./iterations/neb0_image01_iter51_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
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 2024.09.20 01:48:22
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
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
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.299 0.749 0.545- 5 1.58 4 1.58 6 1.58 3 1.72
2 0.286 0.428 0.540- 7 1.58 8 1.59 10 1.59 3 1.72
3 0.353 0.586 0.531- 9 1.44 2 1.72 1 1.72
4 0.316 0.825 0.407- 1 1.58
5 0.385 0.827 0.653- 1 1.58
6 0.147 0.745 0.588- 1 1.58
7 0.145 0.451 0.608- 2 1.58
8 0.374 0.330 0.630- 2 1.59
9 0.489 0.593 0.483- 3 1.44
10 0.264 0.358 0.399- 2 1.59
11 0.529 0.346 0.385- 12 1.42
12 0.637 0.334 0.477- 11 1.42
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.299468300 0.749389970 0.545180290
0.286374450 0.427876730 0.540131250
0.352926710 0.586138820 0.530853050
0.315538290 0.825193130 0.407167680
0.385197520 0.826625520 0.653429700
0.147249420 0.744900020 0.588344090
0.145231640 0.451353250 0.607612110
0.373692990 0.330243980 0.629700450
0.488819070 0.593303320 0.482839910
0.264279780 0.357659420 0.399429060
0.528730400 0.345709420 0.385451230
0.636895150 0.334358200 0.477131910
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 45
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 2395 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 2 1 9
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 14.00 19.00
Ionic Valenz
ZVAL = 4.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 76.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 83.33 562.36
Fermi-wavevector in a.u.,A,eV,Ry = 0.693446 1.310423 6.542599 0.480867
Thomas-Fermi vector in A = 1.775662
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 7
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.29946830 0.74938997 0.54518029
0.28637445 0.42787673 0.54013125
0.35292671 0.58613882 0.53085305
0.31553829 0.82519313 0.40716768
0.38519752 0.82662552 0.65342970
0.14724942 0.74490002 0.58834409
0.14523164 0.45135325 0.60761211
0.37369299 0.33024398 0.62970045
0.48881907 0.59330332 0.48283991
0.26427978 0.35765942 0.39942906
0.52873040 0.34570942 0.38545123
0.63689515 0.33435820 0.47713191
position of ions in cartesian coordinates (Angst):
2.99468300 7.49389970 5.45180290
2.86374450 4.27876730 5.40131250
3.52926710 5.86138820 5.30853050
3.15538290 8.25193130 4.07167680
3.85197520 8.26625520 6.53429700
1.47249420 7.44900020 5.88344090
1.45231640 4.51353250 6.07612110
3.73692990 3.30243980 6.29700450
4.88819070 5.93303320 4.82839910
2.64279780 3.57659420 3.99429060
5.28730400 3.45709420 3.85451230
6.36895150 3.34358200 4.77131910
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241673. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1625. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2290
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.8046325E+03 (-0.2578350E+04)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1635.92308508
-Hartree energ DENC = -7137.26754730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.46266051
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00333637
eigenvalues EBANDS = -442.29623902
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 804.63249155 eV
energy without entropy = 804.63582792 energy(sigma->0) = 804.63360368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.6963611E+03 (-0.6798211E+03)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1635.92308508
-Hartree energ DENC = -7137.26754730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.46266051
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00327985
eigenvalues EBANDS = -1138.66392580
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 108.27142100 eV
energy without entropy = 108.26814115 energy(sigma->0) = 108.27032771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 830
total energy-change (2. order) :-0.1682083E+03 (-0.1677774E+03)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1635.92308508
-Hartree energ DENC = -7137.26754730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.46266051
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00908022
eigenvalues EBANDS = -1306.87806272
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.93691556 eV
energy without entropy = -59.94599577 energy(sigma->0) = -59.93994230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.5065708E+01 (-0.5046561E+01)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1635.92308508
-Hartree energ DENC = -7137.26754730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.46266051
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.02883206
eigenvalues EBANDS = -1311.96352231
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.00262330 eV
energy without entropy = -65.03145536 energy(sigma->0) = -65.01223399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.6150125E-01 (-0.6131198E-01)
number of electron 75.9999648 magnetization
augmentation part 11.8928009 magnetization
Broyden mixing:
rms(total) = 0.20659E+01 rms(broyden)= 0.20568E+01
rms(prec ) = 0.23484E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1635.92308508
-Hartree energ DENC = -7137.26754730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.46266051
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.02882964
eigenvalues EBANDS = -1312.02502114
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.06412455 eV
energy without entropy = -65.09295419 energy(sigma->0) = -65.07373443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.5082537E+01 (-0.1763512E+01)
number of electron 75.9999668 magnetization
augmentation part 11.2033759 magnetization
Broyden mixing:
rms(total) = 0.11011E+01 rms(broyden)= 0.11004E+01
rms(prec ) = 0.11632E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3608
1.3608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1635.92308508
-Hartree energ DENC = -7225.21746010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.38419299
PAW double counting = 6532.85237068 -6546.99709893
entropy T*S EENTRO = 0.01159628
eigenvalues EBANDS = -1222.67077760
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.98158781 eV
energy without entropy = -59.99318410 energy(sigma->0) = -59.98545324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.2961124E+00 (-0.1065738E+00)
number of electron 75.9999668 magnetization
augmentation part 11.1563764 magnetization
Broyden mixing:
rms(total) = 0.41814E+00 rms(broyden)= 0.41807E+00
rms(prec ) = 0.45182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4175
1.0741 1.7610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1635.92308508
-Hartree energ DENC = -7239.92353832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.43926117
PAW double counting = 8070.96522843 -8084.07064072
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1209.76297123
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68547543 eV
energy without entropy = -59.69707180 energy(sigma->0) = -59.68934088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1035771E-01 (-0.1651859E-01)
number of electron 75.9999668 magnetization
augmentation part 11.1585760 magnetization
Broyden mixing:
rms(total) = 0.13127E+00 rms(broyden)= 0.13125E+00
rms(prec ) = 0.14740E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5360
2.3336 1.1372 1.1372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1635.92308508
-Hartree energ DENC = -7246.83655975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.90556227
PAW double counting = 8898.49589663 -8910.96476490
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1203.94243721
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67511772 eV
energy without entropy = -59.68671409 energy(sigma->0) = -59.67898317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.7519356E-02 (-0.2506389E-02)
number of electron 75.9999668 magnetization
augmentation part 11.1589876 magnetization
Broyden mixing:
rms(total) = 0.35504E-01 rms(broyden)= 0.35429E-01
rms(prec ) = 0.42456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4305
2.4049 1.4507 1.0194 0.8471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1635.92308508
-Hartree energ DENC = -7251.36384841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17888198
PAW double counting = 9186.70709445 -9198.92332318
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1199.94862717
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68263707 eV
energy without entropy = -59.69423346 energy(sigma->0) = -59.68650253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1564506E-02 (-0.4953972E-03)
number of electron 75.9999668 magnetization
augmentation part 11.1570078 magnetization
Broyden mixing:
rms(total) = 0.19911E-01 rms(broyden)= 0.19908E-01
rms(prec ) = 0.24850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4374
2.4160 1.7631 0.9975 1.0052 1.0052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1635.92308508
-Hartree energ DENC = -7252.50367399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22515863
PAW double counting = 9176.77628159 -9188.97435298
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1198.87480008
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68420158 eV
energy without entropy = -59.69579796 energy(sigma->0) = -59.68806704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.1612609E-02 (-0.1829740E-03)
number of electron 75.9999668 magnetization
augmentation part 11.1570084 magnetization
Broyden mixing:
rms(total) = 0.75163E-02 rms(broyden)= 0.75013E-02
rms(prec ) = 0.11878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4823
2.3326 2.3326 1.1983 1.0263 1.0021 1.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1635.92308508
-Hartree energ DENC = -7253.24608299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.24126637
PAW double counting = 9149.34117639 -9161.53129489
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1198.15806432
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68581419 eV
energy without entropy = -59.69741057 energy(sigma->0) = -59.68967965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.1378360E-02 (-0.3743522E-04)
number of electron 75.9999668 magnetization
augmentation part 11.1569017 magnetization
Broyden mixing:
rms(total) = 0.27557E-02 rms(broyden)= 0.27514E-02
rms(prec ) = 0.64268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5408
2.8003 2.4568 1.4471 1.1301 0.9991 0.9761 0.9761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1635.92308508
-Hartree energ DENC = -7253.86249555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.25487328
PAW double counting = 9135.33761378 -9147.52620838
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1197.55816093
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68719255 eV
energy without entropy = -59.69878893 energy(sigma->0) = -59.69105801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.1124690E-02 (-0.1209935E-04)
number of electron 75.9999668 magnetization
augmentation part 11.1566896 magnetization
Broyden mixing:
rms(total) = 0.21974E-02 rms(broyden)= 0.21966E-02
rms(prec ) = 0.42828E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5100
2.7477 2.3347 1.8733 1.1678 1.0084 1.0084 0.9697 0.9697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1635.92308508
-Hartree energ DENC = -7254.36405528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26413976
PAW double counting = 9129.99415136 -9142.18179545
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1197.06794288
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68831724 eV
energy without entropy = -59.69991362 energy(sigma->0) = -59.69218270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.7102967E-03 (-0.5034729E-05)
number of electron 75.9999668 magnetization
augmentation part 11.1566071 magnetization
Broyden mixing:
rms(total) = 0.10328E-02 rms(broyden)= 0.10320E-02
rms(prec ) = 0.27279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5360
2.9452 2.3195 2.3195 1.2922 0.9619 0.9619 1.0669 1.0669 0.8902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1635.92308508
-Hartree energ DENC = -7254.62206420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26688411
PAW double counting = 9134.09517660 -9146.28212956
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1196.81407974
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68902753 eV
energy without entropy = -59.70062392 energy(sigma->0) = -59.69289300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.5812548E-03 (-0.5146588E-05)
number of electron 75.9999668 magnetization
augmentation part 11.1566806 magnetization
Broyden mixing:
rms(total) = 0.71211E-03 rms(broyden)= 0.71103E-03
rms(prec ) = 0.15030E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6446
3.9663 2.5981 2.2177 1.7268 0.9578 0.9578 1.1315 1.0644 1.0213 0.8045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1635.92308508
-Hartree energ DENC = -7254.90988265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26862652
PAW double counting = 9135.02405628 -9147.21034871
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1196.52924549
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68960879 eV
energy without entropy = -59.70120518 energy(sigma->0) = -59.69347425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 657
total energy-change (2. order) :-0.1760539E-03 (-0.1761202E-05)
number of electron 75.9999668 magnetization
augmentation part 11.1566787 magnetization
Broyden mixing:
rms(total) = 0.39947E-03 rms(broyden)= 0.39893E-03
rms(prec ) = 0.88083E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7536
5.0653 2.8919 2.4328 1.8299 0.9560 0.9560 1.1635 1.1635 1.0968 0.9711
0.7633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1635.92308508
-Hartree energ DENC = -7255.04227039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26919770
PAW double counting = 9134.93494075 -9147.12140858
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1196.39742958
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68978484 eV
energy without entropy = -59.70138123 energy(sigma->0) = -59.69365031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.1286837E-03 (-0.8747626E-06)
number of electron 75.9999668 magnetization
augmentation part 11.1566416 magnetization
Broyden mixing:
rms(total) = 0.35864E-03 rms(broyden)= 0.35848E-03
rms(prec ) = 0.56272E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7836
5.6849 2.7625 2.4201 2.0191 1.3878 1.3878 0.9550 0.9550 1.0231 1.0231
0.9867 0.7983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1635.92308508
-Hartree energ DENC = -7255.09480350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26937960
PAW double counting = 9135.98026916 -9148.16696898
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1196.34497506
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68991353 eV
energy without entropy = -59.70150992 energy(sigma->0) = -59.69377899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) :-0.7050617E-04 (-0.3501902E-06)
number of electron 75.9999668 magnetization
augmentation part 11.1566359 magnetization
Broyden mixing:
rms(total) = 0.12020E-03 rms(broyden)= 0.12011E-03
rms(prec ) = 0.27506E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9600
6.9324 3.4875 2.6959 2.4550 1.7325 0.9552 0.9552 1.2080 1.2080 1.0889
0.9839 0.9839 0.7938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1635.92308508
-Hartree energ DENC = -7255.11085750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26942766
PAW double counting = 9135.03800844 -9147.22487235
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1196.32887554
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68998403 eV
energy without entropy = -59.70158042 energy(sigma->0) = -59.69384950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 555
total energy-change (2. order) :-0.4275624E-04 (-0.2908099E-06)
number of electron 75.9999668 magnetization
augmentation part 11.1566474 magnetization
Broyden mixing:
rms(total) = 0.11554E-03 rms(broyden)= 0.11549E-03
rms(prec ) = 0.15308E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9114
7.0306 3.5927 2.5991 2.3869 1.8786 1.2604 1.2604 0.9570 0.9570 1.0727
1.0727 1.0069 0.8556 0.8294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1635.92308508
-Hartree energ DENC = -7255.11558792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26918082
PAW double counting = 9134.82801253 -9147.01480550
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1196.32401198
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69002679 eV
energy without entropy = -59.70162318 energy(sigma->0) = -59.69389225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7795157E-05 (-0.5517828E-07)
number of electron 75.9999668 magnetization
augmentation part 11.1566474 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1635.92308508
-Hartree energ DENC = -7255.11679169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26920904
PAW double counting = 9135.05124715 -9147.23799650
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1196.32288785
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69003458 eV
energy without entropy = -59.70163097 energy(sigma->0) = -59.69390005
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -95.6745 2 -95.7076 3 -75.1437 4 -85.6807 5 -85.6782
6 -85.8253 7 -85.7988 8 -85.6784 9 -86.1975 10 -85.7110
11 -87.3315 12 -87.2205
E-fermi : -6.4541 XC(G=0): -2.2049 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.0923 2.00000
2 -30.6439 2.00000
3 -30.3801 2.00000
4 -30.3371 2.00000
5 -29.7634 2.00000
6 -29.7250 2.00000
7 -29.6441 2.00000
8 -29.6401 2.00000
9 -26.9359 2.00000
10 -20.7113 2.00000
11 -14.7474 2.00000
12 -14.5897 2.00000
13 -13.9523 2.00000
14 -12.9953 2.00000
15 -12.6279 2.00000
16 -12.1672 2.00000
17 -12.1066 2.00000
18 -12.0198 2.00000
19 -11.9687 2.00000
20 -11.9079 2.00000
21 -11.8371 2.00000
22 -10.9561 2.00000
23 -10.7590 2.00000
24 -10.6567 2.00000
25 -10.6353 2.00000
26 -10.6094 2.00000
27 -10.5733 2.00000
28 -10.4851 2.00000
29 -10.1848 2.00000
30 -9.9832 2.00000
31 -9.8923 2.00000
32 -9.8605 2.00000
33 -9.5920 2.00000
34 -9.5692 2.00000
35 -8.7906 2.00000
36 -8.6049 2.00000
37 -8.5571 2.00000
38 -6.6215 1.99789
39 -5.2461 -0.00000
40 -2.3837 -0.00000
41 -0.6236 0.00000
42 0.8132 0.00000
43 1.0427 0.00000
44 1.3534 0.00000
45 1.4475 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.0938 2.00000
2 -30.6453 2.00000
3 -30.3813 2.00000
4 -30.3385 2.00000
5 -29.7647 2.00000
6 -29.7265 2.00000
7 -29.6455 2.00000
8 -29.6413 2.00000
9 -26.9374 2.00000
10 -20.7116 2.00000
11 -14.7478 2.00000
12 -14.5907 2.00000
13 -13.9532 2.00000
14 -12.9963 2.00000
15 -12.6289 2.00000
16 -12.1682 2.00000
17 -12.1077 2.00000
18 -12.0210 2.00000
19 -11.9695 2.00000
20 -11.9093 2.00000
21 -11.8386 2.00000
22 -10.9574 2.00000
23 -10.7603 2.00000
24 -10.6582 2.00000
25 -10.6369 2.00000
26 -10.6106 2.00000
27 -10.5744 2.00000
28 -10.4860 2.00000
29 -10.1865 2.00000
30 -9.9844 2.00000
31 -9.8940 2.00000
32 -9.8619 2.00000
33 -9.5936 2.00000
34 -9.5708 2.00000
35 -8.7924 2.00000
36 -8.6071 2.00000
37 -8.5593 2.00000
38 -6.6229 2.00092
39 -5.2503 -0.00000
40 -2.3913 -0.00000
41 -0.5560 0.00000
42 0.7056 0.00000
43 0.8940 0.00000
44 1.4369 0.00000
45 1.4951 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.0940 2.00000
2 -30.6452 2.00000
3 -30.3812 2.00000
4 -30.3383 2.00000
5 -29.7646 2.00000
6 -29.7266 2.00000
7 -29.6453 2.00000
8 -29.6418 2.00000
9 -26.9370 2.00000
10 -20.7117 2.00000
11 -14.7480 2.00000
12 -14.5904 2.00000
13 -13.9528 2.00000
14 -12.9959 2.00000
15 -12.6291 2.00000
16 -12.1680 2.00000
17 -12.1063 2.00000
18 -12.0211 2.00000
19 -11.9711 2.00000
20 -11.9098 2.00000
21 -11.8384 2.00000
22 -10.9573 2.00000
23 -10.7571 2.00000
24 -10.6573 2.00000
25 -10.6324 2.00000
26 -10.6112 2.00000
27 -10.5785 2.00000
28 -10.4886 2.00000
29 -10.1867 2.00000
30 -9.9856 2.00000
31 -9.8945 2.00000
32 -9.8613 2.00000
33 -9.5931 2.00000
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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
19.845 27.696 0.006 0.000 -0.001 0.012 0.001 -0.001
27.696 38.658 0.009 0.001 -0.001 0.016 0.001 -0.002
0.006 0.009 4.377 -0.000 0.001 8.168 -0.001 0.002
0.000 0.001 -0.000 4.379 -0.001 -0.001 8.172 -0.001
-0.001 -0.001 0.001 -0.001 4.381 0.002 -0.001 8.175
0.012 0.016 8.168 -0.001 0.002 15.251 -0.001 0.003
0.001 0.001 -0.001 8.172 -0.001 -0.001 15.258 -0.002
-0.001 -0.002 0.002 -0.001 8.175 0.003 -0.002 15.263
total augmentation occupancy for first ion, spin component: 1
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0.913 -0.687 5.684 -0.102 0.421 -1.823 0.050 -0.198
0.106 -0.078 -0.102 6.306 0.024 0.050 -2.159 -0.007
-0.368 0.265 0.421 0.024 6.244 -0.198 -0.007 -2.141
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0.171 -0.117 -0.198 -0.007 -2.141 0.089 0.003 0.767
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 20.07864 20.07864 20.07864
Ewald 1022.67795 1858.84502 -1245.60482 -327.64182 182.21933 -328.98388
Hartree 2711.18527 3756.81573 787.11840 -272.69567 161.32360 -313.73655
E(xc) -407.62413 -408.52243 -408.34564 -0.04389 0.00406 -0.05921
Local -4778.12963 -6747.63088 -637.38729 596.69187 -346.68018 659.41489
n-local -300.53262 -308.70225 -309.07911 -0.14759 -0.38579 3.03874
augment 143.96534 157.91842 150.28402 0.63393 0.69780 -4.52401
Kinetic 1578.80748 1660.10033 1631.99840 2.81112 3.03880 -15.14627
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.5717099 -11.0974312 -10.9374042 -0.3920440 0.2176185 0.0037024
in kB -15.3355766 -17.7800526 -17.5236610 -0.6281240 0.3486634 0.0059318
external PRESSURE = -16.8797634 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.224E+02 -.547E+02 -.133E+02 -.223E+02 0.530E+02 0.131E+02 -.810E-01 0.160E+01 0.141E+00 0.547E-04 -.120E-03 -.443E-04
0.475E+02 0.257E+02 -.212E+02 -.480E+02 -.241E+02 0.218E+02 0.575E+00 -.184E+01 -.514E+00 -.989E-05 0.159E-03 -.127E-03
0.654E+02 -.254E+02 -.526E+02 -.776E+02 0.249E+02 0.598E+02 0.122E+02 0.622E+00 -.728E+01 -.262E-03 0.269E-04 0.273E-04
0.108E+02 -.231E+03 0.335E+03 -.559E+01 0.255E+03 -.379E+03 -.521E+01 -.238E+02 0.437E+02 -.267E-04 -.591E-04 0.236E-03
-.170E+03 -.225E+03 -.297E+03 0.198E+03 0.250E+03 0.332E+03 -.273E+02 -.243E+02 -.343E+02 -.271E-04 -.231E-03 -.455E-03
0.374E+03 -.125E+03 -.117E+03 -.422E+03 0.123E+03 0.131E+03 0.483E+02 0.122E+01 -.137E+02 0.302E-03 -.537E-03 -.197E-03
0.369E+03 0.657E+02 -.193E+03 -.414E+03 -.587E+02 0.214E+03 0.447E+02 -.698E+01 -.214E+02 0.158E-03 0.474E-03 -.152E-03
-.902E+02 0.255E+03 -.322E+03 0.118E+03 -.286E+03 0.350E+03 -.274E+02 0.307E+02 -.282E+02 -.166E-03 0.371E-03 -.288E-03
-.396E+03 -.127E+03 0.114E+03 0.438E+03 0.129E+03 -.128E+03 -.422E+02 -.141E+01 0.146E+02 0.104E-02 0.134E-03 -.261E-03
0.193E+03 0.193E+03 0.342E+03 -.200E+03 -.215E+03 -.385E+03 0.716E+01 0.220E+02 0.436E+02 -.113E-03 0.224E-03 -.850E-04
-.954E+01 0.120E+03 0.373E+03 -.172E+02 -.118E+03 -.398E+03 0.268E+02 -.222E+01 0.248E+02 -.383E-03 0.263E-03 -.453E-03
-.425E+03 0.130E+03 -.145E+03 0.453E+03 -.133E+03 0.169E+03 -.282E+02 0.307E+01 -.240E+02 0.674E-03 0.453E-03 0.426E-03
-----------------------------------------------------------------------------------------------
-.936E+01 0.131E+01 0.264E+01 -.114E-12 0.000E+00 0.000E+00 0.937E+01 -.130E+01 -.265E+01 0.124E-02 0.116E-02 -.137E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.99468 7.49390 5.45180 -0.019702 -0.090490 0.006627
2.86374 4.27877 5.40131 0.068702 -0.200665 0.064751
3.52927 5.86139 5.30853 -0.021712 0.157639 -0.016146
3.15538 8.25193 4.07168 -0.005896 0.094346 -0.036476
3.85198 8.26626 6.53430 0.014911 0.085868 0.040084
1.47249 7.44900 5.88344 -0.032483 0.033544 0.013478
1.45232 4.51353 6.07612 -0.166157 0.002478 0.068912
3.73693 3.30244 6.29700 -0.040861 0.104515 -0.067653
4.88819 5.93303 4.82840 0.011605 -0.072758 0.028805
2.64280 3.57659 3.99429 -0.022641 0.050421 -0.006636
5.28730 3.45709 3.85451 0.102853 -0.152529 -0.106813
6.36895 3.34358 4.77132 0.111380 -0.012368 0.011068
-----------------------------------------------------------------------------------
total drift: 0.017565 0.017469 -0.013983
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.6900345843 eV
energy without entropy= -59.7016309737 energy(sigma->0) = -59.69390005
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.626 0.961 0.515 2.102
2 0.625 0.958 0.510 2.094
3 0.977 2.103 0.020 3.100
4 1.475 3.750 0.006 5.231
5 1.475 3.750 0.006 5.231
6 1.475 3.749 0.006 5.230
7 1.475 3.751 0.006 5.232
8 1.475 3.748 0.006 5.229
9 1.492 3.640 0.010 5.142
10 1.475 3.749 0.006 5.230
11 1.510 3.542 0.011 5.062
12 1.510 3.537 0.011 5.057
--------------------------------------------------
tot 15.59 37.24 1.11 53.94
total amount of memory used by VASP MPI-rank0 241673. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1625. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 156.434
User time (sec): 155.022
System time (sec): 1.412
Elapsed time (sec): 156.557
Maximum memory used (kb): 909900.
Average memory used (kb): N/A
Minor page faults: 163425
Major page faults: 0
Voluntary context switches: 2544