./iterations/neb0_image09_iter55_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 02:03:24
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 0.324 0.770 0.527- 5 1.58 4 1.58 6 1.58 3 1.81
2 0.329 0.305 0.545- 10 1.58 8 1.58 7 1.58 12 1.59
3 0.433 0.626 0.517- 9 1.43 11 1.44 1 1.81
4 0.319 0.852 0.392- 1 1.58
5 0.386 0.853 0.646- 1 1.58
6 0.178 0.719 0.561- 1 1.58
7 0.253 0.424 0.615- 2 1.58
8 0.297 0.172 0.624- 2 1.58
9 0.556 0.684 0.474- 3 1.43
10 0.276 0.286 0.398- 2 1.58
11 0.387 0.554 0.401- 3 1.44
12 0.486 0.328 0.547- 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)
0.323708460 0.770071490 0.527272900
0.329321320 0.305353780 0.544736410
0.432948800 0.625564240 0.516935380
0.319091980 0.851789750 0.392234580
0.386181280 0.853092390 0.646113220
0.178046890 0.719351350 0.561155110
0.252691190 0.424447890 0.615186460
0.297363600 0.172460310 0.624275130
0.556249210 0.683597160 0.474017190
0.275738420 0.285513380 0.397654740
0.386750310 0.553697480 0.401168820
0.486312260 0.327812570 0.546520800
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)
0.32370846 0.77007149 0.52727290
0.32932132 0.30535378 0.54473641
0.43294880 0.62556424 0.51693538
0.31909198 0.85178975 0.39223458
0.38618128 0.85309239 0.64611322
0.17804689 0.71935135 0.56115511
0.25269119 0.42444789 0.61518646
0.29736360 0.17246031 0.62427513
0.55624921 0.68359716 0.47401719
0.27573842 0.28551338 0.39765474
0.38675031 0.55369748 0.40116882
0.48631226 0.32781257 0.54652080
position of ions in cartesian coordinates (Angst):
3.23708460 7.70071490 5.27272900
3.29321320 3.05353780 5.44736410
4.32948800 6.25564240 5.16935380
3.19091980 8.51789750 3.92234580
3.86181280 8.53092390 6.46113220
1.78046890 7.19351350 5.61155110
2.52691190 4.24447890 6.15186460
2.97363600 1.72460310 6.24275130
5.56249210 6.83597160 4.74017190
2.75738420 2.85513380 3.97654740
3.86750310 5.53697480 4.01168820
4.86312260 3.27812570 5.46520800
--------------------------------------------------------------------------------------------------------
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 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. 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 2270
Maximum index for augmentation-charges 4074 (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) : 0.7986368E+03 (-0.2597301E+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 = 1893.19821888
-Hartree energ DENC = -7385.19413609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.66869632
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.01466597
eigenvalues EBANDS = -457.83522674
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 798.63675506 eV
energy without entropy = 798.65142103 energy(sigma->0) = 798.64164372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.6963157E+03 (-0.6789136E+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 = 1893.19821888
-Hartree energ DENC = -7385.19413609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.66869632
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00224616
eigenvalues EBANDS = -1154.16781714
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.32107678 eV
energy without entropy = 102.31883062 energy(sigma->0) = 102.32032806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 843
total energy-change (2. order) :-0.1659646E+03 (-0.1656590E+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 = 1893.19821888
-Hartree energ DENC = -7385.19413609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.66869632
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01124138
eigenvalues EBANDS = -1320.14137596
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.64348681 eV
energy without entropy = -63.65472819 energy(sigma->0) = -63.64723394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.4479787E+01 (-0.4464286E+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 = 1893.19821888
-Hartree energ DENC = -7385.19413609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.66869632
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01162024
eigenvalues EBANDS = -1324.62154230
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.12327430 eV
energy without entropy = -68.13489454 energy(sigma->0) = -68.12714771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.5746945E-01 (-0.5730773E-01)
number of electron 75.9999731 magnetization
augmentation part 12.0623287 magnetization
Broyden mixing:
rms(total) = 0.19871E+01 rms(broyden)= 0.19828E+01
rms(prec ) = 0.22718E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.19821888
-Hartree energ DENC = -7385.19413609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.66869632
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1324.67898794
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.18074376 eV
energy without entropy = -68.19234018 energy(sigma->0) = -68.18460923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) : 0.4575723E+01 (-0.1878514E+01)
number of electron 75.9999744 magnetization
augmentation part 11.2357006 magnetization
Broyden mixing:
rms(total) = 0.10952E+01 rms(broyden)= 0.10945E+01
rms(prec ) = 0.11450E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2793
1.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.19821888
-Hartree energ DENC = -7484.34669647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.26708756
PAW double counting = 6586.53587392 -6601.27403508
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1224.72957011
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.60502111 eV
energy without entropy = -63.61661750 energy(sigma->0) = -63.60888658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.1469967E+00 (-0.9208929E-01)
number of electron 75.9999745 magnetization
augmentation part 11.2055678 magnetization
Broyden mixing:
rms(total) = 0.39832E+00 rms(broyden)= 0.39829E+00
rms(prec ) = 0.43083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3416
1.0631 1.6201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.19821888
-Hartree energ DENC = -7496.51024699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.14644029
PAW double counting = 8112.58628850 -8125.97090809
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1214.65191722
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.45802443 eV
energy without entropy = -63.46962084 energy(sigma->0) = -63.46188990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) : 0.6658330E-03 (-0.8938059E-02)
number of electron 75.9999745 magnetization
augmentation part 11.2085238 magnetization
Broyden mixing:
rms(total) = 0.13534E+00 rms(broyden)= 0.13533E+00
rms(prec ) = 0.15087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5164
2.3717 1.0887 1.0887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.19821888
-Hartree energ DENC = -7502.97703521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58841412
PAW double counting = 8918.26251682 -8930.86517012
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1209.40840328
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.45735860 eV
energy without entropy = -63.46895499 energy(sigma->0) = -63.46122406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.1082654E-01 (-0.1710184E-02)
number of electron 75.9999745 magnetization
augmentation part 11.2038401 magnetization
Broyden mixing:
rms(total) = 0.31663E-01 rms(broyden)= 0.31651E-01
rms(prec ) = 0.37593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5283
2.4330 1.6551 1.0125 1.0125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.19821888
-Hartree energ DENC = -7508.35537331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.92997538
PAW double counting = 9331.62947532 -9343.85093592
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1204.76364568
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.46818514 eV
energy without entropy = -63.47978154 energy(sigma->0) = -63.47205061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.2050946E-02 (-0.4437391E-03)
number of electron 75.9999745 magnetization
augmentation part 11.2021271 magnetization
Broyden mixing:
rms(total) = 0.15279E-01 rms(broyden)= 0.15267E-01
rms(prec ) = 0.19226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4397
2.4755 1.8204 0.9729 0.9729 0.9571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.19821888
-Hartree energ DENC = -7509.74000734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.97861471
PAW double counting = 9300.09312396 -9312.29042146
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1203.45386504
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.47023609 eV
energy without entropy = -63.48183249 energy(sigma->0) = -63.47410156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.9183034E-03 (-0.5103662E-04)
number of electron 75.9999745 magnetization
augmentation part 11.2028727 magnetization
Broyden mixing:
rms(total) = 0.72609E-02 rms(broyden)= 0.72585E-02
rms(prec ) = 0.10958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
2.5391 2.1163 1.1589 1.1589 1.0184 0.8131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.19821888
-Hartree energ DENC = -7510.06299803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.98205630
PAW double counting = 9283.12852156 -9295.31914684
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1203.14190646
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.47115439 eV
energy without entropy = -63.48275079 energy(sigma->0) = -63.47501986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.1314542E-02 (-0.3081965E-04)
number of electron 75.9999745 magnetization
augmentation part 11.2033828 magnetization
Broyden mixing:
rms(total) = 0.31321E-02 rms(broyden)= 0.31294E-02
rms(prec ) = 0.61756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
2.7368 2.4159 1.4825 0.9928 0.9928 0.9334 0.9334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.19821888
-Hartree energ DENC = -7510.57087444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.98783784
PAW double counting = 9260.85226284 -9273.04348266
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1202.64053158
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.47246893 eV
energy without entropy = -63.48406533 energy(sigma->0) = -63.47633440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 827
total energy-change (2. order) :-0.8446142E-03 (-0.1268612E-04)
number of electron 75.9999745 magnetization
augmentation part 11.2029999 magnetization
Broyden mixing:
rms(total) = 0.29108E-02 rms(broyden)= 0.29101E-02
rms(prec ) = 0.43766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5493
2.8589 2.3694 2.0435 1.1320 1.1320 1.0350 0.9119 0.9119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.19821888
-Hartree energ DENC = -7511.00317150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.99524668
PAW double counting = 9254.68689690 -9266.88098271
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1202.21362200
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.47331355 eV
energy without entropy = -63.48490995 energy(sigma->0) = -63.47717902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 809
total energy-change (2. order) :-0.6294955E-03 (-0.8894336E-05)
number of electron 75.9999745 magnetization
augmentation part 11.2023787 magnetization
Broyden mixing:
rms(total) = 0.12564E-02 rms(broyden)= 0.12556E-02
rms(prec ) = 0.23641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5818
3.2583 2.5060 2.1776 1.3503 0.8983 1.0491 1.0491 0.9739 0.9739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.19821888
-Hartree energ DENC = -7511.35218218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.00066112
PAW double counting = 9261.41099144 -9273.60527668
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1201.87045581
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.47394304 eV
energy without entropy = -63.48553944 energy(sigma->0) = -63.47780851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 739
total energy-change (2. order) :-0.2685467E-03 (-0.2692122E-05)
number of electron 75.9999745 magnetization
augmentation part 11.2028011 magnetization
Broyden mixing:
rms(total) = 0.52373E-03 rms(broyden)= 0.52276E-03
rms(prec ) = 0.12684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6908
4.1777 2.6755 2.2446 1.6819 1.1643 1.0738 1.0738 0.9442 0.9360 0.9360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.19821888
-Hartree energ DENC = -7511.48003474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.99831915
PAW double counting = 9262.28149603 -9274.47311902
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1201.74319208
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.47421159 eV
energy without entropy = -63.48580799 energy(sigma->0) = -63.47807706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) :-0.1828859E-03 (-0.1234049E-05)
number of electron 75.9999745 magnetization
augmentation part 11.2027681 magnetization
Broyden mixing:
rms(total) = 0.42186E-03 rms(broyden)= 0.42155E-03
rms(prec ) = 0.78833E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7574
4.9159 2.7117 2.3977 1.8037 1.2869 1.2869 1.0538 1.0538 0.9520 0.9520
0.9166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.19821888
-Hartree energ DENC = -7511.61155943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.99922941
PAW double counting = 9263.20402843 -9275.39612043
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1201.61229152
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.47439448 eV
energy without entropy = -63.48599088 energy(sigma->0) = -63.47825994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.1144588E-03 (-0.6919184E-06)
number of electron 75.9999745 magnetization
augmentation part 11.2027079 magnetization
Broyden mixing:
rms(total) = 0.28413E-03 rms(broyden)= 0.28400E-03
rms(prec ) = 0.47156E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8605
6.0287 2.9110 2.4527 2.1867 1.5494 1.1222 1.1222 0.9249 0.9249 1.0941
1.0941 0.9146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.19821888
-Hartree energ DENC = -7511.67121195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.00010762
PAW double counting = 9263.31978011 -9275.51205969
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1201.55344410
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.47450894 eV
energy without entropy = -63.48610534 energy(sigma->0) = -63.47837440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.5788006E-04 (-0.3068486E-06)
number of electron 75.9999745 magnetization
augmentation part 11.2027225 magnetization
Broyden mixing:
rms(total) = 0.12655E-03 rms(broyden)= 0.12650E-03
rms(prec ) = 0.24225E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9268
6.5131 3.1522 2.5438 2.4740 1.6336 1.3388 1.3388 1.0987 1.0987 0.9307
0.9307 1.0674 0.9272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.19821888
-Hartree energ DENC = -7511.69084465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.99996433
PAW double counting = 9262.68559871 -9274.87786520
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1201.53373907
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.47456682 eV
energy without entropy = -63.48616322 energy(sigma->0) = -63.47843228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.3587107E-04 (-0.2353929E-06)
number of electron 75.9999745 magnetization
augmentation part 11.2027530 magnetization
Broyden mixing:
rms(total) = 0.14766E-03 rms(broyden)= 0.14756E-03
rms(prec ) = 0.18711E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9299
6.9894 3.6397 2.6543 2.3117 1.9399 1.3846 1.1190 1.1190 1.0900 1.0900
0.9320 0.9320 0.9393 0.8778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.19821888
-Hartree energ DENC = -7511.69437104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.99968134
PAW double counting = 9262.38067994 -9274.57277808
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1201.53013392
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.47460269 eV
energy without entropy = -63.48619909 energy(sigma->0) = -63.47846815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5417688E-05 (-0.4676118E-07)
number of electron 75.9999745 magnetization
augmentation part 11.2027530 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1893.19821888
-Hartree energ DENC = -7511.69863482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.99981221
PAW double counting = 9262.50782766 -9274.69993582
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1201.52599641
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.47460810 eV
energy without entropy = -63.48620450 energy(sigma->0) = -63.47847357
--------------------------------------------------------------------------------------------------------
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 -96.0466 2 -95.7887 3 -76.7804 4 -86.0643 5 -86.0898
6 -86.0709 7 -85.7483 8 -85.6113 9 -86.3060 10 -85.6627
11 -86.3923 12 -85.6314
E-fermi : -6.2260 XC(G=0): -2.1643 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.6913 2.00000
2 -30.7029 2.00000
3 -30.5494 2.00000
4 -30.0877 2.00000
5 -30.0311 2.00000
6 -29.8526 2.00000
7 -29.7112 2.00000
8 -29.6380 2.00000
9 -29.5797 2.00000
10 -20.0293 2.00000
11 -14.5611 2.00000
12 -14.0133 2.00000
13 -13.9051 2.00000
14 -13.0765 2.00000
15 -12.5003 2.00000
16 -12.3431 2.00000
17 -12.2064 2.00000
18 -12.1604 2.00000
19 -12.1106 2.00000
20 -11.7659 2.00000
21 -11.0004 2.00000
22 -10.9606 2.00000
23 -10.9182 2.00000
24 -10.6950 2.00000
25 -10.6434 2.00000
26 -10.5203 2.00000
27 -10.4923 2.00000
28 -10.4584 2.00000
29 -10.4302 2.00000
30 -10.3042 2.00000
31 -9.9237 2.00000
32 -9.8177 2.00000
33 -9.6800 2.00000
34 -9.5710 2.00000
35 -9.5066 2.00000
36 -9.4881 2.00000
37 -9.4079 2.00000
38 -6.3929 1.99667
39 -1.6917 -0.00000
40 -1.4129 -0.00000
41 -0.7431 0.00000
42 0.3217 0.00000
43 1.2068 0.00000
44 1.3516 0.00000
45 1.4783 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.6921 2.00000
2 -30.7043 2.00000
3 -30.5506 2.00000
4 -30.0891 2.00000
5 -30.0325 2.00000
6 -29.8541 2.00000
7 -29.7127 2.00000
8 -29.6393 2.00000
9 -29.5811 2.00000
10 -20.0296 2.00000
11 -14.5618 2.00000
12 -14.0141 2.00000
13 -13.9059 2.00000
14 -13.0774 2.00000
15 -12.5012 2.00000
16 -12.3442 2.00000
17 -12.2075 2.00000
18 -12.1614 2.00000
19 -12.1118 2.00000
20 -11.7667 2.00000
21 -11.0016 2.00000
22 -10.9618 2.00000
23 -10.9194 2.00000
24 -10.6963 2.00000
25 -10.6444 2.00000
26 -10.5214 2.00000
27 -10.4938 2.00000
28 -10.4596 2.00000
29 -10.4316 2.00000
30 -10.3056 2.00000
31 -9.9253 2.00000
32 -9.8195 2.00000
33 -9.6817 2.00000
34 -9.5728 2.00000
35 -9.5079 2.00000
36 -9.4899 2.00000
37 -9.4094 2.00000
38 -6.3944 2.00019
39 -1.6960 -0.00000
40 -1.4261 -0.00000
41 -0.6843 0.00000
42 0.3496 0.00000
43 0.7600 0.00000
44 1.4945 0.00000
45 1.5521 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -31.6921 2.00000
2 -30.7043 2.00000
3 -30.5506 2.00000
4 -30.0887 2.00000
5 -30.0323 2.00000
6 -29.8548 2.00000
7 -29.7127 2.00000
8 -29.6395 2.00000
9 -29.5808 2.00000
10 -20.0297 2.00000
11 -14.5617 2.00000
12 -14.0135 2.00000
13 -13.9070 2.00000
14 -13.0781 2.00000
15 -12.5122 2.00000
16 -12.3413 2.00000
17 -12.1883 2.00000
18 -12.1552 2.00000
19 -12.1118 2.00000
20 -11.7838 2.00000
21 -10.9868 2.00000
22 -10.9659 2.00000
23 -10.9177 2.00000
24 -10.6963 2.00000
25 -10.6405 2.00000
26 -10.5261 2.00000
27 -10.5095 2.00000
28 -10.4893 2.00000
29 -10.4144 2.00000
30 -10.2994 2.00000
31 -9.9273 2.00000
32 -9.8105 2.00000
33 -9.6672 2.00000
34 -9.5720 2.00000
35 -9.5162 2.00000
36 -9.4906 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 27.759 0.005 0.002 -0.004 0.010 0.003 -0.007
27.759 38.746 0.007 0.003 -0.005 0.013 0.005 -0.010
0.005 0.007 4.385 -0.000 0.002 8.183 -0.001 0.004
0.002 0.003 -0.000 4.388 0.001 -0.001 8.187 0.001
-0.004 -0.005 0.002 0.001 4.386 0.004 0.001 8.185
0.010 0.013 8.183 -0.001 0.004 15.280 -0.002 0.007
0.003 0.005 -0.001 8.187 0.001 -0.002 15.288 0.002
-0.007 -0.010 0.004 0.001 8.185 0.007 0.002 15.284
total augmentation occupancy for first ion, spin component: 1
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1.110 -0.781 5.253 -0.283 0.778 -1.697 0.122 -0.353
0.294 -0.204 -0.283 6.459 0.343 0.123 -2.228 -0.144
-0.859 0.605 0.778 0.343 5.958 -0.354 -0.144 -1.999
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0.346 -0.225 -0.353 -0.144 -1.999 0.150 0.057 0.706
------------------------ 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 -421.98153 3402.61662 -1087.44161 237.57533 17.82165 -152.31765
Hartree 1489.78128 5104.73353 917.18991 119.83630 -23.77684 -140.61320
E(xc) -408.72613 -408.93868 -408.88876 0.38857 0.14396 -0.00391
Local -2146.20515 -9612.28668 -915.52759 -330.39950 21.87933 292.66204
n-local -303.43286 -308.36923 -305.16006 2.79762 3.45610 -0.54673
augment 149.93541 153.42097 150.49821 -3.43358 -1.87294 0.01839
Kinetic 1609.49390 1639.06094 1619.11995 -26.26366 -17.84210 0.55318
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0564394 -9.6839018 -10.1313179 0.5010674 -0.1908483 -0.2478706
in kB -17.7143766 -15.5153279 -16.2321678 0.8027988 -0.3057728 -0.3971327
external PRESSURE = -16.4872908 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
-----------------------------------------------------------------------------------------------
0.287E+02 -.403E+02 -.192E+02 -.278E+02 0.392E+02 0.187E+02 -.876E+00 0.107E+01 0.429E+00 0.141E-03 -.155E-03 -.113E-03
0.116E+02 0.532E+02 -.232E+02 -.121E+02 -.544E+02 0.234E+02 0.688E+00 0.109E+01 -.104E+00 -.325E-03 0.132E-03 -.320E-03
-.626E+02 0.243E+02 -.188E+03 0.600E+02 -.406E+02 0.223E+03 0.269E+01 0.163E+02 -.343E+02 -.164E-03 0.115E-03 0.271E-03
0.645E+02 -.214E+03 0.343E+03 -.662E+02 0.240E+03 -.387E+03 0.168E+01 -.260E+02 0.436E+02 0.733E-04 0.567E-04 0.152E-03
-.116E+03 -.179E+03 -.331E+03 0.137E+03 0.206E+03 0.369E+03 -.204E+02 -.269E+02 -.385E+02 -.105E-03 -.469E-03 -.415E-03
0.409E+03 -.655E+01 -.107E+03 -.456E+03 -.992E+01 0.117E+03 0.472E+02 0.165E+02 -.108E+02 0.583E-03 0.672E-04 -.859E-04
0.260E+03 -.674E+02 -.270E+03 -.284E+03 0.105E+03 0.293E+03 0.246E+02 -.372E+02 -.225E+02 0.220E-03 -.186E-04 -.371E-03
0.102E+03 0.218E+03 -.232E+03 -.112E+03 -.260E+03 0.257E+03 0.100E+02 0.417E+02 -.251E+02 0.254E-03 0.368E-03 -.362E-03
-.507E+03 -.130E+03 0.893E+02 0.547E+03 0.144E+03 -.101E+03 -.402E+02 -.142E+02 0.121E+02 0.497E-03 0.146E-03 0.339E-04
0.172E+03 0.124E+03 0.367E+03 -.189E+03 -.131E+03 -.415E+03 0.173E+02 0.651E+01 0.471E+02 0.132E-03 -.286E-04 -.168E-03
0.372E+02 0.128E+03 0.421E+03 -.482E+02 -.151E+03 -.455E+03 0.111E+02 0.225E+02 0.342E+02 -.259E-03 -.192E-03 -.945E-04
-.402E+03 0.949E+02 -.560E+02 0.452E+03 -.876E+02 0.566E+02 -.499E+02 -.726E+01 -.588E+00 -.795E-03 -.923E-05 -.197E-03
-----------------------------------------------------------------------------------------------
-.388E+01 0.590E+01 -.559E+01 -.568E-13 0.853E-13 -.284E-13 0.391E+01 -.590E+01 0.557E+01 0.253E-03 0.111E-04 -.167E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.23708 7.70071 5.27273 -0.025356 -0.041756 -0.064769
3.29321 3.05354 5.44736 0.176057 -0.143387 0.064318
4.32949 6.25564 5.16935 0.045985 0.022819 0.090358
3.19092 8.51790 3.92235 0.069842 0.109440 -0.009525
3.86181 8.53092 6.46113 -0.101966 0.097155 -0.003314
1.78047 7.19351 5.61155 0.062518 -0.009973 0.078779
2.52691 4.24448 6.15186 -0.012788 0.015537 0.062659
2.97364 1.72460 6.24275 -0.007409 -0.171323 0.146186
5.56249 6.83597 4.74017 0.020778 -0.002023 -0.048135
2.75738 2.85513 3.97655 0.016965 0.075816 -0.173804
3.86750 5.53697 4.01169 -0.017121 0.072536 -0.129150
4.86312 3.27813 5.46521 -0.227506 -0.024842 -0.013603
-----------------------------------------------------------------------------------
total drift: 0.029718 -0.004525 -0.016353
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -63.4746081044 eV
energy without entropy= -63.4862045038 energy(sigma->0) = -63.47847357
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.947 0.493 2.078
2 0.613 0.959 0.560 2.132
3 1.060 1.843 0.039 2.941
4 1.476 3.746 0.006 5.229
5 1.476 3.746 0.006 5.229
6 1.476 3.746 0.006 5.228
7 1.474 3.753 0.006 5.234
8 1.474 3.754 0.006 5.234
9 1.494 3.643 0.011 5.148
10 1.474 3.753 0.006 5.233
11 1.494 3.646 0.010 5.150
12 1.475 3.748 0.006 5.229
--------------------------------------------------
tot 15.62 37.28 1.16 54.06
total amount of memory used by VASP MPI-rank0 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. 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): 174.046
User time (sec): 173.226
System time (sec): 0.820
Elapsed time (sec): 174.210
Maximum memory used (kb): 914292.
Average memory used (kb): N/A
Minor page faults: 134189
Major page faults: 0
Voluntary context switches: 2833