./iterations/neb0_image09_iter34_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 00:48:31
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 0.323 0.769 0.525- 5 1.58 6 1.58 4 1.58 3 1.81
2 0.327 0.304 0.544- 8 1.58 7 1.58 10 1.58 12 1.58
3 0.433 0.625 0.517- 11 1.43 9 1.44 1 1.81
4 0.318 0.858 0.393- 1 1.58
5 0.388 0.851 0.643- 1 1.58
6 0.177 0.723 0.564- 1 1.58
7 0.251 0.423 0.615- 2 1.58
8 0.298 0.172 0.626- 2 1.58
9 0.555 0.685 0.471- 3 1.44
10 0.277 0.292 0.395- 2 1.58
11 0.394 0.544 0.406- 3 1.43
12 0.484 0.327 0.547- 2 1.58
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)
0.322881830 0.769279330 0.524596230
0.327144390 0.303910290 0.544429290
0.432800140 0.625111730 0.517482710
0.318442550 0.857526650 0.393263360
0.387632310 0.850526450 0.643226310
0.176721390 0.723129990 0.564049120
0.251429590 0.423235530 0.614813250
0.298385230 0.171817380 0.625531110
0.554640590 0.685424920 0.471454830
0.276941850 0.291656280 0.395191480
0.393585260 0.544159780 0.405981110
0.483798610 0.326973450 0.547251940
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)
0.32288183 0.76927933 0.52459623
0.32714439 0.30391029 0.54442929
0.43280014 0.62511173 0.51748271
0.31844255 0.85752665 0.39326336
0.38763231 0.85052645 0.64322631
0.17672139 0.72312999 0.56404912
0.25142959 0.42323553 0.61481325
0.29838523 0.17181738 0.62553111
0.55464059 0.68542492 0.47145483
0.27694185 0.29165628 0.39519148
0.39358526 0.54415978 0.40598111
0.48379861 0.32697345 0.54725194
position of ions in cartesian coordinates (Angst):
3.22881830 7.69279330 5.24596230
3.27144390 3.03910290 5.44429290
4.32800140 6.25111730 5.17482710
3.18442550 8.57526650 3.93263360
3.87632310 8.50526450 6.43226310
1.76721390 7.23129990 5.64049120
2.51429590 4.23235530 6.14813250
2.98385230 1.71817380 6.25531110
5.54640590 6.85424920 4.71454830
2.76941850 2.91656280 3.95191480
3.93585260 5.44159780 4.05981110
4.83798610 3.26973450 5.47251940
--------------------------------------------------------------------------------------------------------
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 241664. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1616. 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 2268
Maximum index for augmentation-charges 4065 (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) : 0.7990521E+03 (-0.2597104E+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 = 1904.17397786
-Hartree energ DENC = -7395.98714721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.68743465
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00217319
eigenvalues EBANDS = -457.63817116
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 799.05213599 eV
energy without entropy = 799.04996280 energy(sigma->0) = 799.05141159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6981878E+03 (-0.6810576E+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 = 1904.17397786
-Hartree energ DENC = -7395.98714721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.68743465
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00148576
eigenvalues EBANDS = -1155.82526343
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.86435628 eV
energy without entropy = 100.86287052 energy(sigma->0) = 100.86386103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 827
total energy-change (2. order) :-0.1644170E+03 (-0.1640771E+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 = 1904.17397786
-Hartree energ DENC = -7395.98714721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.68743465
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01296726
eigenvalues EBANDS = -1320.25374393
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.55264271 eV
energy without entropy = -63.56560997 energy(sigma->0) = -63.55696513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.4555252E+01 (-0.4537462E+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 = 1904.17397786
-Hartree energ DENC = -7395.98714721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.68743465
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159835
eigenvalues EBANDS = -1324.80762723
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.10789492 eV
energy without entropy = -68.11949328 energy(sigma->0) = -68.11176104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 902
total energy-change (2. order) :-0.5453186E-01 (-0.5437857E-01)
number of electron 75.9999642 magnetization
augmentation part 12.0644940 magnetization
Broyden mixing:
rms(total) = 0.19900E+01 rms(broyden)= 0.19858E+01
rms(prec ) = 0.22753E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.17397786
-Hartree energ DENC = -7395.98714721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.68743465
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159649
eigenvalues EBANDS = -1324.86215722
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.16242678 eV
energy without entropy = -68.17402327 energy(sigma->0) = -68.16629228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.4597154E+01 (-0.1877696E+01)
number of electron 75.9999664 magnetization
augmentation part 11.2374732 magnetization
Broyden mixing:
rms(total) = 0.10958E+01 rms(broyden)= 0.10951E+01
rms(prec ) = 0.11459E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2802
1.2802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.17397786
-Hartree energ DENC = -7495.29121721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.28997972
PAW double counting = 6589.64762028 -6604.39452106
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1224.73521243
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.56527260 eV
energy without entropy = -63.57686905 energy(sigma->0) = -63.56913808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.1480469E+00 (-0.9431333E-01)
number of electron 75.9999663 magnetization
augmentation part 11.2066331 magnetization
Broyden mixing:
rms(total) = 0.39864E+00 rms(broyden)= 0.39861E+00
rms(prec ) = 0.43114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3425
1.0644 1.6206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.17397786
-Hartree energ DENC = -7507.54824725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17313631
PAW double counting = 8120.40578259 -8133.80108097
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1214.56489450
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.41722573 eV
energy without entropy = -63.42882218 energy(sigma->0) = -63.42109122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) : 0.1084136E-02 (-0.9028697E-02)
number of electron 75.9999663 magnetization
augmentation part 11.2096185 magnetization
Broyden mixing:
rms(total) = 0.13537E+00 rms(broyden)= 0.13537E+00
rms(prec ) = 0.15099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5144
2.3669 1.0882 1.0882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.17397786
-Hartree energ DENC = -7514.00480645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61284137
PAW double counting = 8929.23369590 -8941.84702083
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1209.32892968
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.41614160 eV
energy without entropy = -63.42773804 energy(sigma->0) = -63.42000708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.1056081E-01 (-0.1742247E-02)
number of electron 75.9999663 magnetization
augmentation part 11.2049681 magnetization
Broyden mixing:
rms(total) = 0.31444E-01 rms(broyden)= 0.31432E-01
rms(prec ) = 0.37631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5179
2.4327 1.6218 1.0086 1.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.17397786
-Hartree energ DENC = -7519.34655557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.95151556
PAW double counting = 9342.27883875 -9354.51266453
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1204.71591471
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.42670240 eV
energy without entropy = -63.43829885 energy(sigma->0) = -63.43056789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.2040482E-02 (-0.4315704E-03)
number of electron 75.9999663 magnetization
augmentation part 11.2033625 magnetization
Broyden mixing:
rms(total) = 0.15346E-01 rms(broyden)= 0.15335E-01
rms(prec ) = 0.19471E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4388
2.4744 1.8085 0.9747 0.9747 0.9619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.17397786
-Hartree energ DENC = -7520.72109945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.00088715
PAW double counting = 9314.26086239 -9326.46889272
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1203.41857836
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.42874289 eV
energy without entropy = -63.44033934 energy(sigma->0) = -63.43260837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.1002098E-02 (-0.5309557E-04)
number of electron 75.9999663 magnetization
augmentation part 11.2040408 magnetization
Broyden mixing:
rms(total) = 0.72171E-02 rms(broyden)= 0.72147E-02
rms(prec ) = 0.11138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4601
2.5368 2.1140 1.1299 1.1299 0.8429 1.0070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.17397786
-Hartree energ DENC = -7521.07837092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.00560650
PAW double counting = 9296.43020222 -9308.63149529
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1203.07376559
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.42974498 eV
energy without entropy = -63.44134143 energy(sigma->0) = -63.43361047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) :-0.1301554E-02 (-0.2656417E-04)
number of electron 75.9999663 magnetization
augmentation part 11.2043879 magnetization
Broyden mixing:
rms(total) = 0.28060E-02 rms(broyden)= 0.28037E-02
rms(prec ) = 0.62192E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4914
2.7150 2.4074 1.4502 0.9923 0.9923 0.9413 0.9413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.17397786
-Hartree energ DENC = -7521.57487084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.01190451
PAW double counting = 9275.05259300 -9287.25453165
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1202.58421965
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.43104654 eV
energy without entropy = -63.44264299 energy(sigma->0) = -63.43491202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 811
total energy-change (2. order) :-0.9292263E-03 (-0.1222101E-04)
number of electron 75.9999663 magnetization
augmentation part 11.2041124 magnetization
Broyden mixing:
rms(total) = 0.28236E-02 rms(broyden)= 0.28229E-02
rms(prec ) = 0.44530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5411
2.8351 2.3629 2.0237 1.1237 1.1237 1.0177 0.9209 0.9209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.17397786
-Hartree energ DENC = -7521.99491713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.01833355
PAW double counting = 9268.48737249 -9280.69186675
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1202.16897602
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.43197577 eV
energy without entropy = -63.44357221 energy(sigma->0) = -63.43584125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 788
total energy-change (2. order) :-0.6870253E-03 (-0.9111694E-05)
number of electron 75.9999663 magnetization
augmentation part 11.2035366 magnetization
Broyden mixing:
rms(total) = 0.11874E-02 rms(broyden)= 0.11867E-02
rms(prec ) = 0.23862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6070
3.3595 2.5223 2.1399 1.3992 0.9200 1.0743 1.0743 0.9867 0.9867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.17397786
-Hartree energ DENC = -7522.33368931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.02337122
PAW double counting = 9274.45454098 -9286.65938586
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1201.83557793
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.43266279 eV
energy without entropy = -63.44425924 energy(sigma->0) = -63.43652827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 742
total energy-change (2. order) :-0.3374854E-03 (-0.3340315E-05)
number of electron 75.9999663 magnetization
augmentation part 11.2039602 magnetization
Broyden mixing:
rms(total) = 0.53677E-03 rms(broyden)= 0.53587E-03
rms(prec ) = 0.12493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7008
4.1712 2.6915 2.2816 1.6832 1.1925 1.0776 1.0776 0.9409 0.9458 0.9458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.17397786
-Hartree energ DENC = -7522.48704555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.02102257
PAW double counting = 9275.54700660 -9287.74897355
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1201.68308845
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.43300028 eV
energy without entropy = -63.44459672 energy(sigma->0) = -63.43686576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 607
total energy-change (2. order) :-0.1826960E-03 (-0.1180325E-05)
number of electron 75.9999663 magnetization
augmentation part 11.2038453 magnetization
Broyden mixing:
rms(total) = 0.42778E-03 rms(broyden)= 0.42756E-03
rms(prec ) = 0.78558E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7607
5.0722 2.6873 2.3502 1.8032 1.2543 1.2543 0.9539 0.9539 1.0723 1.0723
0.8938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.17397786
-Hartree energ DENC = -7522.60918040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.02250566
PAW double counting = 9276.83016178 -9289.03298833
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1201.56175978
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.43318297 eV
energy without entropy = -63.44477942 energy(sigma->0) = -63.43704845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 662
total energy-change (2. order) :-0.1084514E-03 (-0.7366480E-06)
number of electron 75.9999663 magnetization
augmentation part 11.2037754 magnetization
Broyden mixing:
rms(total) = 0.31575E-03 rms(broyden)= 0.31557E-03
rms(prec ) = 0.51356E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8538
5.9112 2.9102 2.3051 2.3051 1.4926 1.1633 1.1633 0.9420 0.9420 0.9171
1.0967 1.0967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.17397786
-Hartree energ DENC = -7522.66152384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.02326265
PAW double counting = 9276.70918218 -9288.91229844
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1201.50999206
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.43329142 eV
energy without entropy = -63.44488787 energy(sigma->0) = -63.43715691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.6322724E-04 (-0.3725858E-06)
number of electron 75.9999663 magnetization
augmentation part 11.2038407 magnetization
Broyden mixing:
rms(total) = 0.10475E-03 rms(broyden)= 0.10463E-03
rms(prec ) = 0.22824E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9665
6.8168 3.3660 2.5808 2.3232 1.9231 1.1303 1.1303 0.9375 0.9375 1.2516
1.1248 1.1248 0.9182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.17397786
-Hartree energ DENC = -7522.66922029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.02254185
PAW double counting = 9276.17660375 -9288.37935927
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1201.50199879
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.43335465 eV
energy without entropy = -63.44495110 energy(sigma->0) = -63.43722013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.3211204E-04 (-0.2101524E-06)
number of electron 75.9999663 magnetization
augmentation part 11.2038463 magnetization
Broyden mixing:
rms(total) = 0.12346E-03 rms(broyden)= 0.12340E-03
rms(prec ) = 0.16576E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9382
6.9583 3.5980 2.6271 2.3085 1.8519 1.1973 1.1973 1.2520 1.1558 1.1558
0.9392 0.9392 1.0413 0.9131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.17397786
-Hartree energ DENC = -7522.67752566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.02255920
PAW double counting = 9276.02232368 -9288.22507589
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1201.49374620
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.43338676 eV
energy without entropy = -63.44498321 energy(sigma->0) = -63.43725225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 531
total energy-change (2. order) :-0.8575229E-05 (-0.6443767E-07)
number of electron 75.9999663 magnetization
augmentation part 11.2038463 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.17397786
-Hartree energ DENC = -7522.68299995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.02280946
PAW double counting = 9276.08384768 -9288.28666513
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1201.48846549
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.43339534 eV
energy without entropy = -63.44499179 energy(sigma->0) = -63.43726082
--------------------------------------------------------------------------------------------------------
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 -96.0489 2 -95.7715 3 -76.8480 4 -86.0842 5 -85.9677
6 -86.0685 7 -85.7339 8 -85.7201 9 -86.2847 10 -85.6959
11 -86.4385 12 -85.5280
E-fermi : -6.2666 XC(G=0): -2.1632 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.7215 2.00000
2 -30.6768 2.00000
3 -30.5741 2.00000
4 -30.0369 2.00000
5 -29.9991 2.00000
6 -29.8395 2.00000
7 -29.7133 2.00000
8 -29.7024 2.00000
9 -29.5463 2.00000
10 -20.0714 2.00000
11 -14.5883 2.00000
12 -14.0194 2.00000
13 -13.9051 2.00000
14 -13.1036 2.00000
15 -12.4942 2.00000
16 -12.2837 2.00000
17 -12.2573 2.00000
18 -12.1604 2.00000
19 -12.0933 2.00000
20 -11.7783 2.00000
21 -11.0162 2.00000
22 -10.9271 2.00000
23 -10.8926 2.00000
24 -10.7327 2.00000
25 -10.6391 2.00000
26 -10.5172 2.00000
27 -10.4996 2.00000
28 -10.4583 2.00000
29 -10.3914 2.00000
30 -10.2868 2.00000
31 -9.8829 2.00000
32 -9.8258 2.00000
33 -9.7206 2.00000
34 -9.5694 2.00000
35 -9.5246 2.00000
36 -9.4457 2.00000
37 -9.3797 2.00000
38 -6.4334 1.99640
39 -1.6462 -0.00000
40 -1.5625 -0.00000
41 -0.7552 0.00000
42 0.2583 0.00000
43 1.2075 0.00000
44 1.3522 0.00000
45 1.4352 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.7225 2.00000
2 -30.6782 2.00000
3 -30.5754 2.00000
4 -30.0383 2.00000
5 -30.0005 2.00000
6 -29.8409 2.00000
7 -29.7146 2.00000
8 -29.7035 2.00000
9 -29.5477 2.00000
10 -20.0717 2.00000
11 -14.5891 2.00000
12 -14.0202 2.00000
13 -13.9059 2.00000
14 -13.1044 2.00000
15 -12.4950 2.00000
16 -12.2848 2.00000
17 -12.2583 2.00000
18 -12.1613 2.00000
19 -12.0944 2.00000
20 -11.7793 2.00000
21 -11.0172 2.00000
22 -10.9285 2.00000
23 -10.8937 2.00000
24 -10.7340 2.00000
25 -10.6403 2.00000
26 -10.5187 2.00000
27 -10.5008 2.00000
28 -10.4596 2.00000
29 -10.3929 2.00000
30 -10.2880 2.00000
31 -9.8846 2.00000
32 -9.8275 2.00000
33 -9.7222 2.00000
34 -9.5709 2.00000
35 -9.5262 2.00000
36 -9.4473 2.00000
37 -9.3813 2.00000
38 -6.4354 2.00097
39 -1.6526 -0.00000
40 -1.5715 -0.00000
41 -0.6993 0.00000
42 0.2899 0.00000
43 0.7480 0.00000
44 1.4768 0.00000
45 1.5207 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -31.7225 2.00000
2 -30.6784 2.00000
3 -30.5750 2.00000
4 -30.0381 2.00000
5 -29.9997 2.00000
6 -29.8426 2.00000
7 -29.7146 2.00000
8 -29.7034 2.00000
9 -29.5474 2.00000
10 -20.0718 2.00000
11 -14.5887 2.00000
12 -14.0200 2.00000
13 -13.9069 2.00000
14 -13.1058 2.00000
15 -12.5051 2.00000
16 -12.2912 2.00000
17 -12.2273 2.00000
18 -12.1605 2.00000
19 -12.0928 2.00000
20 -11.7936 2.00000
21 -10.9990 2.00000
22 -10.9391 2.00000
23 -10.8938 2.00000
24 -10.7376 2.00000
25 -10.6402 2.00000
26 -10.5240 2.00000
27 -10.4990 2.00000
28 -10.4848 2.00000
29 -10.3905 2.00000
30 -10.2787 2.00000
31 -9.8859 2.00000
32 -9.8157 2.00000
33 -9.7089 2.00000
34 -9.5787 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
19.889 27.758 0.003 -0.001 -0.004 0.005 -0.001 -0.007
27.758 38.745 0.004 -0.001 -0.005 0.007 -0.002 -0.010
0.003 0.004 4.385 -0.000 0.002 8.182 -0.001 0.004
-0.001 -0.001 -0.000 4.387 0.001 -0.001 8.187 0.001
-0.004 -0.005 0.002 0.001 4.386 0.004 0.001 8.185
0.005 0.007 8.182 -0.001 0.004 15.278 -0.002 0.007
-0.001 -0.002 -0.001 8.187 0.001 -0.002 15.286 0.002
-0.007 -0.010 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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1.284 -0.884 5.275 -0.368 0.690 -1.703 0.157 -0.317
0.550 -0.359 -0.368 6.325 0.298 0.158 -2.175 -0.127
-0.752 0.536 0.690 0.298 5.956 -0.318 -0.127 -2.002
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0.303 -0.198 -0.317 -0.127 -2.002 0.136 0.051 0.708
------------------------ 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 -439.28667 3454.15316 -1110.69723 246.22184 -0.62718 -191.18642
Hartree 1484.14560 5137.03999 901.49788 133.24963 -27.71836 -164.92541
E(xc) -408.77921 -408.90632 -408.92972 0.38468 0.13595 -0.04177
Local -2125.96870 -9691.59708 -878.32865 -353.46962 43.52793 352.92281
n-local -303.81975 -307.44871 -305.54556 2.45827 2.99586 -1.08277
augment 150.32888 152.87513 150.66437 -3.27078 -1.74667 0.45716
Kinetic 1612.58585 1634.45293 1620.90367 -24.78876 -16.23844 3.89276
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.7153650 -9.3522646 -10.3566035 0.7852554 0.3290889 0.0363717
in kB -17.1679149 -14.9839863 -16.5931154 1.2581183 0.5272588 0.0582740
external PRESSURE = -16.2483389 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
-----------------------------------------------------------------------------------------------
0.340E+02 -.288E+02 -.286E+01 -.330E+02 0.286E+02 0.341E+01 -.108E+01 0.411E+00 -.446E+00 0.959E-04 0.316E-04 0.557E-04
0.222E+02 0.631E+02 -.221E+02 -.219E+02 -.633E+02 0.225E+02 0.700E-01 0.432E+00 -.457E+00 0.164E-03 -.240E-04 -.809E-05
-.549E+02 0.125E+02 -.188E+03 0.527E+02 -.265E+02 0.223E+03 0.237E+01 0.140E+02 -.353E+02 0.808E-04 0.253E-03 0.218E-03
0.655E+02 -.207E+03 0.340E+03 -.669E+02 0.236E+03 -.382E+03 0.141E+01 -.284E+02 0.418E+02 0.100E-03 -.831E-05 0.926E-04
-.122E+03 -.180E+03 -.333E+03 0.143E+03 0.206E+03 0.371E+03 -.209E+02 -.263E+02 -.384E+02 0.183E-04 -.197E-03 -.101E-03
0.405E+03 -.631E+01 -.108E+03 -.451E+03 -.833E+01 0.121E+03 0.470E+02 0.146E+02 -.131E+02 0.352E-03 -.949E-05 -.212E-04
0.267E+03 -.711E+02 -.272E+03 -.291E+03 0.109E+03 0.295E+03 0.241E+02 -.375E+02 -.225E+02 0.208E-03 -.384E-04 -.281E-03
0.101E+03 0.219E+03 -.232E+03 -.109E+03 -.261E+03 0.258E+03 0.860E+01 0.418E+02 -.265E+02 0.205E-03 0.138E-04 -.141E-03
-.501E+03 -.137E+03 0.100E+03 0.540E+03 0.152E+03 -.113E+03 -.393E+02 -.146E+02 0.129E+02 0.447E-03 0.131E-03 0.430E-04
0.175E+03 0.126E+03 0.371E+03 -.191E+03 -.130E+03 -.419E+03 0.158E+02 0.331E+01 0.479E+02 0.173E-03 -.787E-04 0.812E-04
0.174E+02 0.124E+03 0.410E+03 -.265E+02 -.149E+03 -.443E+03 0.888E+01 0.255E+02 0.336E+02 -.677E-04 -.609E-04 -.783E-04
-.406E+03 0.999E+02 -.634E+02 0.455E+03 -.924E+02 0.642E+02 -.497E+02 -.758E+01 -.831E+00 -.583E-04 0.111E-04 -.173E-03
-----------------------------------------------------------------------------------------------
0.281E+01 0.143E+02 0.129E+01 -.114E-12 0.142E-12 0.000E+00 -.278E+01 -.143E+02 -.129E+01 0.172E-02 0.237E-04 -.314E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.22882 7.69279 5.24596 -0.129251 0.191224 0.104882
3.27144 3.03910 5.44429 0.440630 0.165004 -0.062000
4.32800 6.25112 5.17483 0.184482 0.014431 -0.154656
3.18443 8.57527 3.93263 0.022189 -0.139726 -0.005950
3.87632 8.50526 6.43226 0.002662 0.152575 0.110021
1.76721 7.23130 5.64049 0.157417 -0.082765 -0.131460
2.51430 4.23236 6.14813 -0.161755 0.071588 0.171432
2.98385 1.71817 6.25531 -0.194283 -0.316005 0.027447
5.54641 6.85425 4.71455 -0.018239 0.000619 0.069131
2.76942 2.91656 3.95191 -0.089920 -0.206503 -0.034718
3.93585 5.44160 4.05981 -0.160066 0.226159 -0.119299
4.83799 3.26973 5.47252 -0.053866 -0.076600 0.025171
-----------------------------------------------------------------------------------
total drift: 0.025916 0.010681 0.000270
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -63.4333953377 eV
energy without entropy= -63.4449917855 energy(sigma->0) = -63.43726082
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.638 0.944 0.490 2.071
2 0.614 0.963 0.565 2.143
3 1.060 1.841 0.039 2.939
4 1.476 3.744 0.006 5.226
5 1.476 3.749 0.006 5.231
6 1.476 3.744 0.006 5.227
7 1.474 3.756 0.006 5.236
8 1.474 3.755 0.006 5.235
9 1.495 3.641 0.010 5.146
10 1.475 3.752 0.006 5.233
11 1.494 3.647 0.010 5.151
12 1.475 3.751 0.006 5.232
--------------------------------------------------
tot 15.62 37.29 1.16 54.07
total amount of memory used by VASP MPI-rank0 241664. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1616. 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): 174.977
User time (sec): 174.118
System time (sec): 0.860
Elapsed time (sec): 175.135
Maximum memory used (kb): 909012.
Average memory used (kb): N/A
Minor page faults: 164914
Major page faults: 0
Voluntary context switches: 4021