./iterations/neb0_image09_iter40_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 01:09:29
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 0.322 0.770 0.526- 6 1.58 5 1.58 4 1.58 3 1.82
2 0.330 0.305 0.544- 12 1.56 10 1.58 8 1.59 7 1.59
3 0.433 0.625 0.517- 11 1.43 9 1.43 1 1.82
4 0.318 0.856 0.393- 1 1.58
5 0.388 0.851 0.644- 1 1.58
6 0.177 0.722 0.563- 1 1.58
7 0.252 0.424 0.615- 2 1.59
8 0.298 0.172 0.625- 2 1.59
9 0.555 0.685 0.472- 3 1.43
10 0.276 0.290 0.396- 2 1.58
11 0.392 0.547 0.405- 3 1.43
12 0.483 0.327 0.547- 2 1.56
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)
0.322441220 0.770069050 0.525562340
0.329525260 0.304916060 0.544222200
0.433046210 0.625182280 0.517371370
0.318419640 0.855709440 0.392655130
0.388225020 0.850800750 0.644240250
0.176861880 0.721905940 0.562796360
0.251585100 0.423682710 0.615002170
0.297735800 0.171947110 0.624637780
0.554912490 0.684887160 0.472053830
0.276187310 0.289590200 0.396203950
0.392012300 0.546740230 0.405143820
0.483451500 0.327320840 0.547381530
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)
0.32244122 0.77006905 0.52556234
0.32952526 0.30491606 0.54422220
0.43304621 0.62518228 0.51737137
0.31841964 0.85570944 0.39265513
0.38822502 0.85080075 0.64424025
0.17686188 0.72190594 0.56279636
0.25158510 0.42368271 0.61500217
0.29773580 0.17194711 0.62463778
0.55491249 0.68488716 0.47205383
0.27618731 0.28959020 0.39620395
0.39201230 0.54674023 0.40514382
0.48345150 0.32732084 0.54738153
position of ions in cartesian coordinates (Angst):
3.22441220 7.70069050 5.25562340
3.29525260 3.04916060 5.44222200
4.33046210 6.25182280 5.17371370
3.18419640 8.55709440 3.92655130
3.88225020 8.50800750 6.44240250
1.76861880 7.21905940 5.62796360
2.51585100 4.23682710 6.15002170
2.97735800 1.71947110 6.24637780
5.54912490 6.84887160 4.72053830
2.76187310 2.89590200 3.96203950
3.92012300 5.46740230 4.05143820
4.83451500 3.27320840 5.47381530
--------------------------------------------------------------------------------------------------------
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 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. 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 2267
Maximum index for augmentation-charges 4056 (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 : 912
total energy-change (2. order) : 0.7992756E+03 (-0.2597720E+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 = 1906.79653362
-Hartree energ DENC = -7397.84149783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.72034024
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00011395
eigenvalues EBANDS = -458.21374452
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 799.27561412 eV
energy without entropy = 799.27550017 energy(sigma->0) = 799.27557613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.6976892E+03 (-0.6803326E+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 = 1906.79653362
-Hartree energ DENC = -7397.84149783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.72034024
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00150020
eigenvalues EBANDS = -1155.90431599
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.58642890 eV
energy without entropy = 101.58492869 energy(sigma->0) = 101.58592883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 835
total energy-change (2. order) :-0.1651693E+03 (-0.1648473E+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 = 1906.79653362
-Hartree energ DENC = -7397.84149783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.72034024
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01246050
eigenvalues EBANDS = -1321.08457528
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.58287009 eV
energy without entropy = -63.59533059 energy(sigma->0) = -63.58702359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.4528029E+01 (-0.4511901E+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 = 1906.79653362
-Hartree energ DENC = -7397.84149783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.72034024
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159794
eigenvalues EBANDS = -1325.61174165
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.11089903 eV
energy without entropy = -68.12249697 energy(sigma->0) = -68.11476501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 902
total energy-change (2. order) :-0.5249083E-01 (-0.5235159E-01)
number of electron 75.9999689 magnetization
augmentation part 12.0677095 magnetization
Broyden mixing:
rms(total) = 0.19955E+01 rms(broyden)= 0.19912E+01
rms(prec ) = 0.22795E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1906.79653362
-Hartree energ DENC = -7397.84149783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.72034024
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159649
eigenvalues EBANDS = -1325.66423103
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.16338986 eV
energy without entropy = -68.17498634 energy(sigma->0) = -68.16725535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.4589070E+01 (-0.1877455E+01)
number of electron 75.9999710 magnetization
augmentation part 11.2416882 magnetization
Broyden mixing:
rms(total) = 0.10990E+01 rms(broyden)= 0.10983E+01
rms(prec ) = 0.11488E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2838
1.2838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1906.79653362
-Hartree energ DENC = -7497.28002816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.33071233
PAW double counting = 6597.79007163 -6612.54537670
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1225.41033277
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.57431984 eV
energy without entropy = -63.58591628 energy(sigma->0) = -63.57818532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 931
total energy-change (2. order) : 0.1477112E+00 (-0.9278636E-01)
number of electron 75.9999709 magnetization
augmentation part 11.2105442 magnetization
Broyden mixing:
rms(total) = 0.39844E+00 rms(broyden)= 0.39841E+00
rms(prec ) = 0.43073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3438
1.0640 1.6235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1906.79653362
-Hartree energ DENC = -7509.71431388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22498020
PAW double counting = 8144.15749309 -8157.56593037
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1215.06947149
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.42660861 eV
energy without entropy = -63.43820505 energy(sigma->0) = -63.43047409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.5907007E-03 (-0.8886385E-02)
number of electron 75.9999709 magnetization
augmentation part 11.2129407 magnetization
Broyden mixing:
rms(total) = 0.13546E+00 rms(broyden)= 0.13545E+00
rms(prec ) = 0.15084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5187
2.3745 1.0908 1.0908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1906.79653362
-Hartree energ DENC = -7516.22656534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.66777569
PAW double counting = 8959.68549731 -8972.31836844
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1209.77499097
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.42601791 eV
energy without entropy = -63.43761434 energy(sigma->0) = -63.42988338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.1080051E-01 (-0.1716365E-02)
number of electron 75.9999709 magnetization
augmentation part 11.2085217 magnetization
Broyden mixing:
rms(total) = 0.31269E-01 rms(broyden)= 0.31257E-01
rms(prec ) = 0.37236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5209
2.4317 1.6290 1.0115 1.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1906.79653362
-Hartree energ DENC = -7521.57311599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.00653060
PAW double counting = 9377.80954294 -9390.05986267
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1205.16054714
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.43681842 eV
energy without entropy = -63.44841486 energy(sigma->0) = -63.44068390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.1927040E-02 (-0.4046080E-03)
number of electron 75.9999709 magnetization
augmentation part 11.2069815 magnetization
Broyden mixing:
rms(total) = 0.15113E-01 rms(broyden)= 0.15102E-01
rms(prec ) = 0.19079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4398
2.4757 1.8178 0.9732 0.9732 0.9592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1906.79653362
-Hartree energ DENC = -7522.92295156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.05391593
PAW double counting = 9347.66267155 -9359.88854699
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1203.88446823
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.43874546 eV
energy without entropy = -63.45034190 energy(sigma->0) = -63.44261094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.9571654E-03 (-0.4730380E-04)
number of electron 75.9999709 magnetization
augmentation part 11.2075709 magnetization
Broyden mixing:
rms(total) = 0.71947E-02 rms(broyden)= 0.71927E-02
rms(prec ) = 0.10905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
2.5433 2.1342 1.1483 1.1483 1.0163 0.8302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1906.79653362
-Hartree energ DENC = -7523.29173089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.05926505
PAW double counting = 9330.22783774 -9342.44680831
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1203.52890005
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.43970262 eV
energy without entropy = -63.45129907 energy(sigma->0) = -63.44356810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 857
total energy-change (2. order) :-0.1297154E-02 (-0.2706240E-04)
number of electron 75.9999709 magnetization
augmentation part 11.2079265 magnetization
Broyden mixing:
rms(total) = 0.29315E-02 rms(broyden)= 0.29291E-02
rms(prec ) = 0.60439E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5047
2.7460 2.4219 1.4903 0.9935 0.9935 0.9436 0.9436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1906.79653362
-Hartree energ DENC = -7523.81086990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.06575519
PAW double counting = 9307.99752810 -9320.21688030
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1203.01716672
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.44099978 eV
energy without entropy = -63.45259622 energy(sigma->0) = -63.44486526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 814
total energy-change (2. order) :-0.8694506E-03 (-0.1214564E-04)
number of electron 75.9999709 magnetization
augmentation part 11.2076313 magnetization
Broyden mixing:
rms(total) = 0.28160E-02 rms(broyden)= 0.28153E-02
rms(prec ) = 0.42905E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5573
2.8101 2.3337 2.1619 1.1431 1.1431 1.0314 0.9176 0.9176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1906.79653362
-Hartree energ DENC = -7524.24022311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.07249643
PAW double counting = 9301.86531695 -9314.08703211
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1202.59306124
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.44186923 eV
energy without entropy = -63.45346567 energy(sigma->0) = -63.44573471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 801
total energy-change (2. order) :-0.6291369E-03 (-0.7812564E-05)
number of electron 75.9999709 magnetization
augmentation part 11.2070478 magnetization
Broyden mixing:
rms(total) = 0.11439E-02 rms(broyden)= 0.11432E-02
rms(prec ) = 0.22589E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5991
3.2980 2.5139 2.1993 1.4114 0.9114 1.0538 1.0538 0.9750 0.9750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1906.79653362
-Hartree energ DENC = -7524.58646671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.07771378
PAW double counting = 9308.70564434 -9320.92761202
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1202.25241159
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.44249836 eV
energy without entropy = -63.45409481 energy(sigma->0) = -63.44636384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 723
total energy-change (2. order) :-0.2767399E-03 (-0.2587394E-05)
number of electron 75.9999709 magnetization
augmentation part 11.2074423 magnetization
Broyden mixing:
rms(total) = 0.49555E-03 rms(broyden)= 0.49466E-03
rms(prec ) = 0.12168E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7083
4.2502 2.7002 2.2624 1.7106 1.1601 1.0869 1.0869 0.9467 0.9393 0.9393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1906.79653362
-Hartree energ DENC = -7524.72032233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.07541392
PAW double counting = 9309.18155327 -9321.40083593
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1202.11921788
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.44277510 eV
energy without entropy = -63.45437155 energy(sigma->0) = -63.44664058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) :-0.1858409E-03 (-0.1259131E-05)
number of electron 75.9999709 magnetization
augmentation part 11.2074136 magnetization
Broyden mixing:
rms(total) = 0.39776E-03 rms(broyden)= 0.39752E-03
rms(prec ) = 0.74556E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7719
5.0465 2.6846 2.3916 1.7802 1.3033 1.3033 0.9467 0.9467 1.0839 1.0839
0.9197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1906.79653362
-Hartree energ DENC = -7524.84773716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.07639324
PAW double counting = 9310.15392161 -9322.37379407
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1201.99237840
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.44296094 eV
energy without entropy = -63.45455739 energy(sigma->0) = -63.44682642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 654
total energy-change (2. order) :-0.1071307E-03 (-0.6385015E-06)
number of electron 75.9999709 magnetization
augmentation part 11.2073385 magnetization
Broyden mixing:
rms(total) = 0.26230E-03 rms(broyden)= 0.26215E-03
rms(prec ) = 0.45079E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8871
6.0726 2.9431 2.4426 2.2397 1.6028 1.1540 1.1540 0.9366 0.9366 0.9290
1.1173 1.1173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1906.79653362
-Hartree energ DENC = -7524.90576846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.07749669
PAW double counting = 9310.16029442 -9322.38056409
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1201.93516048
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.44306808 eV
energy without entropy = -63.45466452 energy(sigma->0) = -63.44693356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.5988866E-04 (-0.3452896E-06)
number of electron 75.9999709 magnetization
augmentation part 11.2073745 magnetization
Broyden mixing:
rms(total) = 0.92904E-04 rms(broyden)= 0.92827E-04
rms(prec ) = 0.19994E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9545
6.7054 3.3383 2.5993 2.3581 1.8387 1.1352 1.1352 1.2243 1.2243 0.9354
0.9354 0.9330 1.0461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1906.79653362
-Hartree energ DENC = -7524.91932379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.07702934
PAW double counting = 9309.59985278 -9321.81991398
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1201.92140617
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.44312796 eV
energy without entropy = -63.45472441 energy(sigma->0) = -63.44699344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.2614559E-04 (-0.1560310E-06)
number of electron 75.9999709 magnetization
augmentation part 11.2073880 magnetization
Broyden mixing:
rms(total) = 0.96878E-04 rms(broyden)= 0.96839E-04
rms(prec ) = 0.13588E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9471
7.0196 3.6220 2.6742 2.2960 1.9123 1.3616 1.1672 1.1672 0.9371 0.9371
1.1282 1.1282 0.9204 0.9884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1906.79653362
-Hartree energ DENC = -7524.92375246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.07692504
PAW double counting = 9309.45103008 -9321.67099945
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1201.91699115
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.44315411 eV
energy without entropy = -63.45475055 energy(sigma->0) = -63.44701959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.8542965E-05 (-0.4953942E-07)
number of electron 75.9999709 magnetization
augmentation part 11.2073880 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1906.79653362
-Hartree energ DENC = -7524.92877313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.07710491
PAW double counting = 9309.53463480 -9321.75464905
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1201.91211403
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.44316265 eV
energy without entropy = -63.45475909 energy(sigma->0) = -63.44702813
--------------------------------------------------------------------------------------------------------
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 -96.0598 2 -95.7444 3 -76.7987 4 -86.0946 5 -86.0114
6 -86.1157 7 -85.6443 8 -85.5833 9 -86.2657 10 -85.6386
11 -86.4320 12 -85.7955
E-fermi : -6.2065 XC(G=0): -2.1624 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.7446 2.00000
2 -30.7071 2.00000
3 -30.5916 2.00000
4 -30.0755 2.00000
5 -30.0349 2.00000
6 -29.8460 2.00000
7 -29.7861 2.00000
8 -29.6197 2.00000
9 -29.5602 2.00000
10 -19.9978 2.00000
11 -14.5841 2.00000
12 -14.0102 2.00000
13 -13.9050 2.00000
14 -13.1007 2.00000
15 -12.5078 2.00000
16 -12.3239 2.00000
17 -12.2383 2.00000
18 -12.1755 2.00000
19 -12.1205 2.00000
20 -11.7661 2.00000
21 -11.0337 2.00000
22 -10.9536 2.00000
23 -10.9211 2.00000
24 -10.7208 2.00000
25 -10.6505 2.00000
26 -10.5156 2.00000
27 -10.4992 2.00000
28 -10.4680 2.00000
29 -10.4312 2.00000
30 -10.3109 2.00000
31 -9.9227 2.00000
32 -9.8101 2.00000
33 -9.6857 2.00000
34 -9.5763 2.00000
35 -9.5127 2.00000
36 -9.4727 2.00000
37 -9.3660 2.00000
38 -6.3732 1.99644
39 -1.5540 -0.00000
40 -1.4284 -0.00000
41 -0.7515 0.00000
42 0.3024 0.00000
43 1.2154 0.00000
44 1.3401 0.00000
45 1.4636 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.7455 2.00000
2 -30.7085 2.00000
3 -30.5928 2.00000
4 -30.0769 2.00000
5 -30.0363 2.00000
6 -29.8474 2.00000
7 -29.7875 2.00000
8 -29.6210 2.00000
9 -29.5615 2.00000
10 -19.9981 2.00000
11 -14.5848 2.00000
12 -14.0111 2.00000
13 -13.9058 2.00000
14 -13.1015 2.00000
15 -12.5087 2.00000
16 -12.3250 2.00000
17 -12.2393 2.00000
18 -12.1765 2.00000
19 -12.1215 2.00000
20 -11.7670 2.00000
21 -11.0347 2.00000
22 -10.9549 2.00000
23 -10.9223 2.00000
24 -10.7222 2.00000
25 -10.6515 2.00000
26 -10.5170 2.00000
27 -10.5005 2.00000
28 -10.4694 2.00000
29 -10.4326 2.00000
30 -10.3121 2.00000
31 -9.9244 2.00000
32 -9.8117 2.00000
33 -9.6875 2.00000
34 -9.5780 2.00000
35 -9.5144 2.00000
36 -9.4742 2.00000
37 -9.3676 2.00000
38 -6.3752 2.00080
39 -1.5603 -0.00000
40 -1.4391 -0.00000
41 -0.6949 0.00000
42 0.3354 0.00000
43 0.7577 0.00000
44 1.4815 0.00000
45 1.5191 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -31.7455 2.00000
2 -30.7086 2.00000
3 -30.5926 2.00000
4 -30.0766 2.00000
5 -30.0362 2.00000
6 -29.8482 2.00000
7 -29.7873 2.00000
8 -29.6210 2.00000
9 -29.5616 2.00000
10 -19.9982 2.00000
11 -14.5844 2.00000
12 -14.0108 2.00000
13 -13.9068 2.00000
14 -13.1029 2.00000
15 -12.5174 2.00000
16 -12.3277 2.00000
17 -12.2127 2.00000
18 -12.1761 2.00000
19 -12.1214 2.00000
20 -11.7807 2.00000
21 -11.0187 2.00000
22 -10.9588 2.00000
23 -10.9217 2.00000
24 -10.7245 2.00000
25 -10.6477 2.00000
26 -10.5311 2.00000
27 -10.5061 2.00000
28 -10.4989 2.00000
29 -10.4189 2.00000
30 -10.3042 2.00000
31 -9.9254 2.00000
32 -9.8022 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
19.890 27.759 0.004 0.000 -0.005 0.008 0.001 -0.009
27.759 38.747 0.006 0.000 -0.006 0.011 0.001 -0.012
0.004 0.006 4.384 -0.001 0.002 8.182 -0.001 0.004
0.000 0.000 -0.001 4.387 0.001 -0.001 8.187 0.001
-0.005 -0.006 0.002 0.001 4.386 0.004 0.001 8.185
0.008 0.011 8.182 -0.001 0.004 15.278 -0.002 0.007
0.001 0.001 -0.001 8.187 0.001 -0.002 15.286 0.002
-0.009 -0.012 0.004 0.001 8.185 0.007 0.002 15.283
total augmentation occupancy for first ion, spin component: 1
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1.210 -0.839 5.187 -0.374 0.789 -1.671 0.159 -0.355
0.450 -0.298 -0.374 6.359 0.321 0.159 -2.188 -0.135
-0.841 0.591 0.789 0.321 5.999 -0.356 -0.136 -2.019
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0.337 -0.219 -0.355 -0.135 -2.019 0.150 0.054 0.715
------------------------ 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 -420.49157 3436.45312 -1109.16977 251.63145 4.33494 -175.40819
Hartree 1489.44119 5130.57403 904.91469 131.78875 -27.25636 -156.00440
E(xc) -408.86639 -408.95873 -408.97212 0.37869 0.13996 -0.03225
Local -2148.02371 -9669.38677 -883.15228 -356.35784 38.42989 329.28519
n-local -302.93516 -308.19413 -305.72526 2.88027 3.10299 -0.82296
augment 150.14439 153.10557 150.67671 -3.39028 -1.78511 0.29759
Kinetic 1611.32019 1636.38862 1620.96112 -25.76336 -16.71372 2.64412
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.3324153 -9.9396507 -10.3882712 1.1676669 0.2525877 -0.0408886
in kB -14.9521842 -15.9250829 -16.6438527 1.8708094 0.4046904 -0.0655108
external PRESSURE = -15.8403733 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
-----------------------------------------------------------------------------------------------
0.333E+02 -.338E+02 -.864E+01 -.323E+02 0.332E+02 0.877E+01 -.787E+00 0.659E+00 -.961E-01 0.503E-04 0.741E-05 -.116E-04
0.205E+02 0.604E+02 -.228E+02 -.202E+02 -.610E+02 0.231E+02 -.128E+01 0.460E+00 -.141E+00 0.235E-04 -.218E-05 -.563E-04
-.567E+02 0.143E+02 -.189E+03 0.542E+02 -.286E+02 0.225E+03 0.249E+01 0.144E+02 -.352E+02 0.360E-04 0.252E-03 0.285E-03
0.652E+02 -.209E+03 0.341E+03 -.665E+02 0.236E+03 -.383E+03 0.129E+01 -.274E+02 0.426E+02 0.117E-03 0.572E-04 0.131E-03
-.121E+03 -.179E+03 -.332E+03 0.143E+03 0.205E+03 0.370E+03 -.214E+02 -.260E+02 -.383E+02 -.182E-04 -.241E-03 -.219E-03
0.406E+03 -.659E+01 -.107E+03 -.453E+03 -.906E+01 0.119E+03 0.473E+02 0.156E+02 -.122E+02 0.329E-03 0.577E-05 -.445E-04
0.266E+03 -.693E+02 -.272E+03 -.291E+03 0.106E+03 0.294E+03 0.247E+02 -.366E+02 -.222E+02 0.100E-03 -.851E-05 -.237E-03
0.102E+03 0.220E+03 -.231E+03 -.112E+03 -.261E+03 0.256E+03 0.980E+01 0.412E+02 -.255E+02 0.145E-03 0.205E-04 -.143E-03
-.504E+03 -.136E+03 0.982E+02 0.543E+03 0.151E+03 -.111E+03 -.396E+02 -.147E+02 0.128E+02 0.633E-03 0.258E-03 -.440E-04
0.176E+03 0.126E+03 0.370E+03 -.193E+03 -.130E+03 -.418E+03 0.171E+02 0.460E+01 0.472E+02 0.898E-04 -.855E-04 -.287E-04
0.233E+02 0.126E+03 0.413E+03 -.331E+02 -.151E+03 -.448E+03 0.969E+01 0.247E+02 0.340E+02 -.160E-03 -.190E-03 -.233E-03
-.408E+03 0.983E+02 -.625E+02 0.461E+03 -.905E+02 0.636E+02 -.515E+02 -.773E+01 -.108E+01 -.117E-03 0.653E-05 -.154E-03
-----------------------------------------------------------------------------------------------
0.225E+01 0.107E+02 -.167E+01 -.114E-12 0.128E-12 0.000E+00 -.223E+01 -.107E+02 0.167E+01 0.123E-02 0.801E-04 -.755E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.22441 7.70069 5.25562 0.201102 -0.030399 0.034212
3.29525 3.04916 5.44222 -1.004607 -0.159249 0.158322
4.33046 6.25182 5.17371 0.008695 0.185679 0.057593
3.18420 8.55709 3.92655 0.023976 -0.044685 0.020170
3.88225 8.50801 6.44240 -0.107163 0.138922 0.032182
1.76862 7.21906 5.62796 0.026344 -0.057485 -0.019879
2.51585 4.23683 6.15002 0.041485 -0.087279 0.040268
2.97736 1.71947 6.24638 -0.029470 -0.074371 -0.046429
5.54912 6.84887 4.72054 0.070706 0.036245 0.008006
2.76187 2.89590 3.96204 0.031244 -0.082250 -0.055868
3.92012 5.46740 4.05144 -0.162989 0.087077 -0.243700
4.83452 3.27321 5.47382 0.900677 0.087794 0.015123
-----------------------------------------------------------------------------------
total drift: 0.023161 0.016960 -0.007622
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -63.4431626523 eV
energy without entropy= -63.4547590940 energy(sigma->0) = -63.44702813
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.637 0.943 0.490 2.070
2 0.615 0.968 0.571 2.155
3 1.059 1.842 0.039 2.940
4 1.476 3.745 0.006 5.227
5 1.476 3.747 0.006 5.229
6 1.476 3.746 0.006 5.228
7 1.474 3.753 0.006 5.233
8 1.474 3.752 0.006 5.232
9 1.494 3.643 0.011 5.148
10 1.474 3.752 0.006 5.232
11 1.493 3.650 0.011 5.154
12 1.475 3.761 0.007 5.243
--------------------------------------------------
tot 15.62 37.30 1.16 54.09
total amount of memory used by VASP MPI-rank0 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. 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): 176.491
User time (sec): 175.631
System time (sec): 0.860
Elapsed time (sec): 176.609
Maximum memory used (kb): 908928.
Average memory used (kb): N/A
Minor page faults: 152694
Major page faults: 0
Voluntary context switches: 2274