vasp.5.4.1 24Jun15 (build Sep 15 2015 10:29:54) complex
executed on IFC91_ompi date 2017.09.01 09:51:23
running on 8 total cores
distrk: each k-point on 8 cores, 1 groups
distr: one band on NCORES_PER_BAND= 4 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Zn 06Sep2000
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE Zn 06Sep2000
VRHFIN =Zn: d10 p2
LEXCH = PE
EATOM = 1748.8345 eV, 128.5357 Ry
TITEL = PAW_PBE Zn 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.000 partial core radius
POMASS = 65.390; ZVAL = 12.000 mass and valenz
RCORE = 2.300 outmost cutoff radius
RWIGS = 2.400; RWIGS = 1.270 wigner-seitz radius (au A)
ENMAX = 276.723; ENMIN = 207.542 eV
RCLOC = 1.828 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 575.892
DEXC = 0.000
RMAX = 2.347 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.324 radius for radial grids
RDEPT = 1.788 core radius for aug-charge
Atomic configuration
9 entries
n l j E occ.
1 0 0.50 -9524.6913 2.0000
2 0 0.50 -1158.1882 2.0000
2 1 1.50 -1003.8506 6.0000
3 0 0.50 -129.2194 2.0000
3 1 1.50 -83.3890 6.0000
3 2 2.50 -10.1410 10.0000
4 0 0.50 -5.9785 2.0000
4 1 0.50 -4.0817 0.0000
4 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -10.1410010 23 2.300
2 -11.5015836 23 2.300
0 -5.9785163 23 2.300
0 1.1858015 23 2.300
1 -2.7211652 23 2.300
1 13.2444212 23 2.300
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
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
-----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You have a (more or less) 'small supercell' and for smaller cells |
| it is recommended to use the reciprocal-space projection scheme! |
| The real space optimization is not efficient for small cells and it |
| is also less accurate ... |
| Therefore set LREAL=.FALSE. in the INCAR file |
| |
-----------------------------------------------------------------------------
Optimization of the real space projectors (new method)
maximal supplied QI-value = 16.25
optimisation between [QCUT,QGAM] = [ 11.38, 22.75] = [ 36.24,144.96] Ry
Optimized for a Real-space Cutoff 1.39 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 8 11.376 46.356 0.27E-03 0.53E-04 0.10E-06
2 8 11.376 41.843 0.28E-03 0.56E-04 0.10E-06
0 9 11.376 48.958 0.76E-04 0.12E-03 0.19E-06
0 9 11.376 32.776 0.72E-04 0.11E-03 0.18E-06
1 9 11.376 17.787 0.48E-03 0.13E-03 0.16E-06
1 9 11.376 14.435 0.43E-03 0.12E-03 0.15E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 11.31, 22.82] = [ 35.82,145.81] Ry
Optimized for a Real-space Cutoff 1.16 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 11.310 187.594 0.35E-03 0.37E-03 0.44E-07
0 8 11.310 164.243 0.34E-03 0.37E-03 0.44E-07
1 7 11.310 67.533 0.33E-03 0.37E-03 0.88E-07
1 7 11.310 50.729 0.32E-03 0.36E-03 0.86E-07
-----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You enforced a specific xc-type in the INCAR file, |
| a different type was found on the POTCAR file |
| I HOPE YOU KNOW, WHAT YOU ARE DOING |
| |
-----------------------------------------------------------------------------
PAW_PBE Zn 06Sep2000 :
energy of atom 1 EATOM=-1748.8345
kinetic energy error for atom= 0.0029 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 2 EATOM= -276.8230
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
POSCAR: Zn S
positions in direct lattice
velocities in cartesian coordinates
exchange correlation table for LEXCH = 14
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.000 0.000 0.000- 3 2.32 4 2.32 4 2.32 3 2.32
2 0.500 0.500 0.500- 3 2.32 4 2.32 3 2.32 4 2.32
3 0.250 0.500 0.000- 1 2.32 2 2.32 2 2.32 1 2.32
4 0.750 0.000 0.500- 1 2.32 2 2.32 1 2.32 2 2.32
LATTYP: Found a simple tetragonal cell.
ALAT = 3.7844987492
C/A-ratio = 1.4183522045
Lattice vectors:
A1 = ( 0.0000000000, 3.7844987492, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, -3.7844987492)
A3 = ( -5.3677521439, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a body centered tetragonal cell.
ALAT = 3.7844987492
C/A-ratio = 1.4183522045
Lattice vectors:
A1 = ( 2.6838760719, 1.8922493746, -1.8922493746)
A2 = ( 2.6838760719, -1.8922493746, 1.8922493746)
A3 = ( -2.6838760719, -1.8922493746, -1.8922493746)
2 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 8 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry D_2d.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a body centered tetragonal cell.
ALAT = 3.7844987492
C/A-ratio = 1.4183522045
Lattice vectors:
A1 = ( 2.6838760719, 1.8922493746, -1.8922493746)
A2 = ( 2.6838760719, -1.8922493746, 1.8922493746)
A3 = ( -2.6838760719, -1.8922493746, -1.8922493746)
2 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 8 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry D_2d.
Automatic generation of k-mesh.
generate k-points for: 3 4 4
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 -1.000000 90.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 -1.000000 90.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 -1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
6 1.000000 180.000000 0.000000 -0.707107 0.707107 0.000000 0.000000 0.000000
7 -1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
8 1.000000 180.000000 0.000000 0.707107 0.707107 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 12 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.250000 0.000000 4.000000
0.333333 0.250000 0.000000 8.000000
0.000000 0.500000 0.000000 2.000000
0.333333 0.500000 0.000000 4.000000
0.000000 0.250000 0.250000 4.000000
0.333333 0.250000 0.250000 8.000000
0.000000 0.500000 0.250000 4.000000
0.333333 0.500000 0.250000 8.000000
0.000000 0.500000 0.500000 1.000000
0.333333 0.500000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.062099 0.000000 0.000000 2.000000
0.000000 0.066059 0.000000 4.000000
0.062099 0.066059 0.000000 8.000000
0.000000 0.132118 0.000000 2.000000
0.062099 0.132118 0.000000 4.000000
0.000000 0.066059 0.066059 4.000000
0.062099 0.066059 0.066059 8.000000
0.000000 0.132118 0.066059 4.000000
0.062099 0.132118 0.066059 8.000000
0.000000 0.132118 0.132118 1.000000
0.062099 0.132118 0.132118 2.000000
TETIRR: Found 74 inequivalent tetrahedra from 288
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 12 k-points in BZ NKDIM = 12 number of bands NBANDS= 22
number of dos NEDOS = 301 number of ions NIONS = 4
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 17280
max r-space proj IRMAX = 2577 max aug-charges IRDMAX= 1085
dimension x,y,z NGX = 30 NGY = 24 NGZ = 24
dimension x,y,z NGXF= 30 NGYF= 24 NGZF= 24
support grid NGXF= 30 NGYF= 24 NGZF= 24
ions per type = 2 2
NGX,Y,Z is equivalent to a cutoff of 9.29, 10.54, 10.54 a.u.
NGXF,Y,Z is equivalent to a cutoff of 9.29, 10.54, 10.54 a.u.
I would recommend the setting:
dimension x,y,z NGX = 29 NGY = 21 NGZ = 21
SYSTEM = Name
POSCAR = Zn S
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = single 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
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 9.79 6.90 6.90*2*pi/ulx,y,z
ENINI = 500.0 initial cutoff
ENAUG = 575.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-05 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= 0 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050
Ionic relaxation
EDIFFG = 0.1E-02 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 = 3 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 =****** mass= -0.658E-27a.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 = 65.39 32.07
Ionic Valenz
ZVAL = 12.00 6.00
Atomic Wigner-Seitz radii
RWIGS = -1.00 -1.00
virtual crystal weights
VCA = 1.00 1.00
NELECT = 36.0000 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 = -5; SIGMA = 0.10 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 = 0.01
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.11E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.22 129.70
Fermi-wavevector in a.u.,A,eV,Ry = 1.271274 2.402360 21.988897 1.616138
Thomas-Fermi vector in A = 2.404216
Write flags
LWAVE = T write WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 10 0 simple, 1 ext, 2 COOP (PROOUT)
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
Core level calculations are selected ICORELEVEL = 1
Exchange correlation treatment:
GGA = PS GGA type
LEXCH = 14 internal setting for exchange type
VOSKOWN= 0 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
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
--------------------------------------------------------------------------------------------------------
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 4
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)
Fermi weights with tetrahedron method with Bloechl corrections
--------------------------------------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 76.88
direct lattice vectors reciprocal lattice vectors
5.367752144 0.000000000 0.000000000 0.186297723 0.000000000 0.000000000
0.000000000 3.784498749 0.000000000 0.000000000 0.264235786 0.000000000
0.000000000 0.000000000 3.784498749 0.000000000 0.000000000 0.264235786
length of vectors
5.367752144 3.784498749 3.784498749 0.186297723 0.264235786 0.264235786
k-points in units of 2pi/SCALE and weight: read from INCAR
0.00000000 0.00000000 0.00000000 0.021
0.06209924 0.00000000 0.00000000 0.042
0.00000000 0.06605895 0.00000000 0.083
0.06209924 0.06605895 0.00000000 0.167
0.00000000 0.13211789 0.00000000 0.042
0.06209924 0.13211789 0.00000000 0.083
0.00000000 0.06605895 0.06605895 0.083
0.06209924 0.06605895 0.06605895 0.167
0.00000000 0.13211789 0.06605895 0.083
0.06209924 0.13211789 0.06605895 0.167
0.00000000 0.13211789 0.13211789 0.021
0.06209924 0.13211789 0.13211789 0.042
k-points in reciprocal lattice and weights: read from INCAR
0.00000000 0.00000000 0.00000000 0.021
0.33333333 0.00000000 0.00000000 0.042
0.00000000 0.25000000 0.00000000 0.083
0.33333333 0.25000000 0.00000000 0.167
0.00000000 0.50000000 0.00000000 0.042
0.33333333 0.50000000 0.00000000 0.083
0.00000000 0.25000000 0.25000000 0.083
0.33333333 0.25000000 0.25000000 0.167
0.00000000 0.50000000 0.25000000 0.083
0.33333333 0.50000000 0.25000000 0.167
0.00000000 0.50000000 0.50000000 0.021
0.33333333 0.50000000 0.50000000 0.042
position of ions in fractional coordinates (direct lattice)
0.00000000 0.00000000 0.00000000
0.50000000 0.50000000 0.50000000
0.25000000 0.50000000 0.00000000
0.75000000 0.00000000 0.50000000
position of ions in cartesian coordinates (Angst):
0.00000000 0.00000000 0.00000000
2.68387607 1.89224937 1.89224937
1.34193804 1.89224937 0.00000000
4.02581411 0.00000000 1.89224937
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 1923
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 1952
k-point 3 : 0.0000 0.2500 0.0000 plane waves: 1940
k-point 4 : 0.3333 0.2500 0.0000 plane waves: 1947
k-point 5 : 0.0000 0.5000 0.0000 plane waves: 1958
k-point 6 : 0.3333 0.5000 0.0000 plane waves: 1954
k-point 7 : 0.0000 0.2500 0.2500 plane waves: 1958
k-point 8 : 0.3333 0.2500 0.2500 plane waves: 1957
k-point 9 : 0.0000 0.5000 0.2500 plane waves: 1958
k-point 10 : 0.3333 0.5000 0.2500 plane waves: 1956
k-point 11 : 0.0000 0.5000 0.5000 plane waves: 1964
k-point 12 : 0.3333 0.5000 0.5000 plane waves: 1956
maximum and minimum number of plane-waves per node : 516 465
maximum number of plane-waves: 1964
maximum index in each direction:
IXMAX= 9 IYMAX= 6 IZMAX= 6
IXMIN= -10 IYMIN= -7 IZMIN= -7
WARNING: aliasing errors must be expected set NGX to 40 to avoid them
WARNING: aliasing errors must be expected set NGY to 28 to avoid them
WARNING: aliasing errors must be expected set NGZ to 28 to avoid them
aliasing errors are usually negligible using standard VASP settings
and one can safely disregard these warnings
real space projection operators:
total allocation : 879.47 KBytes
max/ min on nodes : 239.62 200.11
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP on root node 32173. kBytes
========================================================================
base : 30000. kBytes
nonlr-proj: 463. kBytes
fftplans : 244. kBytes
grid : 324. kBytes
one-center: 15. kBytes
wavefun : 1127. kBytes
INWAV: cpu time 0.0000: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX = 19 NGY = 13 NGZ = 13
(NGX = 30 NGY = 24 NGZ = 24)
gives a total of 3211 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 36.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 736
Maximum index for augmentation-charges 121 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.417
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
FEWALD executed in parallel
FEWALD: cpu time 0.0024: real time 0.0028
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0030: real time 0.0065
SETDIJ: cpu time 0.0033: real time 0.0053
EDDAV: cpu time 0.3371: real time 0.3968
BZINTS: Fermi energy: 16.525789; 36.000000 electrons
Band energy: 145.647346; BLOECHL correction: -0.220221
DOS: cpu time 0.0031: real time 0.0057
--------------------------------------------
LOOP: cpu time 0.3557: real time 0.4246
eigenvalue-minimisations : 528
total energy-change (2. order) : 0.2359824E+03 (-0.1748254E+04)
number of electron 36.0000000 magnetization
augmentation part 36.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 147.08766935
Ewald energy TEWEN = -2528.63530262
-Hartree energ DENC = -1368.65072340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 140.96226215
PAW double counting = 3343.44361914 -3692.01684003
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = 145.64734629
atomic energy EATOM = 4048.14435094
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 235.98238182 eV
energy without entropy = 235.98238182 energy(sigma->0) = 235.98238182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 0.3527: real time 0.3909
BZINTS: Fermi energy: 4.727895; 36.000000 electrons
Band energy: -84.659187; BLOECHL correction: 0.000000
DOS: cpu time 0.0012: real time 0.0012
--------------------------------------------
LOOP: cpu time 0.3553: real time 0.4000
eigenvalue-minimisations : 570
total energy-change (2. order) :-0.2303065E+03 (-0.2251399E+03)
number of electron 36.0000000 magnetization
augmentation part 36.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 147.08766935
Ewald energy TEWEN = -2528.63530262
-Hartree energ DENC = -1368.65072340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 140.96226215
PAW double counting = 3343.44361914 -3692.01684003
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -84.65918717
atomic energy EATOM = 4048.14435094
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.67584835 eV
energy without entropy = 5.67584835 energy(sigma->0) = 5.67584835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 0.3766: real time 0.4171
BZINTS: Fermi energy: 1.886510; 36.000000 electrons
Band energy:-105.827228; BLOECHL correction: 0.000000
DOS: cpu time 0.0008: real time 0.0008
--------------------------------------------
LOOP: cpu time 0.3781: real time 0.4187
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2116804E+02 (-0.2107679E+02)
number of electron 36.0000000 magnetization
augmentation part 36.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 147.08766935
Ewald energy TEWEN = -2528.63530262
-Hartree energ DENC = -1368.65072340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 140.96226215
PAW double counting = 3343.44361914 -3692.01684003
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -105.82722833
atomic energy EATOM = 4048.14435094
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.49219281 eV
energy without entropy = -15.49219281 energy(sigma->0) = -15.49219281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 0.3742: real time 0.4143
BZINTS: Fermi energy: 1.835453; 36.000000 electrons
Band energy:-106.302764; BLOECHL correction: 0.000000
DOS: cpu time 0.0009: real time 0.0009
--------------------------------------------
LOOP: cpu time 0.3758: real time 0.4159
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.4755355E+00 (-0.4750518E+00)
number of electron 36.0000000 magnetization
augmentation part 36.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 147.08766935
Ewald energy TEWEN = -2528.63530262
-Hartree energ DENC = -1368.65072340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 140.96226215
PAW double counting = 3343.44361914 -3692.01684003
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -106.30276381
atomic energy EATOM = 4048.14435094
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.96772829 eV
energy without entropy = -15.96772829 energy(sigma->0) = -15.96772829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 0.3903: real time 0.4468
BZINTS: Fermi energy: 1.864098; 36.000000 electrons
Band energy:-106.311666; BLOECHL correction: 0.000000
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.0165: real time 0.0202
MIXING: cpu time 0.0039: real time 0.0048
--------------------------------------------
LOOP: cpu time 0.4123: real time 0.4736
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.8901748E-02 (-0.8900867E-02)
number of electron 36.0004478 magnetization
augmentation part 14.1850691 magnetization
Broyden mixing:
rms(total) = 0.99012E+00 rms(broyden)= 0.99005E+00
rms(prec ) = 0.12927E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 147.08766935
Ewald energy TEWEN = -2528.63530262
-Hartree energ DENC = -1368.65072340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 140.96226215
PAW double counting = 3343.44361914 -3692.01684003
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -106.31166556
atomic energy EATOM = 4048.14435094
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.97663003 eV
energy without entropy = -15.97663003 energy(sigma->0) = -15.97663003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0021: real time 0.0022
SETDIJ: cpu time 0.0019: real time 0.0026
EDDAV: cpu time 0.4225: real time 0.4693
BZINTS: Fermi energy: 2.074931; 36.000000 electrons
Band energy:-127.158846; BLOECHL correction: 0.000000
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.0158: real time 0.0169
MIXING: cpu time 0.0008: real time 0.0041
--------------------------------------------
LOOP: cpu time 0.4446: real time 0.4968
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8387656E+00 (-0.2180371E+00)
number of electron 36.0004533 magnetization
augmentation part 14.4310251 magnetization
Broyden mixing:
rms(total) = 0.76033E+00 rms(broyden)= 0.76032E+00
rms(prec ) = 0.82570E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0605
2.0605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 147.08766935
Ewald energy TEWEN = -2528.63530262
-Hartree energ DENC = -1352.56157368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 140.72878576
PAW double counting = 3617.77043526 -3960.51338394
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -127.15884552
atomic energy EATOM = 4048.14435094
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.13786445 eV
energy without entropy = -15.13786445 energy(sigma->0) = -15.13786445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0022: real time 0.0024
SETDIJ: cpu time 0.0019: real time 0.0025
EDDAV: cpu time 0.3453: real time 0.3871
BZINTS: Fermi energy: 2.378692; 36.000000 electrons
Band energy:-120.465581; BLOECHL correction: 0.000000
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.0172: real time 0.0190
MIXING: cpu time 0.0006: real time 0.0011
--------------------------------------------
LOOP: cpu time 0.3689: real time 0.4139
eigenvalue-minimisations : 540
total energy-change (2. order) :-0.3144073E-01 (-0.1909789E+00)
number of electron 36.0004513 magnetization
augmentation part 14.4346373 magnetization
Broyden mixing:
rms(total) = 0.34158E+00 rms(broyden)= 0.34158E+00
rms(prec ) = 0.37109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6996
0.9098 2.4895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 147.08766935
Ewald energy TEWEN = -2528.63530262
-Hartree energ DENC = -1354.60215740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 141.14338486
PAW double counting = 3989.71375589 -4337.55542473
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -120.46558147
atomic energy EATOM = 4048.14435094
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.16930518 eV
energy without entropy = -15.16930518 energy(sigma->0) = -15.16930518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0030: real time 0.0037
SETDIJ: cpu time 0.0020: real time 0.0028
EDDAV: cpu time 0.4322: real time 0.4805
BZINTS: Fermi energy: 2.337745; 36.000000 electrons
Band energy:-119.683683; BLOECHL correction: 0.000000
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.0165: real time 0.0180
MIXING: cpu time 0.0007: real time 0.0013
--------------------------------------------
LOOP: cpu time 0.4559: real time 0.5081
eigenvalue-minimisations : 730
total energy-change (2. order) : 0.1843993E-01 (-0.8794243E-02)
number of electron 36.0004510 magnetization
augmentation part 14.4077972 magnetization
Broyden mixing:
rms(total) = 0.11948E+00 rms(broyden)= 0.11948E+00
rms(prec ) = 0.13041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5535
2.4186 1.1210 1.1210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 147.08766935
Ewald energy TEWEN = -2528.63530262
-Hartree energ DENC = -1353.84866541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 141.07547430
PAW double counting = 4192.04240141 -4541.33311029
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -119.68368293
atomic energy EATOM = 4048.14435094
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.15086525 eV
energy without entropy = -15.15086525 energy(sigma->0) = -15.15086525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0025: real time 0.0029
SETDIJ: cpu time 0.0024: real time 0.0026
EDDAV: cpu time 0.4514: real time 0.5251
BZINTS: Fermi energy: 2.335033; 36.000000 electrons
Band energy:-121.454041; BLOECHL correction: 0.000000
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.0204: real time 0.0247
MIXING: cpu time 0.0006: real time 0.0008
--------------------------------------------
LOOP: cpu time 0.4791: real time 0.5581
eigenvalue-minimisations : 708
total energy-change (2. order) : 0.4992624E-03 (-0.2148017E-02)
number of electron 36.0004514 magnetization
augmentation part 14.4178723 magnetization
Broyden mixing:
rms(total) = 0.24659E-01 rms(broyden)= 0.24659E-01
rms(prec ) = 0.25602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2947
2.3467 1.0954 1.0954 0.6414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 147.08766935
Ewald energy TEWEN = -2528.63530262
-Hartree energ DENC = -1352.02936808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 141.02438199
PAW double counting = 4327.03599810 -4676.32405510
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -121.45404056
atomic energy EATOM = 4048.14435094
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.15036599 eV
energy without entropy = -15.15036599 energy(sigma->0) = -15.15036599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0028: real time 0.0033
SETDIJ: cpu time 0.0019: real time 0.0025
EDDAV: cpu time 0.4043: real time 0.4649
BZINTS: Fermi energy: 2.335487; 36.000000 electrons
Band energy:-121.245814; BLOECHL correction: 0.000000
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.0162: real time 0.0178
MIXING: cpu time 0.0006: real time 0.0008
--------------------------------------------
LOOP: cpu time 0.4274: real time 0.4912
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1304050E-03 (-0.1224031E-03)
number of electron 36.0004514 magnetization
augmentation part 14.4165066 magnetization
Broyden mixing:
rms(total) = 0.16101E-01 rms(broyden)= 0.16101E-01
rms(prec ) = 0.17212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6974
2.6730 2.6730 1.0645 1.0645 1.0122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 147.08766935
Ewald energy TEWEN = -2528.63530262
-Hartree energ DENC = -1352.20765328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 141.02957560
PAW double counting = 4313.43800906 -4662.76133118
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -121.24581426
atomic energy EATOM = 4048.14435094
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.15049639 eV
energy without entropy = -15.15049639 energy(sigma->0) = -15.15049639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0024: real time 0.0027
SETDIJ: cpu time 0.0022: real time 0.0027
EDDAV: cpu time 0.3616: real time 0.4036
BZINTS: Fermi energy: 2.340472; 36.000000 electrons
Band energy:-120.981594; BLOECHL correction: 0.000000
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.0194: real time 0.0222
MIXING: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 0.3876: real time 0.4334
eigenvalue-minimisations : 580
total energy-change (2. order) :-0.1165436E-03 (-0.2105718E-04)
number of electron 36.0004514 magnetization
augmentation part 14.4152705 magnetization
Broyden mixing:
rms(total) = 0.10070E-01 rms(broyden)= 0.10070E-01
rms(prec ) = 0.10326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5129
2.5848 2.3863 1.1845 1.0470 1.0470 0.8277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 147.08766935
Ewald energy TEWEN = -2528.63530262
-Hartree energ DENC = -1352.45192122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 141.03943012
PAW double counting = 4292.33681051 -4641.69005563
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -120.98159438
atomic energy EATOM = 4048.14435094
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.15061293 eV
energy without entropy = -15.15061293 energy(sigma->0) = -15.15061293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0029: real time 0.0033
SETDIJ: cpu time 0.0018: real time 0.0025
EDDAV: cpu time 0.3907: real time 0.4339
BZINTS: Fermi energy: 2.340112; 36.000000 electrons
Band energy:-121.071961; BLOECHL correction: 0.000000
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.0152: real time 0.0160
MIXING: cpu time 0.0004: real time 0.0004
--------------------------------------------
LOOP: cpu time 0.4128: real time 0.4580
eigenvalue-minimisations : 642
total energy-change (2. order) : 0.4701885E-05 (-0.3753115E-05)
number of electron 36.0004514 magnetization
augmentation part 14.4158840 magnetization
Broyden mixing:
rms(total) = 0.13491E-02 rms(broyden)= 0.13491E-02
rms(prec ) = 0.14123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6038
2.9416 2.2586 1.8580 1.0203 1.0203 1.0641 1.0641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 147.08766935
Ewald energy TEWEN = -2528.63530262
-Hartree energ DENC = -1352.35164860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 141.03664094
PAW double counting = 4301.42271792 -4650.78307508
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -121.07196107
atomic energy EATOM = 4048.14435094
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.15060823 eV
energy without entropy = -15.15060823 energy(sigma->0) = -15.15060823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0026: real time 0.0028
SETDIJ: cpu time 0.0023: real time 0.0025
EDDAV: cpu time 0.3056: real time 0.3388
BZINTS: Fermi energy: 2.340454; 36.000000 electrons
Band energy:-121.049442; BLOECHL correction: 0.000000
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.0161: real time 0.0187
MIXING: cpu time 0.0006: real time 0.0008
--------------------------------------------
LOOP: cpu time 0.3291: real time 0.3656
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.1359272E-05 (-0.2756032E-06)
number of electron 36.0004514 magnetization
augmentation part 14.4157890 magnetization
Broyden mixing:
rms(total) = 0.48210E-03 rms(broyden)= 0.48210E-03
rms(prec ) = 0.50813E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6529
3.1097 2.7245 2.3390 1.0427 1.0427 1.1097 0.9274 0.9274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 147.08766935
Ewald energy TEWEN = -2528.63530262
-Hartree energ DENC = -1352.36624375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 141.03718460
PAW double counting = 4301.04770445 -4650.41653072
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -121.04944185
atomic energy EATOM = 4048.14435094
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.15060959 eV
energy without entropy = -15.15060959 energy(sigma->0) = -15.15060959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.0021: real time 0.0021
SETDIJ: cpu time 0.0022: real time 0.0025
EDDAV: cpu time 0.2625: real time 0.2922
BZINTS: Fermi energy: 2.340473; 36.000000 electrons
Band energy:-121.053604; BLOECHL correction: 0.000000
DOS: cpu time 0.0010: real time 0.0010
--------------------------------------------
LOOP: cpu time 0.2897: real time 0.3281
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.4030790E-07 (-0.5151921E-07)
number of electron 36.0004514 magnetization
augmentation part 14.4157890 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 147.08766935
Ewald energy TEWEN = -2528.63530262
-Hartree energ DENC = -1352.36553394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 141.03707478
PAW double counting = 4300.78152121 -4650.14678577
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -121.05360360
atomic energy EATOM = 4048.14435094
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.15060963 eV
energy without entropy = -15.15060963 energy(sigma->0) = -15.15060963
--------------------------------------------------------------------------------------------------------
the core state eigenenergies are
1- 1s -9518.2111 2s -1151.7432 2p -997.3961 3s -122.7632 3p -76.9257
2- 1s -9518.2111 2s -1151.7432 2p -997.3961 3s -122.7632 3p -76.9257
3- 1s -2396.4464 2s -202.5623 2p -147.3299
4- 1s -2396.4464 2s -202.5623 2p -147.3299
E-fermi : 2.3405 XC(G=0): -9.9657 alpha+bet : -8.2695
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -11.0704 2.00000
2 -9.7419 2.00000
3 -4.2865 2.00000
4 -4.2186 2.00000
5 -4.2166 2.00000
6 -4.2166 2.00000
7 -3.8524 2.00000
8 -3.8524 2.00000
9 -3.6939 2.00000
10 -3.6860 2.00000
11 -3.6054 2.00000
12 -3.4660 2.00000
13 -2.4600 2.00000
14 -0.0656 2.00000
15 -0.0656 2.00000
16 2.2626 2.00000
17 2.2761 2.00000
18 2.2761 2.00000
19 4.3586 0.00000
20 5.4531 0.00000
21 6.2492 0.00000
22 8.5539 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -10.7837 2.00000
2 -10.1271 2.00000
3 -4.2978 2.00000
4 -4.2597 2.00000
5 -4.1445 2.00000
6 -4.1445 2.00000
7 -3.9662 2.00000
8 -3.9662 2.00000
9 -3.7234 2.00000
10 -3.7093 2.00000
11 -3.6659 2.00000
12 -3.6255 2.00000
13 -1.3209 2.00000
14 0.4331 2.00000
15 0.4331 2.00000
16 0.6418 2.00000
17 1.5629 2.00000
18 1.5629 2.00000
19 5.9971 0.00000
20 6.1088 0.00000
21 6.6935 0.00000
22 7.4231 0.00000
k-point 3 : 0.0000 0.2500 0.0000
band No. band energies occupation
1 -10.7535 2.00000
2 -9.7657 2.00000
3 -4.2192 2.00000
4 -4.1663 2.00000
5 -4.1535 2.00000
6 -4.1515 2.00000
7 -3.9172 2.00000
8 -3.8022 2.00000
9 -3.7037 2.00000
10 -3.6807 2.00000
11 -3.6496 2.00000
12 -3.3180 2.00000
13 -2.5418 2.00000
14 -1.0268 2.00000
15 0.2131 2.00000
16 0.3720 2.00000
17 1.3477 2.00000
18 2.0645 2.00000
19 5.9965 0.00000
20 6.2451 0.00000
21 8.2249 0.00000
22 8.2534 0.00000
k-point 4 : 0.3333 0.2500 0.0000
band No. band energies occupation
1 -10.5239 2.00000
2 -10.0303 2.00000
3 -4.1659 2.00000
4 -4.1496 2.00000
5 -4.1296 2.00000
6 -4.1282 2.00000
7 -4.0111 2.00000
8 -3.9156 2.00000
9 -3.6976 2.00000
10 -3.6736 2.00000
11 -3.6399 2.00000
12 -3.6116 2.00000
13 -2.2068 2.00000
14 -1.0491 2.00000
15 0.1703 2.00000
16 0.7535 2.00000
17 1.5904 2.00000
18 1.6889 2.00000
19 5.8025 0.00000
20 6.5689 0.00000
21 8.2168 0.00000
22 8.9823 0.00000
k-point 5 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -10.1044 2.00000
2 -10.1044 2.00000
3 -4.0944 2.00000
4 -4.0944 2.00000
5 -4.0495 2.00000
6 -4.0495 2.00000
7 -3.9504 2.00000
8 -3.9504 2.00000
9 -3.7040 2.00000
10 -3.7040 2.00000
11 -3.6260 2.00000
12 -3.6260 2.00000
13 -1.8185 2.00000
14 -1.8185 2.00000
15 -0.4013 2.00000
16 -0.4013 2.00000
17 1.3244 2.00000
18 1.3244 2.00000
19 7.1006 0.00000
20 7.1006 0.00000
21 8.8541 0.00000
22 8.8541 0.00000
k-point 6 : 0.3333 0.5000 0.0000
band No. band energies occupation
1 -10.0819 2.00000
2 -10.0819 2.00000
3 -4.0985 2.00000
4 -4.0985 2.00000
5 -4.0845 2.00000
6 -4.0845 2.00000
7 -3.7499 2.00000
8 -3.7499 2.00000
9 -3.6661 2.00000
10 -3.6661 2.00000
11 -3.6070 2.00000
12 -3.6070 2.00000
13 -2.8791 2.00000
14 -2.8791 2.00000
15 0.9517 2.00000
16 0.9517 2.00000
17 1.3545 2.00000
18 1.3545 2.00000
19 5.9123 0.00000
20 5.9123 0.00000
21 8.8233 0.00000
22 8.8233 0.00000
k-point 7 : 0.0000 0.2500 0.2500
band No. band energies occupation
1 -10.4686 2.00000
2 -9.7327 2.00000
3 -4.2859 2.00000
4 -4.0936 2.00000
5 -4.0647 2.00000
6 -4.0618 2.00000
7 -3.9172 2.00000
8 -3.7592 2.00000
9 -3.7328 2.00000
10 -3.7298 2.00000
11 -3.6510 2.00000
12 -3.2562 2.00000
13 -2.5019 2.00000
14 -0.6638 2.00000
15 -0.5935 2.00000
16 -0.3637 2.00000
17 0.9506 2.00000
18 0.9585 2.00000
19 6.5849 0.00000
20 6.8213 0.00000
21 7.8356 0.00000
22 8.3872 0.00000
k-point 8 : 0.3333 0.2500 0.2500
band No. band energies occupation
1 -10.2885 2.00000
2 -9.9194 2.00000
3 -4.1522 2.00000
4 -4.0878 2.00000
5 -4.0856 2.00000
6 -4.0433 2.00000
7 -4.0144 2.00000
8 -3.7930 2.00000
9 -3.7114 2.00000
10 -3.6862 2.00000
11 -3.6439 2.00000
12 -3.5546 2.00000
13 -2.2344 2.00000
14 -1.2635 2.00000
15 -0.7860 2.00000
16 0.1708 2.00000
17 0.7790 2.00000
18 1.4069 2.00000
19 7.1238 0.00000
20 7.2194 0.00000
21 8.1335 0.00000
22 8.6788 0.00000
k-point 9 : 0.0000 0.5000 0.2500
band No. band energies occupation
1 -9.9293 2.00000
2 -9.9293 2.00000
3 -4.1949 2.00000
4 -4.1949 2.00000
5 -3.9716 2.00000
6 -3.9716 2.00000
7 -3.8939 2.00000
8 -3.8939 2.00000
9 -3.6409 2.00000
10 -3.6409 2.00000
11 -3.5855 2.00000
12 -3.5855 2.00000
13 -1.9367 2.00000
14 -1.9367 2.00000
15 -0.2389 2.00000
16 -0.2389 2.00000
17 0.2443 2.00000
18 0.2443 2.00000
19 6.6865 0.00000
20 6.6865 0.00000
21 7.2207 0.00000
22 7.2207 0.00000
k-point 10 : 0.3333 0.5000 0.2500
band No. band energies occupation
1 -9.9146 2.00000
2 -9.9146 2.00000
3 -4.1199 2.00000
4 -4.1199 2.00000
5 -3.9976 2.00000
6 -3.9976 2.00000
7 -3.8263 2.00000
8 -3.8263 2.00000
9 -3.6538 2.00000
10 -3.6538 2.00000
11 -3.4740 2.00000
12 -3.4740 2.00000
13 -2.5862 2.00000
14 -2.5862 2.00000
15 -0.2345 2.00000
16 -0.2345 2.00000
17 0.6652 2.00000
18 0.6652 2.00000
19 6.6421 0.00000
20 6.6421 0.00000
21 8.3727 0.00000
22 8.3727 0.00000
k-point 11 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -9.7368 2.00000
2 -9.7368 2.00000
3 -4.2817 2.00000
4 -4.2817 2.00000
5 -3.8552 2.00000
6 -3.8552 2.00000
7 -3.8511 2.00000
8 -3.8511 2.00000
9 -3.6101 2.00000
10 -3.6101 2.00000
11 -3.4612 2.00000
12 -3.4612 2.00000
13 -2.4390 2.00000
14 -2.4390 2.00000
15 -0.0837 2.00000
16 -0.0837 2.00000
17 -0.0806 2.00000
18 -0.0806 2.00000
19 5.4373 0.00000
20 5.4373 0.00000
21 6.2183 0.00000
22 6.2183 0.00000
k-point 12 : 0.3333 0.5000 0.5000
band No. band energies occupation
1 -9.7320 2.00000
2 -9.7320 2.00000
3 -4.1410 2.00000
4 -4.1410 2.00000
5 -3.9072 2.00000
6 -3.9072 2.00000
7 -3.8174 2.00000
8 -3.8174 2.00000
9 -3.6678 2.00000
10 -3.6678 2.00000
11 -3.3070 2.00000
12 -3.3070 2.00000
13 -2.4761 2.00000
14 -2.4761 2.00000
15 -0.5256 2.00000
16 -0.5256 2.00000
17 -0.4755 2.00000
18 -0.4755 2.00000
19 6.9329 0.00000
20 6.9329 0.00000
21 7.5845 0.00000
22 7.5845 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
-9.729 0.000 0.000 0.000 -0.000 -10.100 0.000 0.000
0.000 -9.728 0.000 0.000 -0.000 0.000 -10.099 0.000
0.000 0.000 -9.731 0.000 0.002 0.000 0.000 -10.102
0.000 0.000 0.000 -9.729 0.000 0.000 0.000 0.000
-0.000 -0.000 0.002 0.000 -9.733 -0.000 -0.000 0.002
-10.100 0.000 0.000 0.000 -0.000 -10.395 0.000 0.000
0.000 -10.099 0.000 0.000 -0.000 0.000 -10.394 0.000
0.000 0.000 -10.102 0.000 0.002 0.000 0.000 -10.397
0.000 0.000 0.000 -10.100 0.000 0.000 0.000 0.000
-0.000 -0.000 0.002 0.000 -10.104 -0.000 -0.000 0.002
0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000
-0.003 0.000 -0.000 -0.000 -0.000 -0.002 0.000 -0.000
-0.000 0.000 0.000 0.003 -0.000 -0.000 0.000 0.000
0.000 -0.000 0.002 0.000 0.001 0.000 -0.000 0.002
-0.003 0.000 -0.000 -0.000 -0.000 -0.002 0.000 -0.000
-0.000 0.000 0.000 0.003 -0.000 -0.000 0.000 0.000
0.000 -0.000 0.003 0.000 0.002 0.000 -0.000 0.002
total augmentation occupancy for first ion, spin component: 1
4.155 0.000 -0.000 0.000 -0.000 -2.178 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.731 0.000 0.000 0.111
0.000 2.557 0.000 -0.000 0.000 0.000 -0.590 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 3.727 0.000 0.682 -0.000 0.000 -1.754 0.000 -0.678 0.001 -0.001 -0.000 0.000 0.629 0.000
0.000 0.000 0.000 4.155 -0.000 0.000 0.000 0.000 -2.178 0.000 0.000 0.000 0.000 0.731 0.000 0.000
0.000 0.000 0.682 -0.000 2.939 -0.000 0.000 -0.678 -0.000 -0.971 -0.001 0.002 0.000 0.000 0.363 0.000
-2.178 0.000 0.000 -0.000 0.000 2.196 0.000 -0.000 0.000 0.000 -0.000 0.000 0.709 0.000 -0.000 -0.122
0.000 -0.590 0.000 0.000 0.000 -0.000 0.617 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -1.754 0.000 -0.678 0.000 0.000 1.775 0.000 0.674 -0.001 0.001 0.000 -0.000 -0.611 -0.000
0.000 0.000 0.000 -2.178 -0.000 -0.000 -0.000 0.000 2.196 0.000 0.000 0.000 0.000 -0.709 0.000 0.000
-0.000 -0.000 -0.678 -0.000 -0.971 -0.000 0.000 0.674 -0.000 0.996 0.002 -0.002 -0.000 0.000 -0.353 0.000
0.000 0.000 0.001 0.000 -0.001 -0.000 0.000 -0.001 0.000 0.002 2.650 -0.641 0.000 -0.000 0.000 0.000
-0.000 0.000 -0.001 0.000 0.002 0.000 0.000 0.001 0.000 -0.002 -0.641 0.182 -0.000 -0.000 -0.000 0.000
-0.731 0.000 -0.000 0.000 0.000 0.709 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.387 0.000 0.000 -0.067
0.000 -0.000 0.000 0.731 0.000 0.000 0.000 0.000 -0.709 0.000 -0.000 -0.000 0.000 0.387 -0.000 0.000
0.000 0.000 0.629 0.000 0.363 -0.000 -0.000 -0.611 0.000 -0.353 -0.000 0.000 0.000 -0.000 0.385 0.000
0.111 -0.000 0.000 0.000 0.000 -0.122 0.000 -0.000 0.000 0.000 0.000 0.000 -0.067 0.000 0.000 0.014
0.000 0.000 0.000 -0.111 -0.000 0.000 -0.000 0.000 0.122 0.000 0.000 0.000 0.000 -0.067 0.000 0.000
-0.000 0.000 -0.096 0.000 -0.055 -0.000 -0.000 0.106 0.000 0.061 0.000 0.000 0.000 0.000 -0.068 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
total charge
# of ion s p d tot
----------------------------------------
1 0.531 0.505 9.802 10.838
2 0.531 0.505 9.802 10.838
3 1.306 2.427 0.000 3.734
4 1.306 2.427 0.000 3.734
------------------------------------------------
tot 3.675 5.865 19.603 29.143
CHARGE: cpu time 0.0201: real time 0.0237
FORLOC: cpu time 0.0002: real time 0.0003
FORNL : cpu time 0.0882: real time 0.1057
STRESS: cpu time 0.2410: real time 0.2751
FORCOR: cpu time 0.0027: real time 0.0036
FORHAR: cpu time 0.0008: real time 0.0013
MIXING: cpu time 0.0008: real time 0.0011
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 147.08767 147.08767 147.08767
Ewald -841.05767 -843.78978 -843.78978 -0.00000 0.00000 -0.00000
Hartree 451.65115 450.35751 450.35750 -0.00000 -0.00000 -0.00000
E(xc) -184.37495 -184.37568 -184.37568 0.00000 0.00000 -0.00000
Local -0.28216 3.27281 3.27281 0.00000 -0.00000 -0.00000
n-local 78.38213 75.88403 81.00957 -0.58985 -0.00129 0.18368
augment 45.01575 44.78067 44.78067 0.00000 0.00000 -0.00000
Kinetic 303.62807 298.83695 309.63609 -0.54146 -0.82498 1.04697
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.04999 0.01652 0.01652 0.00000 0.00000 0.00000
in kB 1.04175 0.34427 0.34427 0.00000 0.00000 0.00000
external pressure = 0.58 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 76.88
direct lattice vectors reciprocal lattice vectors
5.367752144 0.000000000 0.000000000 0.186297723 0.000000000 0.000000000
0.000000000 3.784498749 0.000000000 0.000000000 0.264235786 0.000000000
0.000000000 0.000000000 3.784498749 0.000000000 0.000000000 0.264235786
length of vectors
5.367752144 3.784498749 3.784498749 0.186297723 0.264235786 0.264235786
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.224E-04 0.193E-15 -.207E-13 0.568E-13 -.519E-14 0.205E-14 0.347E-17 0.173E-17 0.000E+00 0.189E-12 -.346E-13 0.328E-13
0.224E-04 0.256E-11 0.253E-11 0.568E-13 0.187E-14 0.528E-14 0.347E-17 0.173E-17 0.000E+00 0.132E-13 -.127E-13 0.327E-13
0.112E-03 -.938E-14 0.728E-04 -.599E-13 0.304E-14 -.480E-14 0.000E+00 -.694E-17 -.104E-16 0.376E-13 -.259E-14 0.470E-14
0.112E-03 -.281E-14 0.728E-04 -.538E-13 0.283E-14 -.329E-14 0.000E+00 -.694E-17 0.347E-17 0.108E-12 0.457E-14 -.189E-14
-----------------------------------------------------------------------------------------------
0.269E-03 0.255E-11 0.146E-03 -.131E-16 0.254E-14 -.760E-15 0.694E-17 -.104E-16 -.694E-17 0.348E-12 -.453E-13 0.683E-13
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
2.68388 1.89225 1.89225 0.000000 0.000000 0.000000
1.34194 1.89225 0.00000 -0.000000 -0.000000 -0.000000
4.02581 0.00000 1.89225 -0.000000 -0.000000 -0.000000
-----------------------------------------------------------------------------------
total drift: 0.000269 0.000000 0.000146
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -15.15060963 eV
energy without entropy= -15.15060963 energy(sigma->0) = -15.15060963
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0056: real time 0.0064
--------------------------------------------------------------------------------------------------------
writing wavefunctions
LOOP+: cpu time 5.9451: real time 6.7491
4ORBIT: cpu time 0.0000: real time 0.0046
total charge
# of ion s p d tot
----------------------------------------
1 0.531 0.505 9.802 10.838
2 0.531 0.505 9.802 10.838
3 1.306 2.427 0.000 3.734
4 1.306 2.427 0.000 3.734
------------------------------------------------
tot 3.675 5.865 19.603 29.143
BZINTS: Fermi energy: 2.340473; 36.000000 electrons
Band energy:-121.053604; BLOECHL correction: 0.000000
total amount of memory used by VASP on root node 32173. kBytes
========================================================================
base : 30000. kBytes
nonlr-proj: 463. kBytes
fftplans : 244. kBytes
grid : 324. kBytes
one-center: 15. kBytes
wavefun : 1127. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 7.900
User time (sec): 6.682
System time (sec): 1.218
Elapsed time (sec): 9.306
Maximum memory used (kb): 28676096.
Average memory used (kb): 0.
Minor page faults: 6513
Major page faults: 905
Voluntary context switches: 3907
vasp.5.4.1 24Jun15 (build Sep 15 2015 10:29:54) complex
executed on IFC91_ompi date 2017.09.01 09:51:23
running on 8 total cores
distrk: each k-point on 8 cores, 1 groups
distr: one band on NCORES_PER_BAND= 4 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Zn 06Sep2000
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE Zn 06Sep2000
VRHFIN =Zn: d10 p2
LEXCH = PE
EATOM = 1748.8345 eV, 128.5357 Ry
TITEL = PAW_PBE Zn 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.000 partial core radius
POMASS = 65.390; ZVAL = 12.000 mass and valenz
RCORE = 2.300 outmost cutoff radius
RWIGS = 2.400; RWIGS = 1.270 wigner-seitz radius (au A)
ENMAX = 276.723; ENMIN = 207.542 eV
RCLOC = 1.828 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 575.892
DEXC = 0.000
RMAX = 2.347 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.324 radius for radial grids
RDEPT = 1.788 core radius for aug-charge
Atomic configuration
9 entries
n l j E occ.
1 0 0.50 -9524.6913 2.0000
2 0 0.50 -1158.1882 2.0000
2 1 1.50 -1003.8506 6.0000
3 0 0.50 -129.2194 2.0000
3 1 1.50 -83.3890 6.0000
3 2 2.50 -10.1410 10.0000
4 0 0.50 -5.9785 2.0000
4 1 0.50 -4.0817 0.0000
4 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -10.1410010 23 2.300
2 -11.5015836 23 2.300
0 -5.9785163 23 2.300
0 1.1858015 23 2.300
1 -2.7211652 23 2.300
1 13.2444212 23 2.300
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge