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 2025.09.28 22:04:17
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 = 60
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 0.380 0.309 0.444- 10 1.33 8 1.35 7 1.41 2 1.57
2 0.511 0.367 0.507- 9 1.31 3 1.53 1 1.57
3 0.636 0.389 0.421- 6 1.33 4 1.34 5 1.41 2 1.53
4 0.727 0.452 0.498- 3 1.34
5 0.695 0.268 0.380- 3 1.41
6 0.608 0.458 0.311- 3 1.33
7 0.394 0.173 0.408- 1 1.41
8 0.283 0.315 0.537- 1 1.35
9 0.538 0.306 0.621- 2 1.31
10 0.347 0.376 0.334- 1 1.33
11 0.470 0.582 0.527-
12 0.504 0.783 0.474-
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.380159460 0.309012280 0.443577930
0.511298550 0.367228240 0.507379190
0.636308260 0.388825030 0.421105930
0.726621270 0.452026340 0.497915420
0.695090810 0.267550380 0.380024670
0.608138480 0.458460760 0.311312920
0.394494170 0.173034910 0.407767850
0.283198690 0.315020870 0.536601040
0.538099950 0.306056240 0.620616080
0.347381850 0.375895540 0.333892510
0.470210060 0.582408890 0.526931490
0.503678310 0.782917020 0.473956720
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 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
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
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 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 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 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 = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 1789
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
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 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; 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. = 83.33 562.36
Fermi-wavevector in a.u.,A,eV,Ry = 0.651411 1.230988 5.773444 0.424336
Thomas-Fermi vector in A = 1.721002
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 : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
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 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 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
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.38015946 0.30901228 0.44357793
0.51129855 0.36722824 0.50737919
0.63630826 0.38882503 0.42110593
0.72662127 0.45202634 0.49791542
0.69509081 0.26755038 0.38002467
0.60813848 0.45846076 0.31131292
0.39449417 0.17303491 0.40776785
0.28319869 0.31502087 0.53660104
0.53809995 0.30605624 0.62061608
0.34738185 0.37589554 0.33389251
0.47021006 0.58240889 0.52693149
0.50367831 0.78291702 0.47395672
position of ions in cartesian coordinates (Angst):
3.80159460 3.09012280 4.43577930
5.11298550 3.67228240 5.07379190
6.36308260 3.88825030 4.21105930
7.26621270 4.52026340 4.97915420
6.95090810 2.67550380 3.80024670
6.08138480 4.58460760 3.11312920
3.94494170 1.73034910 4.07767850
2.83198690 3.15020870 5.36601040
5.38099950 3.06056240 6.20616080
3.47381850 3.75895540 3.33892510
4.70210060 5.82408890 5.26931490
5.03678310 7.82917020 4.73956720
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
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 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 85061. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1267. kBytes
fftplans : 9085. kBytes
grid : 21280. kBytes
one-center: 36. kBytes
wavefun : 23393. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 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 395 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.6631505E+03 (-0.2009994E+04)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2440.79516172
-Hartree energ DENC = -6770.26715155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.60415944
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = 0.00275151
eigenvalues EBANDS = -371.28742003
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 663.15053438 eV
energy without entropy = 663.14778287 energy(sigma->0) = 663.14961721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.5654673E+03 (-0.5371264E+03)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2440.79516172
-Hartree energ DENC = -6770.26715155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.60415944
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.01297599
eigenvalues EBANDS = -936.73898018
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 97.68324673 eV
energy without entropy = 97.69622272 energy(sigma->0) = 97.68757206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1515916E+03 (-0.1498722E+03)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2440.79516172
-Hartree energ DENC = -6770.26715155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.60415944
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05503594
eigenvalues EBANDS = -1088.28852634
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.90835939 eV
energy without entropy = -53.85332344 energy(sigma->0) = -53.89001407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.4531027E+01 (-0.4502714E+01)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2440.79516172
-Hartree energ DENC = -6770.26715155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.60415944
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05630801
eigenvalues EBANDS = -1092.81828173
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.43938683 eV
energy without entropy = -58.38307883 energy(sigma->0) = -58.42061750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.8188414E-01 (-0.8184894E-01)
number of electron 62.9999866 magnetization
augmentation part 9.5649684 magnetization
Broyden mixing:
rms(total) = 0.12645E+01 rms(broyden)= 0.12573E+01
rms(prec ) = 0.14945E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2440.79516172
-Hartree energ DENC = -6770.26715155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.60415944
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05630568
eigenvalues EBANDS = -1092.90016819
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.52127098 eV
energy without entropy = -58.46496529 energy(sigma->0) = -58.50250241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2404276E+01 (-0.1010910E+01)
number of electron 62.9999874 magnetization
augmentation part 9.0804156 magnetization
Broyden mixing:
rms(total) = 0.64553E+00 rms(broyden)= 0.64419E+00
rms(prec ) = 0.70077E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1798
1.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2440.79516172
-Hartree energ DENC = -6819.72817010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.17152838
PAW double counting = 4677.85425561 -4716.93098934
entropy T*S EENTRO = -0.05635094
eigenvalues EBANDS = -1042.96249253
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.11699506 eV
energy without entropy = -56.06064412 energy(sigma->0) = -56.09821141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.9563332E-01 (-0.9365105E-01)
number of electron 62.9999874 magnetization
augmentation part 9.1006368 magnetization
Broyden mixing:
rms(total) = 0.32262E+00 rms(broyden)= 0.32255E+00
rms(prec ) = 0.35446E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5035
0.9971 2.0099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2440.79516172
-Hartree energ DENC = -6819.33801059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.51707445
PAW double counting = 5076.84986771 -5115.01366095
entropy T*S EENTRO = -0.05634133
eigenvalues EBANDS = -1044.51551490
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.02136174 eV
energy without entropy = -55.96502040 energy(sigma->0) = -56.00258129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1618684E-01 (-0.2211452E-01)
number of electron 62.9999875 magnetization
augmentation part 9.1020725 magnetization
Broyden mixing:
rms(total) = 0.97339E-01 rms(broyden)= 0.97268E-01
rms(prec ) = 0.13124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3505
2.2911 1.0198 0.7406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2440.79516172
-Hartree energ DENC = -6824.21359808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.82934935
PAW double counting = 5440.04004232 -5477.64648068
entropy T*S EENTRO = -0.05635346
eigenvalues EBANDS = -1040.52573190
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.03754858 eV
energy without entropy = -55.98119512 energy(sigma->0) = -56.01876409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.2121705E-02 (-0.6983639E-02)
number of electron 62.9999874 magnetization
augmentation part 9.1052815 magnetization
Broyden mixing:
rms(total) = 0.27971E-01 rms(broyden)= 0.27908E-01
rms(prec ) = 0.33939E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3322
2.4589 1.1035 1.1035 0.6630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2440.79516172
-Hartree energ DENC = -6823.71089438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.95238969
PAW double counting = 5545.77536989 -5583.24103049
entropy T*S EENTRO = -0.05634809
eigenvalues EBANDS = -1041.29013736
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.03542687 eV
energy without entropy = -55.97907878 energy(sigma->0) = -56.01664418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1216486E-02 (-0.7045803E-03)
number of electron 62.9999875 magnetization
augmentation part 9.0975346 magnetization
Broyden mixing:
rms(total) = 0.14187E-01 rms(broyden)= 0.14176E-01
rms(prec ) = 0.17496E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4131
2.4273 2.0501 0.9522 0.9522 0.6837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2440.79516172
-Hartree energ DENC = -6824.58463557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.02418053
PAW double counting = 5579.03468384 -5616.48030020
entropy T*S EENTRO = -0.05634955
eigenvalues EBANDS = -1040.50944627
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.03664336 eV
energy without entropy = -55.98029380 energy(sigma->0) = -56.01786017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.4793361E-03 (-0.1058897E-03)
number of electron 62.9999875 magnetization
augmentation part 9.1001500 magnetization
Broyden mixing:
rms(total) = 0.35487E-02 rms(broyden)= 0.35445E-02
rms(prec ) = 0.59633E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3661
2.4820 2.1302 0.6768 0.9956 0.9560 0.9560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2440.79516172
-Hartree energ DENC = -6824.26130559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.00299843
PAW double counting = 5579.74239959 -5617.16970958
entropy T*S EENTRO = -0.05634917
eigenvalues EBANDS = -1040.83038024
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.03712269 eV
energy without entropy = -55.98077352 energy(sigma->0) = -56.01833964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.3332445E-03 (-0.1482332E-04)
number of electron 62.9999875 magnetization
augmentation part 9.1005530 magnetization
Broyden mixing:
rms(total) = 0.18229E-02 rms(broyden)= 0.18200E-02
rms(prec ) = 0.38622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3573
2.5290 2.0767 0.6857 1.1986 1.0044 1.0035 1.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2440.79516172
-Hartree energ DENC = -6824.18270507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.00152522
PAW double counting = 5579.58626307 -5617.01717517
entropy T*S EENTRO = -0.05634873
eigenvalues EBANDS = -1040.90423913
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.03745594 eV
energy without entropy = -55.98110721 energy(sigma->0) = -56.01867303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.3408258E-03 (-0.3044905E-05)
number of electron 62.9999875 magnetization
augmentation part 9.1004228 magnetization
Broyden mixing:
rms(total) = 0.90583E-03 rms(broyden)= 0.90539E-03
rms(prec ) = 0.26376E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4753
2.7981 2.4107 1.9661 0.6820 1.0399 0.9624 0.9715 0.9715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2440.79516172
-Hartree energ DENC = -6824.19694311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.00361600
PAW double counting = 5579.19244278 -5616.62749749
entropy T*S EENTRO = -0.05634836
eigenvalues EBANDS = -1040.88829044
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.03779676 eV
energy without entropy = -55.98144840 energy(sigma->0) = -56.01901398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.4145729E-03 (-0.4886782E-05)
number of electron 62.9999875 magnetization
augmentation part 9.1005120 magnetization
Broyden mixing:
rms(total) = 0.67323E-03 rms(broyden)= 0.67285E-03
rms(prec ) = 0.15281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5118
3.0715 2.4713 2.0274 1.2483 1.2483 0.6823 0.9487 0.9487 0.9602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2440.79516172
-Hartree energ DENC = -6824.16382108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.00279544
PAW double counting = 5578.14708516 -5615.58517555
entropy T*S EENTRO = -0.05634771
eigenvalues EBANDS = -1040.91797147
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.03821134 eV
energy without entropy = -55.98186363 energy(sigma->0) = -56.01942877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2294058E-03 (-0.2352519E-05)
number of electron 62.9999875 magnetization
augmentation part 9.1005443 magnetization
Broyden mixing:
rms(total) = 0.44620E-03 rms(broyden)= 0.44584E-03
rms(prec ) = 0.86318E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6005
3.6888 2.5665 2.1552 2.1552 0.6822 0.9580 0.9580 0.9855 0.9855 0.8700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2440.79516172
-Hartree energ DENC = -6824.13960663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.00141478
PAW double counting = 5578.20283614 -5615.63973749
entropy T*S EENTRO = -0.05634720
eigenvalues EBANDS = -1040.94222422
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.03844074 eV
energy without entropy = -55.98209355 energy(sigma->0) = -56.01965834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1098777E-03 (-0.1081490E-05)
number of electron 62.9999875 magnetization
augmentation part 9.1004666 magnetization
Broyden mixing:
rms(total) = 0.27247E-03 rms(broyden)= 0.27231E-03
rms(prec ) = 0.47816E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7058
4.8216 2.7478 2.3827 1.9967 0.6822 1.1652 1.1652 0.9442 0.9442 0.9569
0.9569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2440.79516172
-Hartree energ DENC = -6824.14537034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.00124860
PAW double counting = 5578.52564773 -5615.96136273
entropy T*S EENTRO = -0.05634692
eigenvalues EBANDS = -1040.93759082
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.03855062 eV
energy without entropy = -55.98220370 energy(sigma->0) = -56.01976831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3519251E-04 (-0.3490505E-06)
number of electron 62.9999875 magnetization
augmentation part 9.1004255 magnetization
Broyden mixing:
rms(total) = 0.18666E-03 rms(broyden)= 0.18650E-03
rms(prec ) = 0.30514E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7867
5.8100 2.8594 2.4659 1.8534 1.8534 0.6822 1.0474 0.9687 0.9514 0.9514
0.9988 0.9988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2440.79516172
-Hartree energ DENC = -6824.15669954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.00150306
PAW double counting = 5578.56306590 -5615.99884093
entropy T*S EENTRO = -0.05634686
eigenvalues EBANDS = -1040.92649132
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.03858581 eV
energy without entropy = -55.98223895 energy(sigma->0) = -56.01980353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.2274719E-04 (-0.2380591E-06)
number of electron 62.9999875 magnetization
augmentation part 9.1004451 magnetization
Broyden mixing:
rms(total) = 0.12701E-03 rms(broyden)= 0.12696E-03
rms(prec ) = 0.18960E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8288
6.6459 2.9275 2.4591 1.9190 1.9190 1.1640 1.1640 0.6822 0.9131 1.0419
1.0419 0.9480 0.9480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2440.79516172
-Hartree energ DENC = -6824.16253615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.00153699
PAW double counting = 5578.55674899 -5615.99266574
entropy T*S EENTRO = -0.05634685
eigenvalues EBANDS = -1040.92056967
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.03860856 eV
energy without entropy = -55.98226172 energy(sigma->0) = -56.01982628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8854490E-05 (-0.8127036E-07)
number of electron 62.9999875 magnetization
augmentation part 9.1004451 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.25316852
Ewald energy TEWEN = 2440.79516172
-Hartree energ DENC = -6824.16053365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.00141448
PAW double counting = 5578.51747588 -5615.95348129
entropy T*S EENTRO = -0.05634685
eigenvalues EBANDS = -1040.92236985
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.03861742 eV
energy without entropy = -55.98227057 energy(sigma->0) = -56.01983513
--------------------------------------------------------------------------------------------------------
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 -65.0022 2 -62.6192 3 -64.9439 4 -86.7578 5 -86.2404
6 -86.9485 7 -86.2638 8 -86.8252 9 -87.5174 10 -87.0375
11 -41.5706 12 -41.6736
E-fermi : -5.7617 XC(G=0): -1.9599 alpha+bet : -0.8076
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.2021 2.00000
2 -33.0212 2.00000
3 -32.4014 2.00000
4 -31.1674 2.00000
5 -31.0872 2.00000
6 -30.3098 2.00000
7 -30.2652 2.00000
8 -19.9147 2.00000
9 -17.8394 2.00000
10 -16.3958 2.00000
11 -15.1380 2.00000
12 -15.0444 2.00000
13 -14.5953 2.00000
14 -14.4192 2.00000
15 -14.2894 2.00000
16 -14.2510 2.00000
17 -12.3482 2.00000
18 -11.4550 2.00000
19 -11.1751 2.00000
20 -11.1508 2.00000
21 -11.0337 2.00000
22 -10.9915 2.00000
23 -10.5483 2.00000
24 -10.4200 2.00000
25 -10.0986 2.00000
26 -10.0861 2.00000
27 -9.8605 2.00000
28 -9.5664 2.00000
29 -9.4814 2.00000
30 -8.7394 2.00000
31 -7.2551 2.00000
32 -5.7653 1.02996
33 -3.6324 -0.00000
34 -0.1430 0.00000
35 0.2984 0.00000
36 1.0341 0.00000
37 1.1898 0.00000
38 1.2947 0.00000
39 1.3103 0.00000
40 1.5295 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.2032 2.00000
2 -33.0223 2.00000
3 -32.4026 2.00000
4 -31.1688 2.00000
5 -31.0886 2.00000
6 -30.3107 2.00000
7 -30.2668 2.00000
8 -19.9151 2.00000
9 -17.8401 2.00000
10 -16.3965 2.00000
11 -15.1387 2.00000
12 -15.0451 2.00000
13 -14.5962 2.00000
14 -14.4202 2.00000
15 -14.2901 2.00000
16 -14.2521 2.00000
17 -12.3493 2.00000
18 -11.4571 2.00000
19 -11.1765 2.00000
20 -11.1518 2.00000
21 -11.0354 2.00000
22 -10.9926 2.00000
23 -10.5500 2.00000
24 -10.4210 2.00000
25 -10.1003 2.00000
26 -10.0881 2.00000
27 -9.8617 2.00000
28 -9.5679 2.00000
29 -9.4831 2.00000
30 -8.7421 2.00000
31 -7.2558 2.00000
32 -5.7660 1.03639
33 -3.6333 -0.00000
34 -0.0097 0.00000
35 0.3228 0.00000
36 0.5089 0.00000
37 1.1857 0.00000
38 1.4418 0.00000
39 1.5089 0.00000
40 1.7615 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.2032 2.00000
2 -33.0223 2.00000
3 -32.4026 2.00000
4 -31.1689 2.00000
5 -31.0884 2.00000
6 -30.3109 2.00000
7 -30.2667 2.00000
8 -19.9151 2.00000
9 -17.8400 2.00000
10 -16.3965 2.00000
11 -15.1387 2.00000
12 -15.0450 2.00000
13 -14.5959 2.00000
14 -14.4201 2.00000
15 -14.2902 2.00000
16 -14.2521 2.00000
17 -12.3492 2.00000
18 -11.4566 2.00000
19 -11.1765 2.00000
20 -11.1521 2.00000
21 -11.0353 2.00000
22 -10.9928 2.00000
23 -10.5498 2.00000
24 -10.4215 2.00000
25 -10.1007 2.00000
26 -10.0879 2.00000
27 -9.8619 2.00000
28 -9.5682 2.00000
29 -9.4831 2.00000
30 -8.7410 2.00000
31 -7.2560 2.00000
32 -5.7579 0.96752
33 -3.6539 -0.00000
34 -0.0375 0.00000
35 0.4299 0.00000
36 0.6542 0.00000
37 1.0815 0.00000
38 1.3911 0.00000
39 1.4537 0.00000
40 1.5466 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.2033 2.00000
2 -33.0220 2.00000
3 -32.4026 2.00000
4 -31.1685 2.00000
5 -31.0888 2.00000
6 -30.3109 2.00000
7 -30.2669 2.00000
8 -19.9151 2.00000
9 -17.8400 2.00000
10 -16.3965 2.00000
11 -15.1389 2.00000
12 -15.0450 2.00000
13 -14.5960 2.00000
14 -14.4202 2.00000
15 -14.2903 2.00000
16 -14.2519 2.00000
17 -12.3493 2.00000
18 -11.4565 2.00000
19 -11.1767 2.00000
20 -11.1521 2.00000
21 -11.0351 2.00000
22 -10.9928 2.00000
23 -10.5500 2.00000
24 -10.4212 2.00000
25 -10.1000 2.00000
26 -10.0877 2.00000
27 -9.8622 2.00000
28 -9.5680 2.00000
29 -9.4835 2.00000
30 -8.7409 2.00000
31 -7.2557 2.00000
32 -5.7662 1.03788
33 -3.6334 -0.00000
34 -0.1085 0.00000
35 0.2982 0.00000
36 0.8874 0.00000
37 1.1672 0.00000
38 1.2440 0.00000
39 1.3617 0.00000
40 1.7208 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -33.2032 2.00000
2 -33.0221 2.00000
3 -32.4025 2.00000
4 -31.1687 2.00000
5 -31.0886 2.00000
6 -30.3105 2.00000
7 -30.2669 2.00000
8 -19.9150 2.00000
9 -17.8399 2.00000
10 -16.3967 2.00000
11 -15.1388 2.00000
12 -15.0449 2.00000
13 -14.5959 2.00000
14 -14.4200 2.00000
15 -14.2901 2.00000
16 -14.2520 2.00000
17 -12.3491 2.00000
18 -11.4570 2.00000
19 -11.1765 2.00000
20 -11.1520 2.00000
21 -11.0353 2.00000
22 -10.9924 2.00000
23 -10.5500 2.00000
24 -10.4209 2.00000
25 -10.1006 2.00000
26 -10.0879 2.00000
27 -9.8614 2.00000
28 -9.5681 2.00000
29 -9.4830 2.00000
30 -8.7420 2.00000
31 -7.2558 2.00000
32 -5.7577 0.96564
33 -3.6537 -0.00000
34 0.0484 0.00000
35 0.5733 0.00000
36 0.6711 0.00000
37 0.7851 0.00000
38 0.9864 0.00000
39 1.3993 0.00000
40 1.5517 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -33.2032 2.00000
2 -33.0222 2.00000
3 -32.4025 2.00000
4 -31.1685 2.00000
5 -31.0886 2.00000
6 -30.3109 2.00000
7 -30.2668 2.00000
8 -19.9151 2.00000
9 -17.8400 2.00000
10 -16.3966 2.00000
11 -15.1388 2.00000
12 -15.0449 2.00000
13 -14.5959 2.00000
14 -14.4201 2.00000
15 -14.2904 2.00000
16 -14.2519 2.00000
17 -12.3492 2.00000
18 -11.4567 2.00000
19 -11.1764 2.00000
20 -11.1520 2.00000
21 -11.0352 2.00000
22 -10.9928 2.00000
23 -10.5495 2.00000
24 -10.4214 2.00000
25 -10.1002 2.00000
26 -10.0878 2.00000
27 -9.8620 2.00000
28 -9.5677 2.00000
29 -9.4836 2.00000
30 -8.7412 2.00000
31 -7.2559 2.00000
32 -5.7577 0.96598
33 -3.6539 -0.00000
34 -0.0368 0.00000
35 0.4840 0.00000
36 0.8865 0.00000
37 0.9332 0.00000
38 1.1054 0.00000
39 1.2443 0.00000
40 1.5138 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -33.2033 2.00000
2 -33.0221 2.00000
3 -32.4025 2.00000
4 -31.1685 2.00000
5 -31.0887 2.00000
6 -30.3107 2.00000
7 -30.2668 2.00000
8 -19.9151 2.00000
9 -17.8400 2.00000
10 -16.3966 2.00000
11 -15.1388 2.00000
12 -15.0450 2.00000
13 -14.5961 2.00000
14 -14.4200 2.00000
15 -14.2902 2.00000
16 -14.2518 2.00000
17 -12.3491 2.00000
18 -11.4569 2.00000
19 -11.1766 2.00000
20 -11.1519 2.00000
21 -11.0353 2.00000
22 -10.9927 2.00000
23 -10.5498 2.00000
24 -10.4207 2.00000
25 -10.1002 2.00000
26 -10.0876 2.00000
27 -9.8617 2.00000
28 -9.5681 2.00000
29 -9.4831 2.00000
30 -8.7414 2.00000
31 -7.2556 2.00000
32 -5.7659 1.03512
33 -3.6335 -0.00000
34 -0.0365 0.00000
35 0.4914 0.00000
36 0.5946 0.00000
37 0.9841 0.00000
38 1.1225 0.00000
39 1.3074 0.00000
40 1.7285 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -33.2021 2.00000
2 -33.0214 2.00000
3 -32.4016 2.00000
4 -31.1676 2.00000
5 -31.0876 2.00000
6 -30.3095 2.00000
7 -30.2659 2.00000
8 -19.9147 2.00000
9 -17.8396 2.00000
10 -16.3960 2.00000
11 -15.1383 2.00000
12 -15.0446 2.00000
13 -14.5953 2.00000
14 -14.4195 2.00000
15 -14.2896 2.00000
16 -14.2512 2.00000
17 -12.3481 2.00000
18 -11.4558 2.00000
19 -11.1753 2.00000
20 -11.1506 2.00000
21 -11.0344 2.00000
22 -10.9914 2.00000
23 -10.5482 2.00000
24 -10.4201 2.00000
25 -10.0991 2.00000
26 -10.0867 2.00000
27 -9.8606 2.00000
28 -9.5671 2.00000
29 -9.4816 2.00000
30 -8.7408 2.00000
31 -7.2554 2.00000
32 -5.7572 0.96152
33 -3.6533 -0.00000
34 0.0190 0.00000
35 0.7216 0.00000
36 0.7650 0.00000
37 0.9030 0.00000
38 1.0733 0.00000
39 1.2325 0.00000
40 1.3805 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
10.599 14.105 -0.001 -0.003 -0.008 0.003 0.010 0.024
14.105 18.769 -0.002 -0.004 -0.010 0.005 0.014 0.032
-0.001 -0.002 -4.726 0.004 0.004 9.266 -0.006 -0.007
-0.003 -0.004 0.004 -4.730 0.005 -0.006 9.272 -0.009
-0.008 -0.010 0.004 0.005 -4.719 -0.007 -0.009 9.252
0.003 0.005 9.266 -0.006 -0.007 -20.328 0.011 0.015
0.010 0.014 -0.006 9.272 -0.009 0.011 -20.338 0.018
0.024 0.032 -0.007 -0.009 9.252 0.015 0.018 -20.298
total augmentation occupancy for first ion, spin component: 1
7.410 -3.557 0.091 -0.122 -0.313 0.013 -0.031 -0.075
-3.557 1.948 -0.021 0.124 0.305 -0.005 0.022 0.052
0.091 -0.021 1.315 -0.024 0.046 0.127 -0.011 -0.004
-0.122 0.124 -0.024 1.439 0.054 -0.011 0.149 -0.007
-0.313 0.305 0.046 0.054 1.487 -0.004 -0.006 0.125
0.013 -0.005 0.127 -0.011 -0.004 0.016 -0.002 -0.002
-0.031 0.022 -0.011 0.149 -0.006 -0.002 0.019 -0.002
-0.075 0.052 -0.004 -0.007 0.125 -0.002 -0.002 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 15.25317 15.25317 15.25317
Ewald 1752.41873 175.76256 512.61035 309.42642 -252.25253 19.21900
Hartree 3223.67723 1717.97575 1882.50479 298.89205 -146.80102 -17.96780
E(xc) -328.47269 -327.94327 -327.59974 -0.12515 -0.42342 0.17173
Local -5865.48424 -2753.31432 -3228.90515 -620.53093 381.18332 8.39467
n-local -292.74640 -290.85340 -292.40614 -0.48908 0.90524 -0.23561
augment 127.32620 122.47404 121.01129 1.78752 1.49778 -0.98781
Kinetic 1358.93811 1323.29273 1310.20833 11.24248 13.78567 -7.71778
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.0898968 -17.3527328 -7.3230846 0.2033179 -2.1049568 0.8764009
in kB -14.5636265 -27.8021552 -11.7328801 0.3257514 -3.3725141 1.4041496
external PRESSURE = -18.0328873 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.435E+02 0.639E+01 -.158E+02 -.350E+02 -.504E+01 0.194E+02 -.726E+01 -.198E+01 -.306E+01 -.336E-04 -.474E-04 -.439E-03
0.434E+02 -.142E+03 -.578E+02 -.470E+02 0.150E+03 0.490E+02 0.264E+01 -.707E+01 0.722E+01 0.730E-04 0.245E-03 -.930E-03
-.408E+02 -.227E+02 -.261E+01 0.342E+02 0.193E+02 0.726E+01 0.658E+01 0.231E+01 -.421E+01 0.181E-03 0.160E-03 -.563E-03
-.415E+03 -.298E+03 -.259E+03 0.454E+03 0.325E+03 0.292E+03 -.383E+02 -.268E+02 -.325E+02 -.372E-03 -.272E-03 -.615E-03
-.331E+03 0.407E+03 0.191E+03 0.352E+03 -.449E+03 -.205E+03 -.216E+02 0.427E+02 0.150E+02 -.513E-03 0.973E-03 -.459E-03
-.367E+02 -.338E+03 0.457E+03 0.247E+02 0.370E+03 -.506E+03 0.121E+02 -.310E+02 0.487E+02 0.130E-03 -.791E-03 0.364E-03
0.794E+02 0.533E+03 0.145E+03 -.751E+02 -.580E+03 -.158E+03 -.421E+01 0.479E+02 0.129E+02 0.202E-03 0.601E-03 -.425E-03
0.451E+03 -.153E+02 -.339E+03 -.492E+03 0.175E+02 0.378E+03 0.412E+02 -.227E+01 -.394E+02 0.379E-03 -.208E-03 -.622E-03
-.885E+02 0.153E+03 -.524E+03 0.101E+03 -.181E+03 0.577E+03 -.119E+02 0.273E+02 -.523E+02 0.252E-03 -.912E-04 0.132E-03
0.283E+03 -.232E+03 0.428E+03 -.298E+03 0.262E+03 -.478E+03 0.148E+02 -.298E+02 0.493E+02 0.994E-03 -.632E-03 0.323E-03
0.159E+02 -.562E+02 -.218E+02 -.155E+02 0.558E+02 0.215E+02 0.119E+00 -.268E+00 -.101E+00 0.401E-04 0.411E-04 -.126E-05
0.156E+01 -.158E+02 -.274E+01 -.173E+01 0.148E+02 0.300E+01 -.403E-01 -.234E+00 0.658E-01 -.133E-04 -.898E-05 0.950E-05
-----------------------------------------------------------------------------------------------
0.590E+01 -.206E+02 -.160E+01 -.409E-13 -.533E-13 -.400E-13 -.588E+01 0.207E+02 0.160E+01 0.132E-02 -.306E-04 -.323E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.80159 3.09012 4.43578 1.233576 -0.643234 0.590363
5.11299 3.67228 5.07379 -0.968302 0.833841 -1.566460
6.36308 3.88825 4.21106 -0.072237 -1.069137 0.442025
7.26621 4.52026 4.97915 0.517987 0.233201 -0.096394
6.95091 2.67550 3.80025 -0.574297 0.847016 0.383207
6.08138 4.58461 3.11313 0.110479 0.334497 -0.421642
3.94494 1.73035 4.07768 0.039255 1.219860 0.392353
2.83199 3.15021 5.36601 -0.339931 -0.015447 -0.094384
5.38100 3.06056 6.20616 0.229662 -0.109459 0.916842
3.47382 3.75896 3.33893 -0.424860 0.254034 -0.461734
4.70210 5.82409 5.26931 0.466587 -0.654380 -0.417276
5.03678 7.82917 4.73957 -0.217918 -1.230793 0.333100
-----------------------------------------------------------------------------------
total drift: 0.022299 0.017451 -0.000228
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -56.0386174153 eV
energy without entropy= -55.9822705694 energy(sigma->0) = -56.01983513
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.6 %
volume of typ 2: 1.1 %
volume of typ 3: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.650 1.283 0.110 2.043
2 0.683 1.320 0.054 2.057
3 0.651 1.295 0.112 2.058
4 1.483 3.729 0.012 5.225
5 1.485 3.700 0.009 5.195
6 1.483 3.734 0.013 5.230
7 1.485 3.698 0.009 5.192
8 1.483 3.727 0.012 5.223
9 1.482 3.722 0.014 5.219
10 1.483 3.735 0.013 5.232
11 0.092 0.000 0.000 0.092
12 0.093 0.000 0.000 0.093
--------------------------------------------------
tot 12.55 29.95 0.36 42.86
total amount of memory used by VASP MPI-rank0 85061. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1267. kBytes
fftplans : 9085. kBytes
grid : 21280. kBytes
one-center: 36. kBytes
wavefun : 23393. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 83.719
User time (sec): 76.151
System time (sec): 7.568
Elapsed time (sec): 87.299
Maximum memory used (kb): 663808.
Average memory used (kb): N/A
Minor page faults: 141721
Major page faults: 7
Voluntary context switches: 7617