1154 2.00000
30 -9.0895 2.00000
31 -8.6274 2.00000
32 -4.8608 0.95357
33 0.0891 -0.00000
34 1.0821 0.00000
35 1.2594 0.00000
36 1.3693 0.00000
37 1.6180 0.00000
38 1.7271 0.00000
39 2.2817 0.00000
40 2.3841 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.6404 2.00000
2 -32.4691 2.00000
3 -31.7510 2.00000
4 -30.4103 2.00000
5 -30.3520 2.00000
6 -30.1437 2.00000
7 -30.1101 2.00000
8 -19.7959 2.00000
9 -17.6061 2.00000
10 -15.8689 2.00000
11 -14.7318 2.00000
12 -14.6105 2.00000
13 -14.2172 2.00000
14 -13.9459 2.00000
15 -13.8731 2.00000
16 -13.6466 2.00000
17 -11.8084 2.00000
18 -10.9663 2.00000
19 -10.7152 2.00000
20 -10.6370 2.00000
21 -10.5669 2.00000
22 -10.5085 2.00000
23 -10.0226 2.00000
24 -9.9154 2.00000
25 -9.7220 2.00000
26 -9.5655 2.00000
27 -9.4591 2.00000
28 -9.2915 2.00000
29 -9.1135 2.00000
30 -9.0883 2.00000
31 -8.6261 2.00000
32 -4.8585 0.93455
33 0.0820 -0.00000
34 1.1479 0.00000
35 1.3271 0.00000
36 1.4848 0.00000
37 1.6194 0.00000
38 1.7623 0.00000
39 1.9664 0.00000
40 2.0265 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
10.573 14.069 -0.003 0.006 -0.003 0.010 -0.018 0.009
14.069 18.720 -0.004 0.008 -0.004 0.013 -0.024 0.012
-0.003 -0.004 -4.699 -0.004 0.003 9.212 0.008 -0.005
0.006 0.008 -0.004 -4.696 -0.004 0.008 9.206 0.008
-0.003 -0.004 0.003 -0.004 -4.703 -0.005 0.008 9.218
0.010 0.013 9.212 0.008 -0.005 -20.220 -0.016 0.010
-0.018 -0.024 0.008 9.206 0.008 -0.016 -20.206 -0.016
0.009 0.012 -0.005 0.008 9.218 0.010 -0.016 -20.231
total augmentation occupancy for first ion, spin component: 1
7.554 -3.611 -0.027 0.144 -0.065 -0.020 0.051 -0.024
-3.611 1.946 0.074 -0.188 0.088 0.017 -0.039 0.019
-0.027 0.074 1.395 -0.085 0.034 0.134 0.001 -0.003
0.144 -0.188 -0.085 1.511 -0.061 0.001 0.136 0.004
-0.065 0.088 0.034 -0.061 1.404 -0.003 0.004 0.141
-0.020 0.017 0.134 0.001 -0.003 0.016 0.002 -0.001
0.051 -0.039 0.001 0.136 0.004 0.002 0.015 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 -39.30754 340.97384 1195.05597 22.01746 -288.45323 -185.99994
Hartree 1411.22916 1890.69551 2616.05965 63.95442 -221.91546 -246.75566
E(xc) -329.58531 -330.01156 -329.68456 -0.29453 -0.18241 0.39642
Local -2240.66381 -3103.42443 -4678.33701 -100.58190 509.42695 460.17913
n-local -295.65284 -295.18228 -295.03583 0.20436 -0.24949 0.46813
augment 124.40574 123.00724 123.28898 1.30987 -0.47152 -3.56036
Kinetic 1337.43418 1341.89993 1336.56316 13.18802 1.88387 -24.21285
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.3073498 -8.2086602 -8.2565610 -0.2023021 0.0387072 0.5148636
in kB -20.7966369 -20.5495770 -20.6694920 -0.5064436 0.0968997 1.2889106
external PRESSURE = -20.6719020 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
-----------------------------------------------------------------------------------------------
0.429E+02 -.240E+01 -.113E+02 -.398E+02 0.582E+01 0.508E+01 -.301E+01 -.338E+01 0.620E+01 -.215E-03 -.882E-04 0.134E-03
0.106E+02 -.618E+02 -.240E+02 -.407E+01 0.614E+02 0.318E+02 -.641E+01 0.343E+00 -.769E+01 -.878E-04 -.894E-04 0.219E-03
-.360E+02 -.201E+02 0.174E+02 0.286E+02 0.200E+02 -.153E+02 0.737E+01 0.598E-01 -.219E+01 0.114E-03 0.157E-04 0.462E-03
0.371E+03 -.191E+03 0.323E+03 -.410E+03 0.209E+03 -.363E+03 0.389E+02 -.186E+02 0.396E+02 -.745E-03 0.212E-03 0.272E-03
0.527E+03 -.151E+03 -.177E+03 -.577E+03 0.171E+03 0.190E+03 0.505E+02 -.196E+02 -.134E+02 -.468E-03 0.113E-03 0.338E-04
0.156E+03 0.500E+03 0.408E+02 -.162E+03 -.551E+03 -.512E+02 0.608E+01 0.507E+02 0.104E+02 -.409E-03 -.500E-04 0.387E-03
-.240E+03 -.447E+03 0.214E+03 0.255E+03 0.495E+03 -.235E+03 -.148E+02 -.479E+02 0.219E+02 0.120E-03 -.290E-03 0.704E-03
-.473E+03 0.744E+02 -.284E+03 0.510E+03 -.867E+02 0.325E+03 -.369E+02 0.123E+02 -.410E+02 -.290E-03 0.189E-03 0.167E-04
-.175E+03 0.332E+03 0.379E+03 0.182E+03 -.368E+03 -.417E+03 -.649E+01 0.360E+02 0.381E+02 0.227E-03 0.456E-03 0.961E-03
-.189E+03 -.236E+01 -.453E+03 0.221E+03 0.562E+01 0.499E+03 -.323E+02 -.325E+01 -.458E+02 -.302E-03 0.602E-04 -.760E-03
-.186E+02 -.157E+02 -.127E+02 0.227E+02 0.132E+02 0.116E+02 -.416E+01 0.252E+01 0.112E+01 0.353E-04 -.303E-04 0.141E-04
0.218E+02 -.222E+02 -.184E+02 -.259E+02 0.248E+02 0.196E+02 0.414E+01 -.260E+01 -.115E+01 -.117E-03 0.512E-04 0.418E-04
-----------------------------------------------------------------------------------------------
-.282E+01 -.657E+01 -.603E+01 0.146E-12 -.149E-12 -.639E-13 0.282E+01 0.659E+01 0.602E+01 -.214E-02 0.548E-03 0.249E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.86462 3.39314 4.23664 0.022962 0.034633 -0.035789
4.43771 4.13377 3.06930 0.114497 -0.068504 0.125538
5.85024 4.09660 2.58449 -0.030866 -0.007968 -0.000590
3.55510 4.53952 2.16122 -0.106455 0.060084 -0.094225
2.63797 3.88104 4.54382 -0.057955 0.022825 -0.009236
3.70681 2.05465 3.95381 -0.011363 -0.071461 0.006502
6.20501 5.29445 2.04171 -0.003927 0.030714 -0.014258
6.71361 3.79606 3.58032 0.001241 -0.015801 0.022008
6.00693 3.15761 1.59397 0.028548 -0.020357 -0.033300
4.65558 3.47677 5.33155 0.042483 0.019646 0.028160
4.79867 6.70946 4.52854 -0.043791 0.041104 0.020010
4.17515 7.09611 4.70014 0.044626 -0.024915 -0.014820
-----------------------------------------------------------------------------------
total drift: -0.003794 0.016305 -0.000901
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -60.1386214838 eV
energy without entropy= -60.0824349215 energy(sigma->0) = -60.11989263
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.301 0.112 2.063
2 0.679 1.395 0.052 2.127
3 0.650 1.301 0.112 2.064
4 1.482 3.708 0.014 5.204
5 1.483 3.724 0.012 5.219
6 1.485 3.714 0.011 5.210
7 1.484 3.721 0.011 5.216
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 5.219
11 0.157 0.001 0.000 0.158
12 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 12.68 30.03 0.36 43.07
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): 74.509
User time (sec): 68.489
System time (sec): 6.021
Elapsed time (sec): 75.876
Maximum memory used (kb): 639164.
Average memory used (kb): N/A
Minor page faults: 84280
Major page faults: 2
Voluntary context switches: 5142