Stage_1/Si OUTCAR.out output for 45: Energy of formation TMOS (re-do job_930)
Status:
finished
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 2024.11.12 23:06:21
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 = Energy of formation TMOS (re-do job_930)
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 3
NELMIN = 2
EDIFF = 1.0e-07
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 800
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = -5
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE Si 05Jan2001
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 <---- |
| |
| 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 = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
POSCAR: Energy of formation TMOS (re-do job_930)
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 0.375 0.375 0.375- 2 2.35 2 2.35 2 2.35 2 2.35
2 0.625 0.625 0.625- 1 2.35 1 2.35 1 2.35 1 2.35
LATTYP: Found a face centered cubic cell.
ALAT = 5.4186300000
Lattice vectors:
A1 = ( 0.0000000000, 2.7093150000, 2.7093150000)
A2 = ( 2.7093150000, 0.0000000000, 2.7093150000)
A3 = ( 2.7093150000, 2.7093150000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 12 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry D_3d.
The point group associated with its full space group is O_h .
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
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 12 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry D_3d.
The point group associated with its full space group is O_h .
Subroutine INISYM returns: Found 48 space group operations
(whereof 12 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 39.7748
direct lattice vectors reciprocal lattice vectors
0.000000000 2.709315000 2.709315000 -0.184548493 0.184548493 0.184548493
2.709315000 0.000000000 2.709315000 0.184548493 -0.184548493 0.184548493
2.709315000 2.709315000 0.000000000 0.184548493 0.184548493 -0.184548493
length of vectors
3.831550018 3.831550018 3.831550018 0.319647366 0.319647366 0.319647366
position of ions in fractional coordinates (direct lattice)
0.375000000 0.375000000 0.375000000
0.625000000 0.625000000 0.625000000
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 11 11 11
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
-0.016777136 0.016777136 0.016777136 0.090909091 0.000000000 0.000000000
0.016777136 -0.016777136 0.016777136 0.000000000 0.090909091 0.000000000
0.016777136 0.016777136 -0.016777136 0.000000000 0.000000000 0.090909091
Length of vectors
0.029058851 0.029058851 0.029058851
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
TETIRR: Found 201 inequivalent tetrahedra from 7986
Subroutine IBZKPT returns following result:
===========================================
Found 56 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.090909 0.000000 0.000000 8.000000
0.181818 0.000000 0.000000 8.000000
0.272727 0.000000 0.000000 8.000000
0.363636 0.000000 0.000000 8.000000
0.454545 0.000000 0.000000 8.000000
0.090909 0.090909 0.000000 6.000000
0.181818 0.090909 0.000000 24.000000
0.272727 0.090909 0.000000 24.000000
0.363636 0.090909 0.000000 24.000000
0.454545 0.090909 0.000000 24.000000
-0.454545 0.090909 0.000000 24.000000
-0.363636 0.090909 0.000000 24.000000
-0.272727 0.090909 0.000000 24.000000
-0.181818 0.090909 0.000000 24.000000
-0.090909 0.090909 0.000000 12.000000
0.181818 0.181818 0.000000 6.000000
0.272727 0.181818 0.000000 24.000000
0.363636 0.181818 0.000000 24.000000
0.454545 0.181818 0.000000 24.000000
-0.454545 0.181818 0.000000 24.000000
-0.363636 0.181818 0.000000 24.000000
-0.272727 0.181818 0.000000 24.000000
-0.181818 0.181818 0.000000 12.000000
0.272727 0.272727 0.000000 6.000000
0.363636 0.272727 0.000000 24.000000
0.454545 0.272727 0.000000 24.000000
-0.454545 0.272727 0.000000 24.000000
-0.363636 0.272727 0.000000 24.000000
-0.272727 0.272727 0.000000 12.000000
0.363636 0.363636 0.000000 6.000000
0.454545 0.363636 0.000000 24.000000
-0.454545 0.363636 0.000000 24.000000
-0.363636 0.363636 0.000000 12.000000
0.454545 0.454545 0.000000 6.000000
-0.454545 0.454545 0.000000 12.000000
0.272727 0.181818 0.090909 24.000000
0.363636 0.181818 0.090909 48.000000
0.454545 0.181818 0.090909 48.000000
-0.454545 0.181818 0.090909 48.000000
0.363636 0.272727 0.090909 24.000000
0.454545 0.272727 0.090909 48.000000
-0.454545 0.272727 0.090909 48.000000
-0.363636 0.272727 0.090909 48.000000
-0.272727 0.272727 0.090909 48.000000
-0.181818 0.272727 0.090909 24.000000
0.454545 0.363636 0.090909 24.000000
-0.454545 0.363636 0.090909 48.000000
-0.363636 0.363636 0.090909 48.000000
-0.272727 0.363636 0.090909 24.000000
-0.454545 0.454545 0.090909 24.000000
-0.363636 0.454545 0.090909 24.000000
-0.454545 0.363636 0.181818 24.000000
-0.363636 0.363636 0.181818 48.000000
-0.363636 0.454545 0.181818 24.000000
-0.272727 0.454545 0.181818 24.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
-0.016777 0.016777 0.016777 8.000000
-0.033554 0.033554 0.033554 8.000000
-0.050331 0.050331 0.050331 8.000000
-0.067109 0.067109 0.067109 8.000000
-0.083886 0.083886 0.083886 8.000000
0.000000 0.000000 0.033554 6.000000
-0.016777 0.016777 0.050331 24.000000
-0.033554 0.033554 0.067109 24.000000
-0.050331 0.050331 0.083886 24.000000
-0.067109 0.067109 0.100663 24.000000
0.100663 -0.100663 -0.067109 24.000000
0.083886 -0.083886 -0.050331 24.000000
0.067109 -0.067109 -0.033554 24.000000
0.050331 -0.050331 -0.016777 24.000000
0.033554 -0.033554 0.000000 12.000000
0.000000 0.000000 0.067109 6.000000
-0.016777 0.016777 0.083886 24.000000
-0.033554 0.033554 0.100663 24.000000
-0.050331 0.050331 0.117440 24.000000
0.117440 -0.117440 -0.050331 24.000000
0.100663 -0.100663 -0.033554 24.000000
0.083886 -0.083886 -0.016777 24.000000
0.067109 -0.067109 0.000000 12.000000
0.000000 0.000000 0.100663 6.000000
-0.016777 0.016777 0.117440 24.000000
-0.033554 0.033554 0.134217 24.000000
0.134217 -0.134217 -0.033554 24.000000
0.117440 -0.117440 -0.016777 24.000000
0.100663 -0.100663 0.000000 12.000000
0.000000 0.000000 0.134217 6.000000
-0.016777 0.016777 0.150994 24.000000
0.150994 -0.150994 -0.016777 24.000000
0.134217 -0.134217 0.000000 12.000000
0.000000 0.000000 0.167771 6.000000
0.167771 -0.167771 0.000000 12.000000
0.000000 0.033554 0.067109 24.000000
-0.016777 0.050331 0.083886 48.000000
-0.033554 0.067109 0.100663 48.000000
0.134217 -0.100663 -0.067109 48.000000
-0.000000 0.033554 0.100663 24.000000
-0.016777 0.050331 0.117440 48.000000
0.150994 -0.117440 -0.050331 48.000000
0.134217 -0.100663 -0.033554 48.000000
0.117440 -0.083886 -0.016777 48.000000
0.100663 -0.067109 -0.000000 24.000000
0.000000 0.033554 0.134217 24.000000
0.167771 -0.134217 -0.033554 48.000000
0.150994 -0.117440 -0.016777 48.000000
0.134217 -0.100663 0.000000 24.000000
0.184548 -0.150994 -0.016777 24.000000
0.167771 -0.134217 -0.000000 24.000000
0.184548 -0.117440 -0.050331 24.000000
0.167771 -0.100663 -0.033554 48.000000
0.184548 -0.117440 -0.016777 24.000000
0.167771 -0.100663 0.000000 24.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 56 k-points in BZ NKDIM = 56 number of bands NBANDS= 8
number of dos NEDOS = 301 number of ions NIONS = 2
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 8000
max r-space proj IRMAX = 1604 max aug-charges IRDMAX= 6924
dimension x,y,z NGX = 20 NGY = 20 NGZ = 20
dimension x,y,z NGXF= 40 NGYF= 40 NGZF= 40
support grid NGXF= 40 NGYF= 40 NGZF= 40
ions per type = 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.68, 8.68 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 17.36, 17.36 a.u.
SYSTEM = Energy of formation TMOS (re-do job_930)
POSCAR = Energy of formation TMOS (re-do job_930)
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. 6.25 6.25 6.25*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 322.1 eV augmentation charge cutoff
NELM = 800; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-06 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
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 11 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= -0.335E-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 = 28.09
Ionic Valenz
ZVAL = 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11
virtual crystal weights
VCA = 1.00
NELECT = 8.0000 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 = 0.20 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.31E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.89 134.21
Fermi-wavevector in a.u.,A,eV,Ry = 0.959184 1.812595 12.517826 0.920034
Thomas-Fermi vector in A = 2.088358
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
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 : 400.00
volume of cell : 39.77
direct lattice vectors reciprocal lattice vectors
0.000000000 2.709315000 2.709315000 -0.184548493 0.184548493 0.184548493
2.709315000 0.000000000 2.709315000 0.184548493 -0.184548493 0.184548493
2.709315000 2.709315000 0.000000000 0.184548493 0.184548493 -0.184548493
length of vectors
3.831550018 3.831550018 3.831550018 0.319647366 0.319647366 0.319647366
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.001
-0.01677714 0.01677714 0.01677714 0.006
-0.03355427 0.03355427 0.03355427 0.006
-0.05033141 0.05033141 0.05033141 0.006
-0.06710854 0.06710854 0.06710854 0.006
-0.08388568 0.08388568 0.08388568 0.006
0.00000000 0.00000000 0.03355427 0.005
-0.01677714 0.01677714 0.05033141 0.018
-0.03355427 0.03355427 0.06710854 0.018
-0.05033141 0.05033141 0.08388568 0.018
-0.06710854 0.06710854 0.10066281 0.018
0.10066281 -0.10066281 -0.06710854 0.018
0.08388568 -0.08388568 -0.05033141 0.018
0.06710854 -0.06710854 -0.03355427 0.018
0.05033141 -0.05033141 -0.01677714 0.018
0.03355427 -0.03355427 0.00000000 0.009
0.00000000 0.00000000 0.06710854 0.005
-0.01677714 0.01677714 0.08388568 0.018
-0.03355427 0.03355427 0.10066281 0.018
-0.05033141 0.05033141 0.11743995 0.018
0.11743995 -0.11743995 -0.05033141 0.018
0.10066281 -0.10066281 -0.03355427 0.018
0.08388568 -0.08388568 -0.01677714 0.018
0.06710854 -0.06710854 0.00000000 0.009
0.00000000 0.00000000 0.10066281 0.005
-0.01677714 0.01677714 0.11743995 0.018
-0.03355427 0.03355427 0.13421709 0.018
0.13421709 -0.13421709 -0.03355427 0.018
0.11743995 -0.11743995 -0.01677714 0.018
0.10066281 -0.10066281 0.00000000 0.009
0.00000000 0.00000000 0.13421709 0.005
-0.01677714 0.01677714 0.15099422 0.018
0.15099422 -0.15099422 -0.01677714 0.018
0.13421709 -0.13421709 0.00000000 0.009
0.00000000 0.00000000 0.16777136 0.005
0.16777136 -0.16777136 0.00000000 0.009
0.00000000 0.03355427 0.06710854 0.018
-0.01677714 0.05033141 0.08388568 0.036
-0.03355427 0.06710854 0.10066281 0.036
0.13421709 -0.10066281 -0.06710854 0.036
-0.00000000 0.03355427 0.10066281 0.018
-0.01677714 0.05033141 0.11743995 0.036
0.15099422 -0.11743995 -0.05033141 0.036
0.13421709 -0.10066281 -0.03355427 0.036
0.11743995 -0.08388568 -0.01677714 0.036
0.10066281 -0.06710854 -0.00000000 0.018
0.00000000 0.03355427 0.13421709 0.018
0.16777136 -0.13421709 -0.03355427 0.036
0.15099422 -0.11743995 -0.01677714 0.036
0.13421709 -0.10066281 0.00000000 0.018
0.18454849 -0.15099422 -0.01677714 0.018
0.16777136 -0.13421709 -0.00000000 0.018
0.18454849 -0.11743995 -0.05033141 0.018
0.16777136 -0.10066281 -0.03355427 0.036
0.18454849 -0.11743995 -0.01677714 0.018
0.16777136 -0.10066281 0.00000000 0.018
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.001
0.09090909 0.00000000 0.00000000 0.006
0.18181818 0.00000000 0.00000000 0.006
0.27272727 0.00000000 0.00000000 0.006
0.36363636 0.00000000 0.00000000 0.006
0.45454545 0.00000000 0.00000000 0.006
0.09090909 0.09090909 0.00000000 0.005
0.18181818 0.09090909 0.00000000 0.018
0.27272727 0.09090909 0.00000000 0.018
0.36363636 0.09090909 0.00000000 0.018
0.45454545 0.09090909 0.00000000 0.018
-0.45454545 0.09090909 0.00000000 0.018
-0.36363636 0.09090909 0.00000000 0.018
-0.27272727 0.09090909 0.00000000 0.018
-0.18181818 0.09090909 0.00000000 0.018
-0.09090909 0.09090909 0.00000000 0.009
0.18181818 0.18181818 0.00000000 0.005
0.27272727 0.18181818 0.00000000 0.018
0.36363636 0.18181818 0.00000000 0.018
0.45454545 0.18181818 0.00000000 0.018
-0.45454545 0.18181818 0.00000000 0.018
-0.36363636 0.18181818 0.00000000 0.018
-0.27272727 0.18181818 0.00000000 0.018
-0.18181818 0.18181818 0.00000000 0.009
0.27272727 0.27272727 0.00000000 0.005
0.36363636 0.27272727 0.00000000 0.018
0.45454545 0.27272727 0.00000000 0.018
-0.45454545 0.27272727 0.00000000 0.018
-0.36363636 0.27272727 0.00000000 0.018
-0.27272727 0.27272727 0.00000000 0.009
0.36363636 0.36363636 0.00000000 0.005
0.45454545 0.36363636 0.00000000 0.018
-0.45454545 0.36363636 0.00000000 0.018
-0.36363636 0.36363636 0.00000000 0.009
0.45454545 0.45454545 0.00000000 0.005
-0.45454545 0.45454545 0.00000000 0.009
0.27272727 0.18181818 0.09090909 0.018
0.36363636 0.18181818 0.09090909 0.036
0.45454545 0.18181818 0.09090909 0.036
-0.45454545 0.18181818 0.09090909 0.036
0.36363636 0.27272727 0.09090909 0.018
0.45454545 0.27272727 0.09090909 0.036
-0.45454545 0.27272727 0.09090909 0.036
-0.36363636 0.27272727 0.09090909 0.036
-0.27272727 0.27272727 0.09090909 0.036
-0.18181818 0.27272727 0.09090909 0.018
0.45454545 0.36363636 0.09090909 0.018
-0.45454545 0.36363636 0.09090909 0.036
-0.36363636 0.36363636 0.09090909 0.036
-0.27272727 0.36363636 0.09090909 0.018
-0.45454545 0.45454545 0.09090909 0.018
-0.36363636 0.45454545 0.09090909 0.018
-0.45454545 0.36363636 0.18181818 0.018
-0.36363636 0.36363636 0.18181818 0.036
-0.36363636 0.45454545 0.18181818 0.018
-0.27272727 0.45454545 0.18181818 0.018
position of ions in fractional coordinates (direct lattice)
0.37500000 0.37500000 0.37500000
0.62500000 0.62500000 0.62500000
position of ions in cartesian coordinates (Angst):
2.03198625 2.03198625 2.03198625
3.38664375 3.38664375 3.38664375
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 725
k-point 2 : 0.0909 0.0000 0.0000 plane waves: 728
k-point 3 : 0.1818 0.0000 0.0000 plane waves: 718
k-point 4 : 0.2727 0.0000 0.0000 plane waves: 727
k-point 5 : 0.3636 0.0000 0.0000 plane waves: 736
k-point 6 : 0.4545 0.0000 0.0000 plane waves: 724
k-point 7 : 0.0909 0.0909 0.0000 plane waves: 721
k-point 8 : 0.1818 0.0909 0.0000 plane waves: 718
k-point 9 : 0.2727 0.0909 0.0000 plane waves: 721
k-point 10 : 0.3636 0.0909 0.0000 plane waves: 723
k-point 11 : 0.4545 0.0909 0.0000 plane waves: 724
k-point 12 : -0.4545 0.0909 0.0000 plane waves: 725
k-point 13 : -0.3636 0.0909 0.0000 plane waves: 730
k-point 14 : -0.2727 0.0909 0.0000 plane waves: 729
k-point 15 : -0.1818 0.0909 0.0000 plane waves: 728
k-point 16 : -0.0909 0.0909 0.0000 plane waves: 719
k-point 17 : 0.1818 0.1818 0.0000 plane waves: 717
k-point 18 : 0.2727 0.1818 0.0000 plane waves: 721
k-point 19 : 0.3636 0.1818 0.0000 plane waves: 722
k-point 20 : 0.4545 0.1818 0.0000 plane waves: 722
k-point 21 : -0.4545 0.1818 0.0000 plane waves: 724
k-point 22 : -0.3636 0.1818 0.0000 plane waves: 718
k-point 23 : -0.2727 0.1818 0.0000 plane waves: 725
k-point 24 : -0.1818 0.1818 0.0000 plane waves: 728
k-point 25 : 0.2727 0.2727 0.0000 plane waves: 721
k-point 26 : 0.3636 0.2727 0.0000 plane waves: 718
k-point 27 : 0.4545 0.2727 0.0000 plane waves: 724
k-point 28 : -0.4545 0.2727 0.0000 plane waves: 717
k-point 29 : -0.3636 0.2727 0.0000 plane waves: 718
k-point 30 : -0.2727 0.2727 0.0000 plane waves: 724
k-point 31 : 0.3636 0.3636 0.0000 plane waves: 717
k-point 32 : 0.4545 0.3636 0.0000 plane waves: 726
k-point 33 : -0.4545 0.3636 0.0000 plane waves: 721
k-point 34 : -0.3636 0.3636 0.0000 plane waves: 720
k-point 35 : 0.4545 0.4545 0.0000 plane waves: 732
k-point 36 : -0.4545 0.4545 0.0000 plane waves: 720
k-point 37 : 0.2727 0.1818 0.0909 plane waves: 717
k-point 38 : 0.3636 0.1818 0.0909 plane waves: 720
k-point 39 : 0.4545 0.1818 0.0909 plane waves: 723
k-point 40 : -0.4545 0.1818 0.0909 plane waves: 727
k-point 41 : 0.3636 0.2727 0.0909 plane waves: 721
k-point 42 : 0.4545 0.2727 0.0909 plane waves: 721
k-point 43 : -0.4545 0.2727 0.0909 plane waves: 721
k-point 44 : -0.3636 0.2727 0.0909 plane waves: 721
k-point 45 : -0.2727 0.2727 0.0909 plane waves: 716
k-point 46 : -0.1818 0.2727 0.0909 plane waves: 726
k-point 47 : 0.4545 0.3636 0.0909 plane waves: 721
k-point 48 : -0.4545 0.3636 0.0909 plane waves: 725
k-point 49 : -0.3636 0.3636 0.0909 plane waves: 717
k-point 50 : -0.2727 0.3636 0.0909 plane waves: 723
k-point 51 : -0.4545 0.4545 0.0909 plane waves: 722
k-point 52 : -0.3636 0.4545 0.0909 plane waves: 724
k-point 53 : -0.4545 0.3636 0.1818 plane waves: 725
k-point 54 : -0.3636 0.3636 0.1818 plane waves: 725
k-point 55 : -0.3636 0.4545 0.1818 plane waves: 724
k-point 56 : -0.2727 0.4545 0.1818 plane waves: 721
maximum and minimum number of plane-waves per node : 736 716
maximum number of plane-waves: 736
maximum index in each direction:
IXMAX= 6 IYMAX= 6 IZMAX= 6
IXMIN= -6 IYMIN= -6 IZMIN= -6
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 28 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
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 33325. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 257. kBytes
fftplans : 595. kBytes
grid : 1120. kBytes
one-center: 6. kBytes
wavefun : 1347. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 13 NGY = 13 NGZ = 13
(NGX = 40 NGY = 40 NGZ = 40)
gives a total of 2197 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 8.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1464
Maximum index for augmentation-charges 1649 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.519
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
BZINTS: Fermi energy: 9.588094; 8.000000 electrons
Band energy: 0.189430E+02; BLOECHL correction: -0.174014
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.5119330E+01 (-0.2946871E+03)
number of electron 8.0000000 magnetization
augmentation part 8.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.38536887
Ewald energy TEWEN = -229.04312351
-Hartree energ DENC = -10.90691424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -18.57707932
PAW double counting = 176.24759923 -141.06103558
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = 18.94302206
atomic energy EATOM = 206.13149246
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.11932996 eV
energy without entropy = 5.11932996 energy(sigma->0) = 5.11932996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
BZINTS: Fermi energy: 5.437829; 8.000000 electrons
Band energy: 0.299226E+01; BLOECHL correction: 0.000000
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1595076E+02 (-0.1564427E+02)
number of electron 8.0000000 magnetization
augmentation part 8.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.38536887
Ewald energy TEWEN = -229.04312351
-Hartree energ DENC = -10.90691424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -18.57707932
PAW double counting = 176.24759923 -141.06103558
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = 2.99225876
atomic energy EATOM = 206.13149246
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.83143334 eV
energy without entropy = -10.83143334 energy(sigma->0) = -10.83143334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
BZINTS: Fermi energy: 5.328536; 8.000000 electrons
Band energy: 0.279990E+01; BLOECHL correction: -0.000000
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.1923613E+00 (-0.1923613E+00)
number of electron 8.0000000 magnetization
augmentation part 8.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.38536887
Ewald energy TEWEN = -229.04312351
-Hartree energ DENC = -10.90691424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -18.57707932
PAW double counting = 176.24759923 -141.06103558
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = 2.79989751
atomic energy EATOM = 206.13149246
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.02379460 eV
energy without entropy = -11.02379460 energy(sigma->0) = -11.02379460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
BZINTS: Fermi energy: 5.328143; 8.000000 electrons
Band energy: 0.279916E+01; BLOECHL correction: -0.000000
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.7369300E-03 (-0.7369300E-03)
number of electron 8.0000000 magnetization
augmentation part 8.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.38536887
Ewald energy TEWEN = -229.04312351
-Hartree energ DENC = -10.90691424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -18.57707932
PAW double counting = 176.24759923 -141.06103558
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = 2.79916058
atomic energy EATOM = 206.13149246
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.02453153 eV
energy without entropy = -11.02453153 energy(sigma->0) = -11.02453153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
BZINTS: Fermi energy: 5.328229; 8.000000 electrons
Band energy: 0.279916E+01; BLOECHL correction: -0.000000
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.4545192E-06 (-0.4552718E-06)
number of electron 8.0000005 magnetization
augmentation part -0.4712014 magnetization
Broyden mixing:
rms(total) = 0.49221E+00 rms(broyden)= 0.49221E+00
rms(prec ) = 0.96120E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.38536887
Ewald energy TEWEN = -229.04312351
-Hartree energ DENC = -10.90691424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -18.57707932
PAW double counting = 176.24759923 -141.06103558
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = 2.79916012
atomic energy EATOM = 206.13149246
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.02453198 eV
energy without entropy = -11.02453198 energy(sigma->0) = -11.02453198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
BZINTS: Fermi energy: 5.560185; 8.000000 electrons
Band energy: 0.430899E+01; BLOECHL correction: 0.000000
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.1275067E+00 (-0.8487686E-02)
number of electron 8.0000005 magnetization
augmentation part -0.4652348 magnetization
Broyden mixing:
rms(total) = 0.30146E+00 rms(broyden)= 0.30146E+00
rms(prec ) = 0.57072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5700
2.5700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.38536887
Ewald energy TEWEN = -229.04312351
-Hartree energ DENC = -12.41460916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -18.33833436
PAW double counting = 382.60466743 -347.53148148
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = 4.30899447
atomic energy EATOM = 206.13149246
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.89702528 eV
energy without entropy = -10.89702528 energy(sigma->0) = -10.89702528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
BZINTS: Fermi energy: 5.905487; 8.000000 electrons
Band energy: 0.656912E+01; BLOECHL correction: -0.000000
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.5775457E-01 (-0.1592878E-01)
number of electron 8.0000005 magnetization
augmentation part -0.4579858 magnetization
Broyden mixing:
rms(total) = 0.19775E-01 rms(broyden)= 0.19775E-01
rms(prec ) = 0.42570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0748
1.7699 2.3797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.38536887
Ewald energy TEWEN = -229.04312351
-Hartree energ DENC = -14.86687531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.94158131
PAW double counting = 877.59688531 -842.67055360
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = 6.56911639
atomic energy EATOM = 206.13149246
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.83927072 eV
energy without entropy = -10.83927072 energy(sigma->0) = -10.83927072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
BZINTS: Fermi energy: 5.888648; 8.000000 electrons
Band energy: 0.646647E+01; BLOECHL correction: 0.000000
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1050835E-02 (-0.4014041E-03)
number of electron 8.0000005 magnetization
augmentation part -0.4589769 magnetization
Broyden mixing:
rms(total) = 0.74378E-02 rms(broyden)= 0.74378E-02
rms(prec ) = 0.13187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2601
2.8469 1.9666 1.9666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.38536887
Ewald energy TEWEN = -229.04312351
-Hartree energ DENC = -14.79287721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.94129487
PAW double counting = 890.60097853 -855.64733763
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = 6.46647182
atomic energy EATOM = 206.13149246
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.84032155 eV
energy without entropy = -10.84032155 energy(sigma->0) = -10.84032155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
BZINTS: Fermi energy: 5.892971; 8.000000 electrons
Band energy: 0.649843E+01; BLOECHL correction: 0.000000
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.1880767E-03 (-0.1875778E-04)
number of electron 8.0000005 magnetization
augmentation part -0.4590922 magnetization
Broyden mixing:
rms(total) = 0.58162E-02 rms(broyden)= 0.58162E-02
rms(prec ) = 0.67054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1133
0.9360 2.5707 2.5707 2.3757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.38536887
Ewald energy TEWEN = -229.04312351
-Hartree energ DENC = -14.83562862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.93285339
PAW double counting = 893.28023462 -858.32443329
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = 6.49843324
atomic energy EATOM = 206.13149246
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.84050963 eV
energy without entropy = -10.84050963 energy(sigma->0) = -10.84050963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
BZINTS: Fermi energy: 5.894105; 8.000000 electrons
Band energy: 0.650515E+01; BLOECHL correction: 0.000000
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.2623454E-04 (-0.3199775E-05)
number of electron 8.0000005 magnetization
augmentation part -0.4590738 magnetization
Broyden mixing:
rms(total) = 0.11068E-02 rms(broyden)= 0.11068E-02
rms(prec ) = 0.11781E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9060
2.8875 2.4296 2.0721 1.0705 1.0705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.38536887
Ewald energy TEWEN = -229.04312351
-Hartree energ DENC = -14.84294161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.93255308
PAW double counting = 881.14004350 -846.18396904
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = 6.50514656
atomic energy EATOM = 206.13149246
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.84053586 eV
energy without entropy = -10.84053586 energy(sigma->0) = -10.84053586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
BZINTS: Fermi energy: 5.893202; 8.000000 electrons
Band energy: 0.650340E+01; BLOECHL correction: -0.000000
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.3811773E-06 (-0.5368644E-07)
number of electron 8.0000005 magnetization
augmentation part -0.4590915 magnetization
Broyden mixing:
rms(total) = 0.23153E-03 rms(broyden)= 0.23153E-03
rms(prec ) = 0.43941E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1483
3.1968 3.0319 2.5077 2.2338 0.9841 0.9355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.38536887
Ewald energy TEWEN = -229.04312351
-Hartree energ DENC = -14.84162179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.93257153
PAW double counting = 882.83377036 -847.87724906
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = 6.50339873
atomic energy EATOM = 206.13149246
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.84053548 eV
energy without entropy = -10.84053548 energy(sigma->0) = -10.84053548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
BZINTS: Fermi energy: 5.893594; 8.000000 electrons
Band energy: 0.650494E+01; BLOECHL correction: -0.000000
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.3049403E-06 (-0.5641428E-07)
number of electron 8.0000005 magnetization
augmentation part -0.4590809 magnetization
Broyden mixing:
rms(total) = 0.11298E-03 rms(broyden)= 0.11298E-03
rms(prec ) = 0.11755E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9096
3.2321 2.6885 2.4860 2.2327 0.9846 0.9846 0.7589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.38536887
Ewald energy TEWEN = -229.04312351
-Hartree energ DENC = -14.84315717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.93257795
PAW double counting = 882.74334761 -847.78682483
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = 6.50493875
atomic energy EATOM = 206.13149246
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.84053579 eV
energy without entropy = -10.84053579 energy(sigma->0) = -10.84053579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
BZINTS: Fermi energy: 5.893440; 8.000000 electrons
Band energy: 0.650490E+01; BLOECHL correction: -0.000000
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1299293E-07 (-0.2153482E-09)
number of electron 8.0000005 magnetization
augmentation part -0.4590809 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.38536887
Ewald energy TEWEN = -229.04312351
-Hartree energ DENC = -14.84310882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.93257641
PAW double counting = 882.57124865 -847.61473266
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = 6.50489563
atomic energy EATOM = 206.13149246
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.84053580 eV
energy without entropy = -10.84053580 energy(sigma->0) = -10.84053580
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892
(the norm of the test charge is 1.0000)
1 -83.1728 2 -83.1728
E-fermi : 5.8934 XC(G=0): -9.4353 alpha+bet :-12.0601
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -6.1102 2.00000
2 5.8937 2.00000
3 5.8937 2.00000
4 5.8937 2.00000
5 8.4623 0.00000
6 8.4623 0.00000
7 8.4623 0.00000
8 9.3452 0.00000
k-point 2 : 0.0909 0.0000 0.0000
band No. band energies occupation
1 -6.0013 2.00000
2 4.9077 2.00000
3 5.7249 2.00000
4 5.7249 2.00000
5 8.5059 0.00000
6 8.7110 0.00000
7 8.7110 0.00000
8 10.1088 0.00000
k-point 3 : 0.1818 0.0000 0.0000
band No. band energies occupation
1 -5.6787 2.00000
2 3.2228 2.00000
3 5.3820 2.00000
4 5.3820 2.00000
5 8.2112 0.00000
6 9.1871 0.00000
7 9.1871 0.00000
8 11.6841 0.00000
k-point 4 : 0.2727 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 3.38537 3.38537 3.38537
Ewald -76.34774 -76.34774 -76.34774 0.00000 0.00000 0.00000
Hartree 4.94768 4.94768 4.94768 0.00000 0.00000 0.00000
E(xc) -25.40606 -25.40606 -25.40606 -0.00000 -0.00000 -0.00000
Local -29.13683 -29.13683 -29.13683 0.00002 0.00002 0.00002
n-local 79.00629 80.40216 74.63620 2.24188 -1.32090 0.56012
augment -11.65745 -11.65745 -11.65745 -0.00002 -0.00002 -0.00002
Kinetic 59.06201 56.23868 55.34967 3.57382 -0.62836 1.03836
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.6833152 0.6833152 0.6833152 0.0000000 -0.0000000 0.0000000
in kB 27.5247347 27.5247347 27.5247347 0.0000000 -0.0000000 0.0000000
external PRESSURE = 27.5247347 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 39.77
direct lattice vectors reciprocal lattice vectors
0.000000000 2.709315000 2.709315000 -0.184548493 0.184548493 0.184548493
2.709315000 0.000000000 2.709315000 0.184548493 -0.184548493 0.184548493
2.709315000 2.709315000 0.000000000 0.184548493 0.184548493 -0.184548493
length of vectors
3.831550018 3.831550018 3.831550018 0.319647366 0.319647366 0.319647366
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.761E-06 0.761E-06 0.769E-06 -.636E-15 0.118E-14 -.666E-15 0.118E-15 0.763E-16 0.114E-15 0.133E-09 0.133E-09 0.133E-09
-.761E-06 -.761E-06 -.769E-06 0.919E-15 -.893E-15 -.385E-16 -.173E-16 -.125E-15 -.108E-15 -.133E-09 -.133E-09 -.133E-09
-----------------------------------------------------------------------------------------------
0.281E-13 0.594E-14 0.296E-13 0.283E-15 0.287E-15 -.705E-15 0.101E-15 -.486E-16 0.694E-17 0.310E-15 -.110E-14 -.446E-15
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.03199 2.03199 2.03199 -0.000000 0.000000 0.000000
3.38664 3.38664 3.38664 0.000000 -0.000000 -0.000000
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -10.8405357994 eV
energy without entropy= -10.8405357994 energy(sigma->0) = -10.84053580
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
BZINTS: Fermi energy: 5.285235; 8.000000 electrons
Band energy: 0.293600E+01; BLOECHL correction: -0.000000
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.1695344E-01 (-0.5133758E-01)
number of electron 7.9999997 magnetization
augmentation part -0.4623550 magnetization
free energy = -0.108574892244E+02 energy without entropy= -0.108574892244E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
BZINTS: Fermi energy: 5.338458; 8.000000 electrons
Band energy: 0.327796E+01; BLOECHL correction: 0.000000
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.8691391E-02 (-0.7359739E-03)
number of electron 7.9999997 magnetization
augmentation part -0.4609718 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5401
2.5401
free energy = -0.108487978339E+02 energy without entropy= -0.108487978339E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
BZINTS: Fermi energy: 5.407522; 8.000000 electrons
Band energy: 0.372973E+01; BLOECHL correction: -0.000000
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.4570979E-02 (-0.9551886E-03)
number of electron 7.9999997 magnetization
augmentation part -0.4580713 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3809
2.2690 0.4928
free energy = -0.108442268548E+02 energy without entropy= -0.108442268548E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
BZINTS: Fermi energy: 5.406260; 8.000000 electrons
Band energy: 0.371988E+01; BLOECHL correction: 0.000000
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.3277707E-05 (-0.9869756E-05)
number of electron 7.9999997 magnetization
augmentation part -0.4580776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9410
2.6498 1.5272 1.6461
free energy = -0.108442301325E+02 energy without entropy= -0.108442301325E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
BZINTS: Fermi energy: 5.405644; 8.000000 electrons
Band energy: 0.371596E+01; BLOECHL correction: 0.000000
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.1593670E-04 (-0.2521225E-05)
number of electron 7.9999997 magnetization
augmentation part -0.4580405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7389
2.6903 2.2450 1.0102 1.0102
free energy = -0.108442141958E+02 energy without entropy= -0.108442141958E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
BZINTS: Fermi energy: 5.405601; 8.000000 electrons
Band energy: 0.371549E+01; BLOECHL correction: 0.000000
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.4277108E-06 (-0.2995893E-07)
number of electron 7.9999997 magnetization
augmentation part -0.4580464 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8522
2.5609 2.1995 2.1995 1.3357 0.9653
free energy = -0.108442146235E+02 energy without entropy= -0.108442146235E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
BZINTS: Fermi energy: 5.405831; 8.000000 electrons
Band energy: 0.371709E+01; BLOECHL correction: 0.000000
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.3651787E-06 (-0.3986995E-07)
number of electron 7.9999997 magnetization
augmentation part -0.4580386 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8539
3.1355 2.6829 2.1742 0.9371 1.0970 1.0970
free energy = -0.108442149887E+02 energy without entropy= -0.108442149887E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
BZINTS: Fermi energy: 5.405805; 8.000000 electrons
Band energy: 0.371690E+01; BLOECHL correction: 0.000000
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.1830904E-07 (-0.1419221E-08)
number of electron 7.9999997 magnetization
augmentation part -0.4580386 magnetization
free energy = -0.108442149704E+02 energy without entropy= -0.108442149704E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892
(the norm of the test charge is 1.0000)
1 -83.7175 2 -83.7175
E-fermi : 5.4058 XC(G=0): -9.2440 alpha+bet :-11.4829
k-point 1 : 0.0000 0.0000 0.0000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
18.461 25.757 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 3.22334 3.22334 3.22334
Ewald -75.10975 -75.10975 -75.10975 -0.00000 -0.00000 -0.00000
Hartree 5.14317 5.14317 5.14317 0.00000 0.00000 0.00000
E(xc) -25.12399 -25.12399 -25.12399 -0.00000 -0.00000 -0.00000
Local -29.82515 -29.82515 -29.82515 0.00002 0.00002 0.00002
n-local 78.04423 79.42813 73.71850 2.13910 -1.24558 0.51759
augment -11.64798 -11.64798 -11.64798 -0.00002 -0.00002 -0.00002
Kinetic 57.92438 55.50710 53.87070 3.57135 -0.71283 1.03165
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.5093435 -0.5093435 -0.5093435 0.0000000 0.0000000 0.0000000
in kB -19.5349909 -19.5349909 -19.5349909 0.0000000 0.0000000 0.0000000
external PRESSURE = -19.5349909 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 41.77
direct lattice vectors reciprocal lattice vectors
0.000000000 2.753971199 2.753971199 -0.181556002 0.181556002 0.181556002
2.753971199 -0.000000000 2.753971199 0.181556002 -0.181556002 0.181556002
2.753971199 2.753971199 -0.000000000 0.181556002 0.181556002 -0.181556002
length of vectors
3.894703421 3.894703421 3.894703421 0.314464220 0.314464220 0.314464220
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.904E-06 0.904E-06 0.962E-06 0.746E-14 0.280E-14 0.309E-14 0.278E-16 -.114E-15 -.937E-16 0.249E-09 0.249E-09 0.249E-09
-.904E-06 -.904E-06 -.962E-06 -.747E-14 -.269E-14 -.330E-14 0.000E+00 0.694E-17 0.694E-16 -.249E-09 -.249E-09 -.249E-09
-----------------------------------------------------------------------------------------------
0.330E-13 0.788E-14 0.302E-13 -.128E-16 0.104E-15 -.212E-15 0.278E-16 -.108E-15 -.243E-16 -.977E-15 0.602E-15 0.119E-14
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.06548 2.06548 2.06548 0.000000 -0.000000 -0.000000
3.44246 3.44246 3.44246 -0.000000 0.000000 0.000000
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -10.8442149704 eV
energy without entropy= -10.8442149704 energy(sigma->0) = -10.84421497
d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy = 0.3679171E-02-0.368E-02
d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald =-0.3713981E+01 0.371E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: -0.003679 1 .order -0.004301 -0.033788 0.025186
(g-gl).g = 0.338E-01 g.g = 0.338E-01 gl.gl = 0.000E+00
g(Force) = 0.344E-44 g(Stress)= 0.338E-01 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.55732 (harmonic = 0.57293) maximal distance =0.00000000
next E = -10.849844 (d E = -0.00931)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
BZINTS: Fermi energy: 5.671316; 8.000000 electrons
Band energy: 0.527440E+01; BLOECHL correction: 0.000000
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.8151345E-02 (-0.1027086E-01)
number of electron 8.0000001 magnetization
augmentation part -0.4564757 magnetization
free energy = -0.108523663341E+02 energy without entropy= -0.108523663341E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
BZINTS: Fermi energy: 5.647854; 8.000000 electrons
Band energy: 0.512238E+01; BLOECHL correction: 0.000000
eigenvalue-minimisations : 1232
total energy-change (2. order) : 0.1705637E-02 (-0.1447725E-03)
number of electron 8.0000001 magnetization
augmentation part -0.4571083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5013
2.5013
free energy = -0.108506606976E+02 energy without entropy= -0.108506606976E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
BZINTS: Fermi energy: 5.616695; 8.000000 electrons
Band energy: 0.492450E+01; BLOECHL correction: -0.000000
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.8801532E-03 (-0.1874395E-03)
number of electron 8.0000001 magnetization
augmentation part -0.4583897 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3531
2.2654 0.4407
free energy = -0.108497805444E+02 energy without entropy= -0.108497805444E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
BZINTS: Fermi energy: 5.617851; 8.000000 electrons
Band energy: 0.492854E+01; BLOECHL correction: 0.000000
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.2058337E-05 (-0.1895248E-05)
number of electron 8.0000001 magnetization
augmentation part -0.4583868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9488
2.6416 1.6024 1.6024
free energy = -0.108497826027E+02 energy without entropy= -0.108497826027E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
BZINTS: Fermi energy: 5.618184; 8.000000 electrons
Band energy: 0.493083E+01; BLOECHL correction: 0.000000
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.3277062E-05 (-0.4810735E-06)
number of electron 8.0000001 magnetization
augmentation part -0.4584036 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7350
2.6766 2.2380 1.0127 1.0127
free energy = -0.108497858798E+02 energy without entropy= -0.108497858798E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
BZINTS: Fermi energy: 5.618193; 8.000000 electrons
Band energy: 0.493097E+01; BLOECHL correction: 0.000000
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.1332816E-06 (-0.5562548E-08)
number of electron 8.0000001 magnetization
augmentation part -0.4584011 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8385
2.5810 2.1668 2.0423 1.4321 0.9703
free energy = -0.108497857465E+02 energy without entropy= -0.108497857465E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
BZINTS: Fermi energy: 5.618091; 8.000000 electrons
Band energy: 0.493027E+01; BLOECHL correction: 0.000000
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.6983885E-07 (-0.7372805E-08)
number of electron 8.0000001 magnetization
augmentation part -0.4584011 magnetization
free energy = -0.108497858163E+02 energy without entropy= -0.108497858163E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892
(the norm of the test charge is 1.0000)
1 -83.4797 2 -83.4797
E-fermi : 5.6181 XC(G=0): -9.3280 alpha+bet :-11.7338
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -6.1985 2.00000
2 5.6179 2.00000
3 5.6179 2.00000
4 5.6179 2.00000
5 8.1751 0.00000
6 8.1751 0.00000
7 8.1751 0.00000
8 8.7541 0.00000
k-point 2 : 0.0909 0.0000 0.0000
band No. band energies occupation
1 -6.0921 2.00000
2 4.6329 2.00000
3 5.4539 2.00000
4 5.4539 2.00000
5 8.1657 0.00000
6 8.4168 0.00000
7 8.4168 0.00000
8 9.5754 0.00000
k-point 3 : 0.1818 0.0000 0.0000
band No. band energies occupation
1 -5.7772 2.00000
2 2.9725 2.00000
3 5.1190 2.00000
4 5.1190 2.00000
5 7.8444 0.00000
6 8.8842 0.00000
7 8.8842 0.00000
8 11.1716 0.00000
k-point 4 : 0.2727 0.0000 0.0000
band No. band energies occupation
1 -5.2705 2.00000
2 1.3355 2.00000
3 4.7998 2.00000
4 4.7998 2.00000
5 7.4974 0.00000
6 9.1371 0.00000
7 9.1371 0.00000
8 12.7388 0.00000
k-point 5 : 0.3636 0.0000 0.0000
band No. band energies occupation
1 -4.6232 2.00000
2 -0.0974 2.00000
3 4.5708 2.00000
4 4.5708 2.00000
5 7.2380 0.00000
6 9.0865 0.00000
7 9.0865 0.00000
8 13.4622 0.00000
k-point 6 : 0.4545 0.0000 0.0000
band No. band energies occupation
1 -4.0277 2.00000
2 -1.0930 2.00000
3 4.4539 2.00000
4 4.4539 2.00000
5 7.1029 0.00000
6 8.9842 0.00000
7 8.9842 0.00000
8 13.3456 0.00000
k-point 7 : 0.0909 0.0909 0.0000
band No. band energies occupation
1 -6.0565 2.00000
2 4.7991 2.00000
3 5.1354 2.00000
4 5.1354 2.00000
5 7.8607 0.00000
6 8.8323 0.00000
7 8.8323 0.00000
8 9.5037 0.00000
k-point 8 : 0.1818 0.0909 0.0000
band No. band energies occupation
1 -5.8103 2.00000
2 3.4589 2.00000
3 4.7454 2.00000
4 4.9187 2.00000
5 7.8936 0.00000
6 8.8589 0.00000
7 9.4165 0.00000
8 10.4868 0.00000
k-point 9 : 0.2727 0.0909 0.0000
band No. band energies occupation
1 -5.3650 2.00000
2 1.8606 2.00000
3 4.4306 2.00000
4 4.5501 2.00000
5 7.9990 0.00000
6 8.8659 0.00000
7 9.7687 0.00000
8 10.9473 0.00000
k-point 10 : 0.3636 0.0909 0.0000
band No. band energies occupation
1 -4.7547 2.00000
2 0.3756 2.00000
3 4.1732 2.00000
4 4.2456 2.00000
5 7.8350 0.00000
6 8.9210 0.00000
7 9.7098 0.00000
8 11.7125 0.00000
k-point 11 : 0.4545 0.0909 0.0000
band No. band energies occupation
1 -4.0999 2.00000
2 -0.7957 2.00000
3 3.8795 2.00000
4 4.2046 2.00000
5 7.6913 0.00000
6 8.8891 0.00000
7 9.4804 0.00000
8 12.9410 0.00000
k-point 12 : -0.4545 0.0909 0.0000
band No. band energies occupation
1 -3.8376 2.00000
2 -1.1879 2.00000
3 3.7053 2.00000
4 4.3037 2.00000
5 7.6622 0.00000
6 8.9471 0.00000
7 9.2987 0.00000
8 13.6494 0.00000
k-point 13 : -0.3636 0.0909 0.0000
band No. band energies occupation
1 -4.3083 2.00000
2 -0.4551 2.00000
3 3.6713 2.00000
4 4.5269 2.00000
5 7.7607 0.00000
6 9.1353 0.00000
7 9.2200 0.00000
8 13.3234 0.00000
k-point 14 : -0.2727 0.0909 0.0000
band No. band energies occupation
1 -4.9739 2.00000
2 0.8506 2.00000
3 3.7930 2.00000
4 4.8459 2.00000
5 7.9757 0.00000
6 9.1484 0.00000
7 9.3412 0.00000
8 12.2619 0.00000
k-point 15 : -0.1818 0.0909 0.0000
band No. band energies occupation
1 -5.5353 2.00000
2 2.3778 2.00000
3 4.0884 2.00000
4 5.2047 2.00000
5 8.2724 0.00000
6 8.8648 0.00000
7 9.2106 0.00000
8 11.3681 0.00000
k-point 16 : -0.0909 0.0909 0.0000
band No. band energies occupation
1 -5.9159 2.00000
2 3.8298 2.00000
3 4.6472 2.00000
4 5.4758 2.00000
5 8.4677 0.00000
6 8.5056 0.00000
7 8.6291 0.00000
8 10.4664 0.00000
k-point 17 : 0.1818 0.1818 0.0000
band No. band energies occupation
1 -5.6331 2.00000
2 3.3014 2.00000
3 4.3191 2.00000
4 4.3191 2.00000
5 7.2232 0.00000
6 9.6929 0.00000
7 10.1628 0.00000
8 10.1628 0.00000
k-point 18 : 0.2727 0.1818 0.0000
band No. band energies occupation
1 -5.2526 2.00000
2 2.1604 2.00000
3 3.9040 2.00000
4 3.9810 2.00000
5 7.2747 0.00000
6 9.2982 0.00000
7 10.4457 0.00000
8 10.7416 0.00000
k-point 19 : 0.3636 0.1818 0.0000
band No. band energies occupation
1 -4.6918 2.00000
2 0.8111 2.00000
3 3.3777 2.00000
4 3.7866 2.00000
5 7.5080 0.00000
6 9.6556 0.00000
7 10.2443 0.00000
8 10.8268 0.00000
k-point 20 : 0.4545 0.1818 0.0000
band No. band energies occupation
1 -4.0254 2.00000
2 -0.4042 2.00000
3 2.9073 2.00000
4 3.7540 2.00000
5 7.5462 0.00000
6 10.0135 0.00000
7 10.5811 0.00000
8 10.8613 0.00000
k-point 21 : -0.4545 0.1818 0.0000
band No. band energies occupation
1 -3.5549 2.00000
2 -1.0983 2.00000
3 2.5773 2.00000
4 3.8822 2.00000
5 7.6418 0.00000
6 9.8889 0.00000
7 10.2956 0.00000
8 12.4687 0.00000
k-point 22 : -0.3636 0.1818 0.0000
band No. band energies occupation
1 -3.8329 2.00000
2 -0.6961 2.00000
3 2.4284 2.00000
4 4.1552 2.00000
5 7.8858 0.00000
6 9.8828 0.00000
7 10.0732 0.00000
8 13.2761 0.00000
k-point 23 : -0.2727 0.1818 0.0000
band No. band energies occupation
1 -4.4903 2.00000
2 0.3990 2.00000
3 2.5127 2.00000
4 4.5356 2.00000
5 8.2417 0.00000
6 9.8278 0.00000
7 9.9375 0.00000
8 11.8929 0.00000
k-point 24 : -0.1818 0.1818 0.0000
band No. band energies occupation
1 -5.0955 2.00000
2 1.5717 2.00000
3 2.9920 2.00000
4 4.9421 2.00000
5 8.5566 0.00000
6 9.3412 0.00000
7 9.6301 0.00000
8 11.2229 0.00000
k-point 25 : 0.2727 0.2727 0.0000
band No. band energies occupation
1 -4.9368 2.00000
2 1.6964 2.00000
3 3.6091 2.00000
4 3.6091 2.00000
5 6.6417 0.00000
6 8.4273 0.00000
7 11.7063 0.00000
8 11.7063 0.00000
k-point 26 : 0.3636 0.2727 0.0000
band No. band energies occupation
1 -4.4321 2.00000
2 0.7552 2.00000
3 3.0817 2.00000
4 3.3808 2.00000
5 6.7731 0.00000
6 8.1420 0.00000
7 11.9844 0.00000
8 12.1706 0.00000
k-point 27 : 0.4545 0.2727 0.0000
band No. band energies occupation
1 -3.7848 2.00000
2 -0.2568 2.00000
3 2.3677 2.00000
4 3.3200 2.00000
5 6.9728 0.00000
6 8.8819 0.00000
7 11.8210 0.00000
8 12.0425 0.00000
k-point 28 : -0.4545 0.2727 0.0000
band No. band energies occupation
1 -3.1844 2.00000
2 -1.0421 2.00000
3 1.8046 2.00000
4 3.4303 2.00000
5 7.1051 0.00000
6 10.3441 0.00000
7 11.6523 0.00000
8 11.7213 0.00000
k-point 29 : -0.3636 0.2727 0.0000
band No. band energies occupation
1 -3.2401 2.00000
2 -0.9637 2.00000
3 1.5258 2.00000
4 3.6999 2.00000
5 7.3887 0.00000
6 11.3724 0.00000
7 11.3896 0.00000
8 12.2740 0.00000
k-point 30 : -0.2727 0.2727 0.0000
band No. band energies occupation
1 -3.8616 2.00000
2 -0.2177 2.00000
3 1.6853 2.00000
4 4.0951 2.00000
5 7.8227 0.00000
6 10.7781 0.00000
7 11.1183 0.00000
8 11.9423 0.00000
k-point 31 : 0.3636 0.3636 0.0000
band No. band energies occupation
1 -3.9831 2.00000
2 0.1008 2.00000
3 3.1103 2.00000
4 3.1103 2.00000
5 6.2917 0.00000
6 7.3076 0.00000
7 13.3474 0.00000
8 13.3474 0.00000
k-point 32 : 0.4545 0.3636 0.0000
band No. band energies occupation
1 -3.3720 2.00000
2 -0.7019 2.00000
3 2.5876 2.00000
4 3.0066 2.00000
5 6.4990 0.00000
6 7.3181 0.00000
7 13.6669 0.00000
8 13.6773 0.00000
k-point 33 : -0.4545 0.3636 0.0000
band No. band energies occupation
1 -2.7112 2.00000
2 -1.4073 2.00000
3 1.8266 2.00000
4 3.0783 2.00000
5 6.6682 0.00000
6 8.4842 0.00000
7 13.3989 0.00000
8 13.5327 0.00000
k-point 34 : -0.3636 0.3636 0.0000
band No. band energies occupation
1 -2.6513 2.00000
2 -1.4364 2.00000
3 1.3519 2.00000
4 3.3184 2.00000
5 6.9410 0.00000
6 10.1869 0.00000
7 12.7272 0.00000
8 13.2530 0.00000
k-point 35 : 0.4545 0.4545 0.0000
band No. band energies occupation
1 -2.7975 2.00000
2 -1.4184 2.00000
3 2.8553 2.00000
4 2.8553 2.00000
5 6.2545 0.00000
6 6.5812 0.00000
7 15.0160 0.00000
8 15.0160 0.00000
k-point 36 : -0.4545 0.4545 0.0000
band No. band energies occupation
1 -2.1639 2.00000
2 -2.0520 2.00000
3 2.4248 2.00000
4 2.8800 2.00000
5 6.4352 0.00000
6 7.0094 0.00000
7 14.9434 0.00000
8 15.1746 0.00000
k-point 37 : 0.2727 0.1818 0.0909
band No. band energies occupation
1 -5.4975 2.00000
2 2.6026 2.00000
3 3.8222 2.00000
4 4.8078 2.00000
5 7.9526 0.00000
6 9.1735 0.00000
7 9.9592 0.00000
8 10.3782 0.00000
k-point 38 : 0.3636 0.1818 0.0909
band No. band energies occupation
1 -4.9936 2.00000
2 1.3027 2.00000
3 3.2653 2.00000
4 4.4948 2.00000
5 8.2562 0.00000
6 9.1368 0.00000
7 10.2880 0.00000
8 10.4944 0.00000
k-point 39 : 0.4545 0.1818 0.0909
band No. band energies occupation
1 -4.3478 2.00000
2 -0.0173 2.00000
3 3.0080 2.00000
4 4.1580 2.00000
5 8.2796 0.00000
6 8.9574 0.00000
7 10.3826 0.00000
8 11.3256 0.00000
k-point 40 : -0.4545 0.1818 0.0909
band No. band energies occupation
1 -3.7474 2.00000
2 -0.9789 2.00000
3 2.9075 2.00000
4 3.9520 2.00000
5 8.2479 0.00000
6 8.7677 0.00000
7 10.3187 0.00000
8 12.7728 0.00000
k-point 41 : 0.3636 0.2727 0.0909
band No. band energies occupation
1 -4.8111 2.00000
2 1.3216 2.00000
3 3.1184 2.00000
4 3.8208 2.00000
5 7.3994 0.00000
6 8.9179 0.00000
7 10.5551 0.00000
8 11.5908 0.00000
k-point 42 : 0.4545 0.2727 0.0909
band No. band energies occupation
1 -4.2047 2.00000
2 0.2586 2.00000
3 2.5507 2.00000
4 3.5145 2.00000
5 7.7571 0.00000
6 9.3270 0.00000
7 10.2432 0.00000
8 11.9781 0.00000
k-point 43 : -0.4545 0.2727 0.0909
band No. band energies occupation
1 -3.5456 2.00000
2 -0.7309 2.00000
3 2.1691 2.00000
4 3.3626 2.00000
5 7.8890 0.00000
6 9.8616 0.00000
7 10.6710 0.00000
8 11.9345 0.00000
k-point 44 : -0.3636 0.2727 0.0909
band No. band energies occupation
1 -3.2858 2.00000
2 -1.0717 2.00000
3 1.9432 2.00000
4 3.4502 2.00000
5 8.0978 0.00000
6 9.5996 0.00000
7 11.8219 0.00000
8 12.3383 0.00000
k-point 45 : -0.2727 0.2727 0.0909
band No. band energies occupation
1 -3.7805 2.00000
2 -0.3976 2.00000
3 1.9359 2.00000
4 3.7397 2.00000
5 8.4513 0.00000
6 9.4132 0.00000
7 11.1236 0.00000
8 11.7554 0.00000
k-point 46 : -0.1818 0.2727 0.0909
band No. band energies occupation
1 -4.4429 2.00000
2 0.5675 2.00000
3 2.3099 2.00000
4 4.1458 2.00000
5 8.8770 0.00000
6 9.0003 0.00000
7 10.2519 0.00000
8 11.3021 0.00000
k-point 47 : 0.4545 0.3636 0.0909
band No. band energies occupation
1 -3.8762 2.00000
2 -0.0341 2.00000
3 2.6508 2.00000
4 3.0359 2.00000
5 7.0485 0.00000
6 7.8996 0.00000
7 11.9192 0.00000
8 13.3135 0.00000
k-point 48 : -0.4545 0.3636 0.0909
band No. band energies occupation
1 -3.2083 2.00000
2 -0.8444 2.00000
3 2.0212 2.00000
4 2.8613 2.00000
5 7.3916 0.00000
6 8.7010 0.00000
7 11.5727 0.00000
8 13.6720 0.00000
k-point 49 : -0.3636 0.3636 0.0909
band No. band energies occupation
1 -2.7503 2.00000
2 -1.3329 2.00000
3 1.5107 2.00000
4 2.9751 2.00000
5 7.6035 0.00000
6 10.2549 0.00000
7 11.2750 0.00000
8 12.8598 0.00000
k-point 50 : -0.2727 0.3636 0.0909
band No. band energies occupation
1 -3.1296 2.00000
2 -0.9382 2.00000
3 1.4084 2.00000
4 3.2922 2.00000
5 7.9685 0.00000
6 10.6627 0.00000
7 11.3852 0.00000
8 12.2709 0.00000
k-point 51 : -0.4545 0.4545 0.0909
band No. band energies occupation
1 -2.7262 2.00000
2 -1.4169 2.00000
3 2.4628 2.00000
4 2.5829 2.00000
5 6.9826 0.00000
6 7.2532 0.00000
7 13.4361 0.00000
8 14.8281 0.00000
k-point 52 : -0.3636 0.4545 0.0909
band No. band energies occupation
1 -2.2325 2.00000
2 -1.8559 2.00000
3 1.8183 2.00000
4 2.6538 2.00000
5 7.2615 0.00000
6 8.4951 0.00000
7 12.9888 0.00000
8 13.2173 0.00000
k-point 53 : -0.4545 0.3636 0.1818
band No. band energies occupation
1 -3.5725 2.00000
2 -0.4210 2.00000
3 1.9089 2.00000
4 3.0599 2.00000
5 8.6848 0.00000
6 9.3344 0.00000
7 9.8723 0.00000
8 13.2133 0.00000
k-point 54 : -0.3636 0.3636 0.1818
band No. band energies occupation
1 -2.9506 2.00000
2 -1.1101 2.00000
3 1.6332 2.00000
4 2.7466 2.00000
5 9.0585 0.00000
6 9.4043 0.00000
7 10.6618 0.00000
8 12.5080 0.00000
k-point 55 : -0.3636 0.4545 0.1818
band No. band energies occupation
1 -2.5456 2.00000
2 -1.4614 2.00000
3 1.8617 2.00000
4 2.2382 2.00000
5 8.6055 0.00000
6 8.8146 0.00000
7 11.1691 0.00000
8 12.7430 0.00000
k-point 56 : -0.2727 0.4545 0.1818
band No. band energies occupation
1 -2.3508 2.00000
2 -1.6230 2.00000
3 1.5888 2.00000
4 2.2737 2.00000
5 8.9527 0.00000
6 10.2276 0.00000
7 10.9398 0.00000
8 10.9478 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
18.437 25.723 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
25.723 35.893 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
-0.000 -0.000 4.181 -0.000 -0.000 7.790 -0.000 -0.000
-0.000 -0.000 -0.000 4.181 -0.000 -0.000 7.790 -0.000
-0.000 -0.000 -0.000 -0.000 4.181 -0.000 -0.000 7.790
-0.000 -0.000 7.790 -0.000 -0.000 14.528 -0.000 -0.000
-0.000 -0.000 -0.000 7.790 -0.000 -0.000 14.528 -0.000
-0.000 -0.000 -0.000 -0.000 7.790 -0.000 -0.000 14.528
total augmentation occupancy for first ion, spin component: 1
5.522 -2.061 -0.000 0.000 -0.000 -0.000 -0.000 -0.000
-2.061 0.886 -0.000 0.000 0.000 -0.000 -0.000 0.000
-0.000 -0.000 2.905 0.000 0.000 -0.649 -0.000 0.000
0.000 0.000 0.000 2.905 0.000 0.000 -0.649 -0.000
0.000 0.000 0.000 0.000 2.905 -0.000 0.000 -0.649
-0.000 -0.000 -0.649 -0.000 0.000 0.153 0.000 0.000
-0.000 0.000 -0.000 -0.649 0.000 0.000 0.153 -0.000
-0.000 0.000 0.000 0.000 -0.649 0.000 0.000 0.153
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 3.29376 3.29376 3.29376
Ewald -75.65279 -75.65279 -75.65279 0.00000 0.00000 0.00000
Hartree 5.05662 5.05662 5.05662 0.00000 0.00000 0.00000
E(xc) -25.24661 -25.24661 -25.24661 -0.00000 -0.00000 -0.00000
Local -29.51807 -29.51807 -29.51807 0.00002 0.00002 0.00002
n-local 78.45085 79.83972 74.10688 2.18318 -1.27813 0.53606
augment -11.65006 -11.65006 -11.65006 -0.00002 -0.00002 -0.00002
Kinetic 58.41746 55.82413 54.51369 3.57221 -0.67594 1.03422
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.0004416 0.0004416 0.0004416 0.0000000 -0.0000000 0.0000000
in kB 0.0173076 0.0173076 0.0173076 0.0000000 -0.0000000 0.0000000
external PRESSURE = 0.0173076 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 40.88
direct lattice vectors reciprocal lattice vectors
0.000000000 2.734202812 2.734202812 -0.182868658 0.182868658 0.182868658
2.734202812 -0.000000000 2.734202812 0.182868658 -0.182868658 0.182868658
2.734202812 2.734202812 -0.000000000 0.182868658 0.182868658 -0.182868658
length of vectors
3.866746699 3.866746699 3.866746699 0.316737807 0.316737807 0.316737807
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.880E-06 0.880E-06 0.934E-06 -.761E-14 -.616E-14 -.453E-14 0.729E-16 0.347E-17 0.451E-16 -.623E-09 -.623E-09 -.623E-09
-.880E-06 -.880E-06 -.934E-06 0.730E-14 0.591E-14 0.493E-14 -.312E-16 -.139E-16 0.139E-16 0.623E-09 0.623E-09 0.623E-09
-----------------------------------------------------------------------------------------------
0.298E-13 0.834E-14 0.202E-13 -.304E-15 -.254E-15 0.395E-15 0.416E-16 -.104E-16 0.590E-16 0.761E-15 -.917E-15 -.409E-16
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.05065 2.05065 2.05065 -0.000000 -0.000000 -0.000000
3.41775 3.41775 3.41775 0.000000 0.000000 0.000000
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -10.8497858163 eV
energy without entropy= -10.8497858163 energy(sigma->0) = -10.84978582
d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy = 0.5570846E-02-0.557E-02
d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald = 0.1629138E+01-0.163E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
reached required accuracy - stopping structural energy minimisation
volume of typ 1: 28.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.725 0.920 0.060 1.705
2 0.725 0.920 0.060 1.705
--------------------------------------------------
tot 1.45 1.84 0.12 3.41
BZINTS: Fermi energy: 5.618091; 8.000000 electrons
Band energy: 0.493027E+01; BLOECHL correction: 0.000000
total amount of memory used by VASP MPI-rank0 33325. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 257. kBytes
fftplans : 595. kBytes
grid : 1120. kBytes
one-center: 6. kBytes
wavefun : 1347. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 19.068
User time (sec): 11.013
System time (sec): 8.055
Elapsed time (sec): 33.989
Maximum memory used (kb): 339396.
Average memory used (kb): N/A
Minor page faults: 82781
Major page faults: 0
Voluntary context switches: 166542