./neb0_image08_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 04:36:40
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 0.317 0.766 0.532- 6 1.58 5 1.58 4 1.58 3 1.82
2 0.337 0.308 0.535- 10 1.58 8 1.58 12 1.59 7 1.59
3 0.428 0.622 0.527- 9 1.43 11 1.45 1 1.82
4 0.318 0.843 0.394- 1 1.58
5 0.371 0.857 0.649- 1 1.58
6 0.171 0.717 0.566- 1 1.58
7 0.253 0.431 0.592- 2 1.59
8 0.333 0.196 0.647- 2 1.58
9 0.552 0.685 0.492- 3 1.43
10 0.263 0.260 0.404- 2 1.58
11 0.389 0.557 0.404- 3 1.45
12 0.491 0.331 0.507- 2 1.59
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)
0.316928570 0.766371970 0.531876220
0.336866850 0.307813660 0.535435810
0.428442320 0.622175790 0.526792540
0.318283940 0.842947070 0.393630030
0.371234300 0.856796190 0.649461920
0.171033750 0.717120650 0.565752540
0.253109750 0.430967570 0.591541140
0.332628860 0.195543910 0.647208720
0.552146150 0.684791260 0.491896480
0.263375540 0.259935530 0.403522970
0.389395150 0.557131120 0.403624540
0.490958570 0.331157020 0.506527880
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)
0.31692857 0.76637197 0.53187622
0.33686685 0.30781366 0.53543581
0.42844232 0.62217579 0.52679254
0.31828394 0.84294707 0.39363003
0.37123430 0.85679619 0.64946192
0.17103375 0.71712065 0.56575254
0.25310975 0.43096757 0.59154114
0.33262886 0.19554391 0.64720872
0.55214615 0.68479126 0.49189648
0.26337554 0.25993553 0.40352297
0.38939515 0.55713112 0.40362454
0.49095857 0.33115702 0.50652788
position of ions in cartesian coordinates (Angst):
3.16928570 7.66371970 5.31876220
3.36866850 3.07813660 5.35435810
4.28442320 6.22175790 5.26792540
3.18283940 8.42947070 3.93630030
3.71234300 8.56796190 6.49461920
1.71033750 7.17120650 5.65752540
2.53109750 4.30967570 5.91541140
3.32628860 1.95543910 6.47208720
5.52146150 6.84791260 4.91896480
2.63375540 2.59935530 4.03522970
3.89395150 5.57131120 4.03624540
4.90958570 3.31157020 5.06527880
--------------------------------------------------------------------------------------------------------
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 241668. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1620. 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 2278
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 : 920
total energy-change (2. order) : 0.7913716E+03 (-0.2603934E+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 = 1927.91013685
-Hartree energ DENC = -7421.07771041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.66415625
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00458662
eigenvalues EBANDS = -463.93423950
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 791.37162523 eV
energy without entropy = 791.37621184 energy(sigma->0) = 791.37315410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.6916207E+03 (-0.6758017E+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 = 1927.91013685
-Hartree energ DENC = -7421.07771041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.66415625
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00269572
eigenvalues EBANDS = -1155.56223282
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 99.75091424 eV
energy without entropy = 99.74821852 energy(sigma->0) = 99.75001567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 825
total energy-change (2. order) :-0.1630093E+03 (-0.1624869E+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 = 1927.91013685
-Hartree energ DENC = -7421.07771041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.66415625
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00402505
eigenvalues EBANDS = -1318.57290944
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.25843306 eV
energy without entropy = -63.26245810 energy(sigma->0) = -63.25977474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.4762447E+01 (-0.4752172E+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 = 1927.91013685
-Hartree energ DENC = -7421.07771041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.66415625
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01164721
eigenvalues EBANDS = -1323.34297818
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.02087963 eV
energy without entropy = -68.03252684 energy(sigma->0) = -68.02476203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 907
total energy-change (2. order) :-0.6581413E-01 (-0.6559586E-01)
number of electron 75.9999977 magnetization
augmentation part 12.0596559 magnetization
Broyden mixing:
rms(total) = 0.19767E+01 rms(broyden)= 0.19722E+01
rms(prec ) = 0.22641E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1927.91013685
-Hartree energ DENC = -7421.07771041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.66415625
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1323.40874153
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.08669375 eV
energy without entropy = -68.09829019 energy(sigma->0) = -68.09055923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 865
total energy-change (2. order) : 0.4600685E+01 (-0.1883756E+01)
number of electron 75.9999977 magnetization
augmentation part 11.2285884 magnetization
Broyden mixing:
rms(total) = 0.10880E+01 rms(broyden)= 0.10873E+01
rms(prec ) = 0.11382E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2709
1.2709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1927.91013685
-Hartree energ DENC = -7520.18351387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.26063055
PAW double counting = 6569.96366654 -6584.69971428
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1223.48131514
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48600918 eV
energy without entropy = -63.49760556 energy(sigma->0) = -63.48987464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 897
total energy-change (2. order) : 0.1477521E+00 (-0.9312965E-01)
number of electron 75.9999976 magnetization
augmentation part 11.2009107 magnetization
Broyden mixing:
rms(total) = 0.39830E+00 rms(broyden)= 0.39827E+00
rms(prec ) = 0.43138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3362
1.0601 1.6124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1927.91013685
-Hartree energ DENC = -7531.97638048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.11667850
PAW double counting = 8060.56509944 -8073.93489771
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1213.76299391
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.33825711 eV
energy without entropy = -63.34985352 energy(sigma->0) = -63.34212258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.3473280E-02 (-0.8748139E-02)
number of electron 75.9999976 magnetization
augmentation part 11.2018554 magnetization
Broyden mixing:
rms(total) = 0.13722E+00 rms(broyden)= 0.13721E+00
rms(prec ) = 0.15304E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5153
2.3738 1.0639 1.1082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1927.91013685
-Hartree energ DENC = -7538.49804548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56301126
PAW double counting = 8849.23768237 -8861.82727212
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1208.46439690
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.33478383 eV
energy without entropy = -63.34638023 energy(sigma->0) = -63.33864929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.1059352E-01 (-0.1782037E-02)
number of electron 75.9999977 magnetization
augmentation part 11.1979564 magnetization
Broyden mixing:
rms(total) = 0.32223E-01 rms(broyden)= 0.32210E-01
rms(prec ) = 0.38496E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5344
2.4229 1.6851 1.0147 1.0147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1927.91013685
-Hartree energ DENC = -7543.74231026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.89821461
PAW double counting = 9260.07239566 -9272.26537736
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1203.96253704
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.34537735 eV
energy without entropy = -63.35697376 energy(sigma->0) = -63.34924282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.2133081E-02 (-0.5254104E-03)
number of electron 75.9999976 magnetization
augmentation part 11.1956331 magnetization
Broyden mixing:
rms(total) = 0.15283E-01 rms(broyden)= 0.15271E-01
rms(prec ) = 0.19599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4376
2.4728 1.8226 0.9708 0.9708 0.9511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1927.91013685
-Hartree energ DENC = -7545.16352161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.95023533
PAW double counting = 9224.38024917 -9236.55064658
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1202.61806379
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.34751043 eV
energy without entropy = -63.35910685 energy(sigma->0) = -63.35137590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.8939484E-03 (-0.6415106E-04)
number of electron 75.9999976 magnetization
augmentation part 11.1965880 magnetization
Broyden mixing:
rms(total) = 0.74170E-02 rms(broyden)= 0.74141E-02
rms(prec ) = 0.11421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4573
2.5295 2.0662 1.1603 1.1603 1.0014 0.8262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1927.91013685
-Hartree energ DENC = -7545.41123171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.95186675
PAW double counting = 9209.87348627 -9222.03512538
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1202.38163735
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.34840438 eV
energy without entropy = -63.36000079 energy(sigma->0) = -63.35226985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.1388057E-02 (-0.3656261E-04)
number of electron 75.9999976 magnetization
augmentation part 11.1971883 magnetization
Broyden mixing:
rms(total) = 0.32143E-02 rms(broyden)= 0.32112E-02
rms(prec ) = 0.65518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4912
2.7498 2.3976 1.4665 1.0034 1.0034 0.9087 0.9087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1927.91013685
-Hartree energ DENC = -7545.85166014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.95684903
PAW double counting = 9188.91363568 -9201.07497634
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1201.94787771
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.34979244 eV
energy without entropy = -63.36138885 energy(sigma->0) = -63.35365791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 827
total energy-change (2. order) :-0.9769221E-03 (-0.1339426E-04)
number of electron 75.9999976 magnetization
augmentation part 11.1967920 magnetization
Broyden mixing:
rms(total) = 0.31945E-02 rms(broyden)= 0.31938E-02
rms(prec ) = 0.47251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5363
2.8856 2.4123 1.9097 1.1244 1.1244 1.0108 0.9115 0.9115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1927.91013685
-Hartree energ DENC = -7546.24956576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96411608
PAW double counting = 9181.17702014 -9193.34134364
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1201.55523322
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.35076936 eV
energy without entropy = -63.36236577 energy(sigma->0) = -63.35463483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 873
total energy-change (2. order) :-0.7629278E-03 (-0.1385341E-04)
number of electron 75.9999976 magnetization
augmentation part 11.1960429 magnetization
Broyden mixing:
rms(total) = 0.15499E-02 rms(broyden)= 0.15488E-02
rms(prec ) = 0.26477E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5815
3.2800 2.4809 2.2607 1.3277 1.0385 1.0385 0.8748 0.9660 0.9660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1927.91013685
-Hartree energ DENC = -7546.55739899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96931424
PAW double counting = 9187.71528249 -9199.88050722
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1201.25245986
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.35153229 eV
energy without entropy = -63.36312870 energy(sigma->0) = -63.35539776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 747
total energy-change (2. order) :-0.3124665E-03 (-0.3201451E-05)
number of electron 75.9999976 magnetization
augmentation part 11.1964595 magnetization
Broyden mixing:
rms(total) = 0.60698E-03 rms(broyden)= 0.60607E-03
rms(prec ) = 0.13637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6744
4.1380 2.6761 2.2353 1.6128 1.1456 1.0568 1.0568 0.9444 0.9393 0.9393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1927.91013685
-Hartree energ DENC = -7546.65322796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96675671
PAW double counting = 9189.76731327 -9201.92974284
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1201.15718098
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.35184475 eV
energy without entropy = -63.36344117 energy(sigma->0) = -63.35571022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) :-0.1869227E-03 (-0.1517296E-05)
number of electron 75.9999976 magnetization
augmentation part 11.1964814 magnetization
Broyden mixing:
rms(total) = 0.44058E-03 rms(broyden)= 0.44012E-03
rms(prec ) = 0.85083E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7458
4.8978 2.6768 2.3341 1.9295 1.1689 1.1689 1.0997 1.0997 0.9512 0.9512
0.9263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1927.91013685
-Hartree energ DENC = -7546.75000696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96686426
PAW double counting = 9190.13501661 -9202.29786831
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1201.06027433
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.35203168 eV
energy without entropy = -63.36362809 energy(sigma->0) = -63.35589715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.1225043E-03 (-0.7582145E-06)
number of electron 75.9999976 magnetization
augmentation part 11.1964806 magnetization
Broyden mixing:
rms(total) = 0.23833E-03 rms(broyden)= 0.23821E-03
rms(prec ) = 0.47535E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8607
6.0001 2.9659 2.4658 2.1507 1.5770 1.1042 1.1042 0.9346 0.9346 0.9070
1.0922 1.0922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1927.91013685
-Hartree energ DENC = -7546.79587368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96727306
PAW double counting = 9190.17906177 -9202.34182071
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1201.01503166
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.35215418 eV
energy without entropy = -63.36375059 energy(sigma->0) = -63.35601965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.6832544E-04 (-0.4193270E-06)
number of electron 75.9999976 magnetization
augmentation part 11.1964567 magnetization
Broyden mixing:
rms(total) = 0.12530E-03 rms(broyden)= 0.12523E-03
rms(prec ) = 0.25264E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9363
6.5980 3.1802 2.7022 2.3707 1.7613 1.2284 1.2284 1.0878 1.0878 1.1361
0.9348 0.9348 0.9216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1927.91013685
-Hartree energ DENC = -7546.82049780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96753124
PAW double counting = 9189.82601167 -9201.98901001
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1200.99049465
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.35222251 eV
energy without entropy = -63.36381892 energy(sigma->0) = -63.35608798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.3861662E-04 (-0.2468547E-06)
number of electron 75.9999976 magnetization
augmentation part 11.1964647 magnetization
Broyden mixing:
rms(total) = 0.11793E-03 rms(broyden)= 0.11788E-03
rms(prec ) = 0.15650E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9273
6.9359 3.6108 2.6779 2.2774 1.9587 1.4604 1.1015 1.1015 1.0906 1.0906
0.9392 0.9392 0.9193 0.8791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1927.91013685
-Hartree energ DENC = -7546.82553214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96741234
PAW double counting = 9189.49339446 -9201.65630529
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1200.98546754
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.35226112 eV
energy without entropy = -63.36385754 energy(sigma->0) = -63.35612659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6612746E-05 (-0.5589876E-07)
number of electron 75.9999976 magnetization
augmentation part 11.1964647 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1927.91013685
-Hartree energ DENC = -7546.82805081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96743797
PAW double counting = 9189.62181739 -9201.78469111
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1200.98301822
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.35226774 eV
energy without entropy = -63.36386415 energy(sigma->0) = -63.35613321
--------------------------------------------------------------------------------------------------------
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 -96.0655 2 -95.8281 3 -76.8518 4 -86.0582 5 -86.0638
6 -86.0833 7 -85.7057 8 -85.5423 9 -86.3469 10 -85.6554
11 -86.3884 12 -85.6464
E-fermi : -6.3394 XC(G=0): -2.1573 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.7089 2.00000
2 -30.7032 2.00000
3 -30.5088 2.00000
4 -30.0594 2.00000
5 -30.0425 2.00000
6 -29.8560 2.00000
7 -29.6959 2.00000
8 -29.6158 2.00000
9 -29.4992 2.00000
10 -20.0729 2.00000
11 -14.5495 2.00000
12 -14.0152 2.00000
13 -13.8996 2.00000
14 -13.0778 2.00000
15 -12.5487 2.00000
16 -12.3287 2.00000
17 -12.1978 2.00000
18 -12.1728 2.00000
19 -12.0858 2.00000
20 -11.7758 2.00000
21 -11.0162 2.00000
22 -10.9429 2.00000
23 -10.9394 2.00000
24 -10.7328 2.00000
25 -10.5246 2.00000
26 -10.5078 2.00000
27 -10.4627 2.00000
28 -10.4506 2.00000
29 -10.4220 2.00000
30 -10.2825 2.00000
31 -9.9146 2.00000
32 -9.8080 2.00000
33 -9.7296 2.00000
34 -9.5776 2.00000
35 -9.5032 2.00000
36 -9.4032 2.00000
37 -9.3178 2.00000
38 -6.5062 1.99651
39 -1.8226 -0.00000
40 -1.4691 -0.00000
41 -0.7604 0.00000
42 0.2937 0.00000
43 1.1931 0.00000
44 1.3795 0.00000
45 1.4067 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.7099 2.00000
2 -30.7043 2.00000
3 -30.5098 2.00000
4 -30.0608 2.00000
5 -30.0440 2.00000
6 -29.8574 2.00000
7 -29.6974 2.00000
8 -29.6173 2.00000
9 -29.5006 2.00000
10 -20.0732 2.00000
11 -14.5503 2.00000
12 -14.0160 2.00000
13 -13.9006 2.00000
14 -13.0786 2.00000
15 -12.5497 2.00000
16 -12.3297 2.00000
17 -12.1986 2.00000
18 -12.1736 2.00000
19 -12.0869 2.00000
20 -11.7768 2.00000
21 -11.0175 2.00000
22 -10.9442 2.00000
23 -10.9405 2.00000
24 -10.7343 2.00000
25 -10.5258 2.00000
26 -10.5089 2.00000
27 -10.4640 2.00000
28 -10.4521 2.00000
29 -10.4234 2.00000
30 -10.2838 2.00000
31 -9.9162 2.00000
32 -9.8096 2.00000
33 -9.7308 2.00000
34 -9.5788 2.00000
35 -9.5049 2.00000
36 -9.4047 2.00000
37 -9.3196 2.00000
38 -6.5078 2.00006
39 -1.8259 -0.00000
40 -1.4827 -0.00000
41 -0.7036 0.00000
42 0.3125 0.00000
43 0.7764 0.00000
44 1.4703 0.00000
45 1.5444 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -31.7098 2.00000
2 -30.7045 2.00000
3 -30.5099 2.00000
4 -30.0601 2.00000
5 -30.0439 2.00000
6 -29.8580 2.00000
7 -29.6973 2.00000
8 -29.6172 2.00000
9 -29.5007 2.00000
10 -20.0733 2.00000
11 -14.5503 2.00000
12 -14.0138 2.00000
13 -13.9021 2.00000
14 -13.0787 2.00000
15 -12.5587 2.00000
16 -12.3300 2.00000
17 -12.1753 2.00000
18 -12.1737 2.00000
19 -12.0900 2.00000
20 -11.7871 2.00000
21 -11.0091 2.00000
22 -10.9498 2.00000
23 -10.9389 2.00000
24 -10.7345 2.00000
25 -10.5329 2.00000
26 -10.5121 2.00000
27 -10.4722 2.00000
28 -10.4616 2.00000
29 -10.4096 2.00000
30 -10.2825 2.00000
31 -9.9158 2.00000
32 -9.8085 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
19.891 27.761 0.004 0.001 -0.003 0.007 0.001 -0.006
27.761 38.750 0.005 0.001 -0.005 0.009 0.001 -0.009
0.004 0.005 4.385 -0.000 0.002 8.183 -0.000 0.004
0.001 0.001 -0.000 4.388 0.000 -0.000 8.188 0.001
-0.003 -0.005 0.002 0.000 4.386 0.004 0.001 8.185
0.007 0.009 8.183 -0.000 0.004 15.280 -0.001 0.007
0.001 0.001 -0.000 8.188 0.001 -0.001 15.288 0.001
-0.006 -0.009 0.004 0.001 8.185 0.007 0.001 15.284
total augmentation occupancy for first ion, spin component: 1
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1.204 -0.834 5.233 -0.168 0.809 -1.690 0.072 -0.366
0.258 -0.173 -0.168 6.499 0.120 0.073 -2.245 -0.053
-0.984 0.680 0.809 0.120 5.885 -0.367 -0.053 -1.971
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0.397 -0.254 -0.366 -0.053 -1.971 0.155 0.021 0.696
------------------------ 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 -364.71259 3391.17460 -1098.55665 180.63880 45.71433 -152.15256
Hartree 1540.05053 5107.44662 899.33431 83.28873 3.38496 -133.96383
E(xc) -408.67011 -408.87102 -408.79072 0.36432 0.13593 -0.00814
Local -2254.06860 -9605.73467 -883.97309 -238.80282 -33.39105 285.69040
n-local -303.05452 -309.20165 -304.55488 2.20488 3.19094 -0.72269
augment 149.91559 153.70869 150.11352 -3.10397 -1.82639 0.08830
Kinetic 1609.45694 1641.83653 1615.67316 -23.37311 -17.57648 0.95506
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0041247 -9.5622552 -10.6757132 1.2168518 -0.3677697 -0.1134682
in kB -17.6305591 -15.3204285 -17.1043857 1.9496124 -0.5892323 -0.1817962
external PRESSURE = -16.6851244 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
-----------------------------------------------------------------------------------------------
0.320E+02 -.409E+02 -.223E+02 -.314E+02 0.403E+02 0.222E+02 -.527E+00 0.667E+00 0.353E-01 0.916E-04 -.828E-04 -.136E-03
0.998E+01 0.558E+02 -.160E+02 -.104E+02 -.576E+02 0.165E+02 0.287E+00 0.161E+01 -.386E+00 -.119E-03 0.307E-04 -.257E-03
-.549E+02 0.275E+02 -.205E+03 0.509E+02 -.460E+02 0.238E+03 0.411E+01 0.186E+02 -.334E+02 -.183E-04 0.130E-03 0.324E-03
0.610E+02 -.216E+03 0.348E+03 -.605E+02 0.241E+03 -.393E+03 -.448E+00 -.244E+02 0.446E+02 0.603E-04 0.176E-03 -.218E-04
-.888E+02 -.192E+03 -.328E+03 0.106E+03 0.221E+03 0.366E+03 -.174E+02 -.294E+02 -.380E+02 0.359E-04 -.319E-03 -.130E-03
0.414E+03 -.106E+02 -.108E+03 -.461E+03 -.551E+01 0.119E+03 0.474E+02 0.160E+02 -.111E+02 0.166E-03 -.299E-04 0.306E-04
0.283E+03 -.455E+02 -.230E+03 -.309E+03 0.825E+02 0.248E+03 0.269E+02 -.372E+02 -.174E+02 0.143E-03 0.173E-03 -.284E-03
0.249E+02 0.202E+03 -.302E+03 -.258E+02 -.237E+03 0.337E+03 0.822E+00 0.349E+02 -.354E+02 0.815E-04 0.363E-04 -.232E-03
-.512E+03 -.144E+03 0.466E+02 0.552E+03 0.159E+03 -.564E+02 -.403E+02 -.154E+02 0.979E+01 0.627E-03 0.190E-03 0.670E-04
0.209E+03 0.155E+03 0.330E+03 -.232E+03 -.170E+03 -.372E+03 0.235E+02 0.149E+02 0.418E+02 0.121E-03 -.905E-05 -.196E-03
0.216E+02 0.109E+03 0.442E+03 -.300E+02 -.129E+03 -.477E+03 0.832E+01 0.199E+02 0.354E+02 -.173E-03 -.138E-03 -.142E-03
-.403E+03 0.107E+03 0.398E+02 0.452E+03 -.995E+02 -.489E+02 -.491E+02 -.685E+01 0.918E+01 -.242E-03 0.172E-03 -.657E-04
-----------------------------------------------------------------------------------------------
-.352E+01 0.653E+01 -.506E+01 0.568E-13 0.000E+00 -.639E-13 0.351E+01 -.653E+01 0.504E+01 0.775E-03 0.329E-03 -.104E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.16929 7.66372 5.31876 0.029205 0.085171 -0.017784
3.36867 3.07814 5.35436 -0.122037 -0.177789 0.144138
4.28442 6.22176 5.26793 0.072758 0.147739 -0.050059
3.18284 8.42947 3.93630 0.000702 0.069046 0.036915
3.71234 8.56796 6.49462 0.019817 0.025893 -0.025298
1.71034 7.17121 5.65753 -0.037493 -0.074880 -0.026851
2.53110 4.30968 5.91541 0.227130 -0.228705 0.074292
3.32629 1.95544 6.47209 -0.140297 -0.138244 -0.029555
5.52146 6.84791 4.91896 0.083009 0.026900 0.013691
2.63376 2.59936 4.03523 0.117591 -0.076591 0.016174
3.89395 5.57131 4.03625 -0.027995 0.202236 -0.172424
4.90959 3.31157 5.06528 -0.222389 0.139224 0.036762
-----------------------------------------------------------------------------------
total drift: -0.016252 0.005115 -0.027919
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -63.3522677356 eV
energy without entropy= -63.3638641481 energy(sigma->0) = -63.35613321
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.945 0.491 2.074
2 0.611 0.949 0.549 2.110
3 1.066 1.830 0.038 2.934
4 1.476 3.746 0.006 5.228
5 1.476 3.746 0.006 5.228
6 1.476 3.747 0.006 5.229
7 1.475 3.751 0.006 5.232
8 1.474 3.752 0.006 5.232
9 1.494 3.643 0.011 5.148
10 1.475 3.750 0.006 5.230
11 1.494 3.646 0.010 5.150
12 1.475 3.748 0.006 5.230
--------------------------------------------------
tot 15.63 37.25 1.14 54.03
total amount of memory used by VASP MPI-rank0 241668. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1620. 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): 175.070
User time (sec): 174.158
System time (sec): 0.912
Elapsed time (sec): 175.265
Maximum memory used (kb): 905868.
Average memory used (kb): N/A
Minor page faults: 140233
Major page faults: 0
Voluntary context switches: 2817