./iterations/neb0_image02_iter66_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 02:41:48
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 0.302 0.744 0.542- 6 1.58 5 1.58 4 1.58 3 1.73
2 0.295 0.425 0.534- 7 1.59 8 1.59 10 1.60 3 1.73
3 0.364 0.584 0.527- 9 1.44 1 1.73 2 1.73
4 0.318 0.820 0.404- 1 1.58
5 0.384 0.823 0.652- 1 1.58
6 0.150 0.740 0.583- 1 1.58
7 0.160 0.458 0.610- 2 1.59
8 0.378 0.321 0.621- 2 1.59
9 0.503 0.604 0.494- 3 1.44
10 0.251 0.360 0.395- 2 1.60
11 0.506 0.365 0.399- 12 1.43
12 0.613 0.330 0.486- 11 1.43
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)
0.302309690 0.744494690 0.541888340
0.295375570 0.424679830 0.533980290
0.363932750 0.583823030 0.527049550
0.317980580 0.820162720 0.403596720
0.384274480 0.822646140 0.652303460
0.149541230 0.739863350 0.582513850
0.159755340 0.457651630 0.609985390
0.378250010 0.320678320 0.621302410
0.503118960 0.603783300 0.494497720
0.250685900 0.359727630 0.395144660
0.505877190 0.364903500 0.398631340
0.613302050 0.330337670 0.486376990
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)
0.30230969 0.74449469 0.54188834
0.29537557 0.42467983 0.53398029
0.36393275 0.58382303 0.52704955
0.31798058 0.82016272 0.40359672
0.38427448 0.82264614 0.65230346
0.14954123 0.73986335 0.58251385
0.15975534 0.45765163 0.60998539
0.37825001 0.32067832 0.62130241
0.50311896 0.60378330 0.49449772
0.25068590 0.35972763 0.39514466
0.50587719 0.36490350 0.39863134
0.61330205 0.33033767 0.48637699
position of ions in cartesian coordinates (Angst):
3.02309690 7.44494690 5.41888340
2.95375570 4.24679830 5.33980290
3.63932750 5.83823030 5.27049550
3.17980580 8.20162720 4.03596720
3.84274480 8.22646140 6.52303460
1.49541230 7.39863350 5.82513850
1.59755340 4.57651630 6.09985390
3.78250010 3.20678320 6.21302410
5.03118960 6.03783300 4.94497720
2.50685900 3.59727630 3.95144660
5.05877190 3.64903500 3.98631340
6.13302050 3.30337670 4.86376990
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2270
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.8037374E+03 (-0.2580480E+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 = 1799.67245388
-Hartree energ DENC = -7301.75357865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.56142796
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00004531
eigenvalues EBANDS = -442.55673938
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 803.73738715 eV
energy without entropy = 803.73743247 energy(sigma->0) = 803.73740226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.6956098E+03 (-0.6788471E+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 = 1799.67245388
-Hartree energ DENC = -7301.75357865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.56142796
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00534612
eigenvalues EBANDS = -1138.16118894
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 108.12763678 eV
energy without entropy = 108.13298290 energy(sigma->0) = 108.12941882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1676639E+03 (-0.1668468E+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 = 1799.67245388
-Hartree energ DENC = -7301.75357865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.56142796
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00144948
eigenvalues EBANDS = -1305.83193203
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.53631071 eV
energy without entropy = -59.53776018 energy(sigma->0) = -59.53679387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.5322997E+01 (-0.5307095E+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 = 1799.67245388
-Hartree energ DENC = -7301.75357865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.56142796
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01321537
eigenvalues EBANDS = -1311.16669535
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.85930814 eV
energy without entropy = -64.87252351 energy(sigma->0) = -64.86371326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 857
total energy-change (2. order) :-0.6181518E-01 (-0.6168291E-01)
number of electron 76.0000232 magnetization
augmentation part 11.8786823 magnetization
Broyden mixing:
rms(total) = 0.20550E+01 rms(broyden)= 0.20461E+01
rms(prec ) = 0.23449E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1799.67245388
-Hartree energ DENC = -7301.75357865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.56142796
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01323137
eigenvalues EBANDS = -1311.22852653
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.92112332 eV
energy without entropy = -64.93435469 energy(sigma->0) = -64.92553378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.5168652E+01 (-0.1778446E+01)
number of electron 76.0000209 magnetization
augmentation part 11.1985544 magnetization
Broyden mixing:
rms(total) = 0.10774E+01 rms(broyden)= 0.10767E+01
rms(prec ) = 0.11395E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3542
1.3542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1799.67245388
-Hartree energ DENC = -7387.79454324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.39176700
PAW double counting = 6508.71717473 -6522.80841114
entropy T*S EENTRO = 0.01159714
eigenvalues EBANDS = -1223.67501348
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.75247132 eV
energy without entropy = -59.76406847 energy(sigma->0) = -59.75633704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 883
total energy-change (2. order) : 0.2668151E+00 (-0.1271547E+00)
number of electron 76.0000207 magnetization
augmentation part 11.1510205 magnetization
Broyden mixing:
rms(total) = 0.42227E+00 rms(broyden)= 0.42220E+00
rms(prec ) = 0.45675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4295
1.1036 1.7555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1799.67245388
-Hartree energ DENC = -7402.46426147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.46107108
PAW double counting = 7982.51563341 -7995.57127891
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1210.84337444
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48565627 eV
energy without entropy = -59.49725265 energy(sigma->0) = -59.48952173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2077629E-01 (-0.1782071E-01)
number of electron 76.0000209 magnetization
augmentation part 11.1570475 magnetization
Broyden mixing:
rms(total) = 0.12605E+00 rms(broyden)= 0.12602E+00
rms(prec ) = 0.14280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5124
2.3048 1.1162 1.1162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1799.67245388
-Hartree energ DENC = -7408.85397303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.90862625
PAW double counting = 8791.09833010 -8803.51938634
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1205.51503107
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46487998 eV
energy without entropy = -59.47647643 energy(sigma->0) = -59.46874546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.5247731E-02 (-0.2404808E-02)
number of electron 76.0000208 magnetization
augmentation part 11.1546016 magnetization
Broyden mixing:
rms(total) = 0.34969E-01 rms(broyden)= 0.34892E-01
rms(prec ) = 0.42444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4401
2.3848 1.4485 0.9990 0.9280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1799.67245388
-Hartree energ DENC = -7413.22965361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.18255110
PAW double counting = 9069.53098822 -9081.72705586
entropy T*S EENTRO = 0.01160044
eigenvalues EBANDS = -1201.64351568
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.47012771 eV
energy without entropy = -59.48172815 energy(sigma->0) = -59.47399453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.1953411E-02 (-0.5793023E-03)
number of electron 76.0000207 magnetization
augmentation part 11.1528802 magnetization
Broyden mixing:
rms(total) = 0.17840E-01 rms(broyden)= 0.17834E-01
rms(prec ) = 0.23617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4307
2.3995 1.7637 1.0112 1.0112 0.9681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1799.67245388
-Hartree energ DENC = -7414.42410562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23353102
PAW double counting = 9066.20484939 -9078.37225328
entropy T*S EENTRO = 0.01160615
eigenvalues EBANDS = -1200.53066645
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.47208112 eV
energy without entropy = -59.48368727 energy(sigma->0) = -59.47594984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 783
total energy-change (2. order) :-0.1493704E-02 (-0.1297439E-03)
number of electron 76.0000208 magnetization
augmentation part 11.1540156 magnetization
Broyden mixing:
rms(total) = 0.67082E-02 rms(broyden)= 0.66985E-02
rms(prec ) = 0.12177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4380
2.4025 2.1055 1.1283 0.9870 1.0023 1.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1799.67245388
-Hartree energ DENC = -7415.00326988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.24346480
PAW double counting = 9046.93125518 -9059.08823297
entropy T*S EENTRO = 0.01161308
eigenvalues EBANDS = -1199.97336270
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.47357483 eV
energy without entropy = -59.48518790 energy(sigma->0) = -59.47744585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.1295552E-02 (-0.2455840E-04)
number of electron 76.0000208 magnetization
augmentation part 11.1536532 magnetization
Broyden mixing:
rms(total) = 0.29936E-02 rms(broyden)= 0.29916E-02
rms(prec ) = 0.75266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5165
2.7064 2.4891 1.4564 1.0793 0.9372 0.9734 0.9734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1799.67245388
-Hartree energ DENC = -7415.57768507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.25877845
PAW double counting = 9038.29686410 -9050.45441414
entropy T*S EENTRO = 0.01162345
eigenvalues EBANDS = -1199.41499483
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.47487038 eV
energy without entropy = -59.48649383 energy(sigma->0) = -59.47874486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.1373624E-02 (-0.1916415E-04)
number of electron 76.0000208 magnetization
augmentation part 11.1533904 magnetization
Broyden mixing:
rms(total) = 0.22274E-02 rms(broyden)= 0.22264E-02
rms(prec ) = 0.46212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5045
2.8558 2.4139 1.7825 0.9932 0.9932 1.1557 0.9646 0.8772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1799.67245388
-Hartree energ DENC = -7416.14110729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26927851
PAW double counting = 9031.21865517 -9043.37696475
entropy T*S EENTRO = 0.01163566
eigenvalues EBANDS = -1198.86269898
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.47624400 eV
energy without entropy = -59.48787966 energy(sigma->0) = -59.48012256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.8063951E-03 (-0.1035458E-04)
number of electron 76.0000208 magnetization
augmentation part 11.1533770 magnetization
Broyden mixing:
rms(total) = 0.13865E-02 rms(broyden)= 0.13857E-02
rms(prec ) = 0.29760E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5325
3.0296 2.3083 2.3083 1.2573 0.9693 0.9693 1.0443 1.0443 0.8618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1799.67245388
-Hartree energ DENC = -7416.40358133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27153569
PAW double counting = 9034.44492811 -9046.60192797
entropy T*S EENTRO = 0.01164331
eigenvalues EBANDS = -1198.60460589
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.47705040 eV
energy without entropy = -59.48869371 energy(sigma->0) = -59.48093150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.5596085E-03 (-0.5261372E-05)
number of electron 76.0000208 magnetization
augmentation part 11.1533958 magnetization
Broyden mixing:
rms(total) = 0.70608E-03 rms(broyden)= 0.70424E-03
rms(prec ) = 0.15100E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6919
4.3552 2.6509 2.3365 1.6630 0.9658 0.9658 1.0835 1.0313 1.0313 0.8355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1799.67245388
-Hartree energ DENC = -7416.64456347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27281968
PAW double counting = 9037.15635038 -9049.31247314
entropy T*S EENTRO = 0.01165066
eigenvalues EBANDS = -1198.36635179
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.47761001 eV
energy without entropy = -59.48926067 energy(sigma->0) = -59.48149356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) :-0.1833725E-03 (-0.1644414E-05)
number of electron 76.0000208 magnetization
augmentation part 11.1534200 magnetization
Broyden mixing:
rms(total) = 0.47017E-03 rms(broyden)= 0.46996E-03
rms(prec ) = 0.93805E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7340
4.9266 2.7591 2.3844 1.8948 0.9656 0.9656 1.2056 1.0763 1.0763 0.8450
0.9751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1799.67245388
-Hartree energ DENC = -7416.74924313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27290030
PAW double counting = 9036.97443939 -9049.13066213
entropy T*S EENTRO = 0.01165367
eigenvalues EBANDS = -1198.26183915
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.47779338 eV
energy without entropy = -59.48944705 energy(sigma->0) = -59.48167794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.1560345E-03 (-0.1155018E-05)
number of electron 76.0000208 magnetization
augmentation part 11.1533899 magnetization
Broyden mixing:
rms(total) = 0.27187E-03 rms(broyden)= 0.27152E-03
rms(prec ) = 0.51856E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8436
5.9486 2.8040 2.3750 2.3750 1.5764 0.9601 0.9601 1.2169 1.0380 1.0380
0.8570 0.9736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1799.67245388
-Hartree energ DENC = -7416.78804753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27294088
PAW double counting = 9036.96072001 -9049.11739911
entropy T*S EENTRO = 0.01165393
eigenvalues EBANDS = -1198.22277527
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.47794942 eV
energy without entropy = -59.48960335 energy(sigma->0) = -59.48183406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 591
total energy-change (2. order) :-0.7542069E-04 (-0.4883787E-06)
number of electron 76.0000208 magnetization
augmentation part 11.1533896 magnetization
Broyden mixing:
rms(total) = 0.15836E-03 rms(broyden)= 0.15826E-03
rms(prec ) = 0.28250E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9557
6.7968 3.1468 2.8861 2.4956 1.7318 1.2855 1.2855 0.9637 0.9637 1.0541
1.0541 0.8675 0.8925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1799.67245388
-Hartree energ DENC = -7416.80204077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27289900
PAW double counting = 9036.55877222 -9048.71561242
entropy T*S EENTRO = 0.01165387
eigenvalues EBANDS = -1198.20865441
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.47802484 eV
energy without entropy = -59.48967871 energy(sigma->0) = -59.48190946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.4009984E-04 (-0.2960871E-06)
number of electron 76.0000208 magnetization
augmentation part 11.1533993 magnetization
Broyden mixing:
rms(total) = 0.10901E-03 rms(broyden)= 0.10893E-03
rms(prec ) = 0.14668E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9389
7.1177 3.6535 2.6234 2.3478 1.9350 1.2965 1.2965 0.9658 0.9658 1.0788
1.0788 1.0328 0.8761 0.8761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1799.67245388
-Hartree energ DENC = -7416.80560831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27274704
PAW double counting = 9036.42158185 -9048.57831429
entropy T*S EENTRO = 0.01165373
eigenvalues EBANDS = -1198.20508262
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.47806494 eV
energy without entropy = -59.48971866 energy(sigma->0) = -59.48194951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 475
total energy-change (2. order) :-0.7449476E-05 (-0.6708744E-07)
number of electron 76.0000208 magnetization
augmentation part 11.1533993 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1799.67245388
-Hartree energ DENC = -7416.80696202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27277612
PAW double counting = 9036.66161653 -9048.81831148
entropy T*S EENTRO = 0.01165372
eigenvalues EBANDS = -1198.20380292
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.47807239 eV
energy without entropy = -59.48972610 energy(sigma->0) = -59.48195696
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -95.6092 2 -95.7593 3 -75.1161 4 -85.5982 5 -85.6106
6 -85.7453 7 -85.5824 8 -85.7008 9 -86.1741 10 -85.7171
11 -87.8503 12 -87.5409
E-fermi : -6.3976 XC(G=0): -2.1831 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.4368 2.00000
2 -30.5981 2.00000
3 -30.3031 2.00000
4 -30.2722 2.00000
5 -29.6746 2.00000
6 -29.6680 2.00000
7 -29.5732 2.00000
8 -29.5557 2.00000
9 -27.4165 2.00000
10 -20.6482 2.00000
11 -15.0576 2.00000
12 -14.6475 2.00000
13 -13.9215 2.00000
14 -12.9964 2.00000
15 -12.7631 2.00000
16 -12.4804 2.00000
17 -12.1923 2.00000
18 -12.0845 2.00000
19 -11.9425 2.00000
20 -11.9210 2.00000
21 -11.7506 2.00000
22 -10.9204 2.00000
23 -10.7102 2.00000
24 -10.6176 2.00000
25 -10.5669 2.00000
26 -10.5401 2.00000
27 -10.4924 2.00000
28 -10.3872 2.00000
29 -10.0707 2.00000
30 -9.9832 2.00000
31 -9.8167 2.00000
32 -9.7130 2.00000
33 -9.5231 2.00000
34 -9.4963 2.00000
35 -9.0793 2.00000
36 -8.9946 2.00000
37 -8.6834 2.00000
38 -6.5655 1.99885
39 -5.7596 -0.00006
40 -2.3374 -0.00000
41 -0.6075 0.00000
42 0.8402 0.00000
43 0.9903 0.00000
44 1.3896 0.00000
45 1.4737 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.4380 2.00000
2 -30.5994 2.00000
3 -30.3045 2.00000
4 -30.2735 2.00000
5 -29.6762 2.00000
6 -29.6690 2.00000
7 -29.5745 2.00000
8 -29.5571 2.00000
9 -27.4181 2.00000
10 -20.6485 2.00000
11 -15.0586 2.00000
12 -14.6481 2.00000
13 -13.9224 2.00000
14 -12.9972 2.00000
15 -12.7640 2.00000
16 -12.4812 2.00000
17 -12.1935 2.00000
18 -12.0853 2.00000
19 -11.9435 2.00000
20 -11.9219 2.00000
21 -11.7517 2.00000
22 -10.9217 2.00000
23 -10.7117 2.00000
24 -10.6190 2.00000
25 -10.5684 2.00000
26 -10.5413 2.00000
27 -10.4940 2.00000
28 -10.3883 2.00000
29 -10.0724 2.00000
30 -9.9847 2.00000
31 -9.8180 2.00000
32 -9.7145 2.00000
33 -9.5247 2.00000
34 -9.4978 2.00000
35 -9.0819 2.00000
36 -8.9970 2.00000
37 -8.6853 2.00000
38 -6.5670 2.00212
39 -5.7638 -0.00007
40 -2.3462 -0.00000
41 -0.5431 0.00000
42 0.7360 0.00000
43 0.9077 0.00000
44 1.3548 0.00000
45 1.5299 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.4381 2.00000
2 -30.5995 2.00000
3 -30.3041 2.00000
4 -30.2732 2.00000
5 -29.6762 2.00000
6 -29.6693 2.00000
7 -29.5746 2.00000
8 -29.5572 2.00000
9 -27.4181 2.00000
10 -20.6484 2.00000
11 -15.0586 2.00000
12 -14.6484 2.00000
13 -13.9221 2.00000
14 -12.9969 2.00000
15 -12.7640 2.00000
16 -12.4814 2.00000
17 -12.1936 2.00000
18 -12.0837 2.00000
19 -11.9453 2.00000
20 -11.9224 2.00000
21 -11.7517 2.00000
22 -10.9218 2.00000
23 -10.7081 2.00000
24 -10.6182 2.00000
25 -10.5646 2.00000
26 -10.5418 2.00000
27 -10.5000 2.00000
28 -10.3888 2.00000
29 -10.0730 2.00000
30 -9.9853 2.00000
31 -9.8174 2.00000
32 -9.7151 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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--------------------------------------------------------------------------------------------------------
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
19.837 27.685 0.005 0.000 -0.001 0.010 0.001 -0.002
27.685 38.643 0.008 0.001 -0.001 0.014 0.001 -0.003
0.005 0.008 4.376 -0.000 0.001 8.166 -0.000 0.002
0.000 0.001 -0.000 4.378 -0.000 -0.000 8.169 -0.001
-0.001 -0.001 0.001 -0.000 4.380 0.002 -0.001 8.172
0.010 0.014 8.166 -0.000 0.002 15.247 -0.001 0.003
0.001 0.001 -0.000 8.169 -0.001 -0.001 15.253 -0.001
-0.002 -0.003 0.002 -0.001 8.172 0.003 -0.001 15.259
total augmentation occupancy for first ion, spin component: 1
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0.975 -0.723 5.604 -0.055 0.319 -1.794 0.030 -0.161
0.113 -0.082 -0.055 6.338 0.032 0.031 -2.171 -0.012
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0.181 -0.125 -0.161 -0.012 -2.145 0.076 0.005 0.767
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 20.07864 20.07864 20.07864
Ewald 1039.47579 2016.16736 -1255.97564 -367.88386 139.36679 -283.28788
Hartree 2716.37570 3899.63936 800.79473 -289.08864 135.64051 -279.82607
E(xc) -407.47667 -408.41475 -408.33431 -0.05411 -0.02458 -0.06877
Local -4799.13590 -7043.31320 -645.86889 647.64934 -284.84982 583.16110
n-local -300.47833 -308.48350 -310.04920 -1.29379 -1.47646 4.05968
augment 143.92599 157.11275 151.05446 1.79293 1.99509 -4.85451
Kinetic 1577.39328 1655.84089 1637.14236 8.31429 9.55000 -19.80598
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.8415063 -11.3724541 -11.1578455 -0.5638290 0.2015311 -0.6224404
in kB -15.7678383 -18.2206881 -17.8768472 -0.9033541 0.3228885 -0.9972599
external PRESSURE = -17.2884578 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
-----------------------------------------------------------------------------------------------
0.266E+02 -.567E+02 -.103E+02 -.265E+02 0.553E+02 0.102E+02 -.117E+00 0.133E+01 0.405E-01 0.108E-03 -.137E-03 -.567E-04
0.426E+02 0.292E+02 -.140E+02 -.446E+02 -.273E+02 0.158E+02 0.184E+01 -.190E+01 -.152E+01 -.733E-05 0.895E-04 -.154E-03
0.617E+02 -.190E+02 -.337E+02 -.744E+02 0.170E+02 0.392E+02 0.126E+02 0.198E+01 -.538E+01 -.413E-03 0.923E-04 0.114E-03
0.130E+02 -.236E+03 0.342E+03 -.799E+01 0.259E+03 -.385E+03 -.497E+01 -.234E+02 0.435E+02 -.340E-04 -.648E-04 0.358E-03
-.158E+03 -.237E+03 -.305E+03 0.184E+03 0.262E+03 0.340E+03 -.260E+02 -.245E+02 -.350E+02 -.594E-04 -.294E-03 -.413E-03
0.382E+03 -.129E+03 -.109E+03 -.431E+03 0.127E+03 0.122E+03 0.486E+02 0.124E+01 -.132E+02 0.468E-03 -.526E-03 -.293E-03
0.369E+03 0.613E+02 -.221E+03 -.411E+03 -.517E+02 0.244E+03 0.420E+02 -.966E+01 -.236E+02 0.208E-04 0.388E-03 -.151E-03
-.632E+02 0.276E+03 -.327E+03 0.885E+02 -.309E+03 0.354E+03 -.255E+02 0.324E+02 -.277E+02 -.122E-03 0.296E-03 -.208E-03
-.426E+03 -.151E+03 0.715E+02 0.469E+03 0.156E+03 -.811E+02 -.431E+02 -.503E+01 0.966E+01 0.945E-03 0.230E-03 -.731E-04
0.231E+03 0.187E+03 0.345E+03 -.245E+03 -.207E+03 -.387E+03 0.147E+02 0.198E+02 0.422E+02 -.161E-03 0.208E-03 -.125E-03
-.430E+02 0.876E+02 0.396E+03 0.199E+02 -.808E+02 -.422E+03 0.235E+02 -.702E+01 0.253E+02 -.451E-03 0.288E-03 -.491E-03
-.452E+03 0.192E+03 -.127E+03 0.480E+03 -.201E+03 0.149E+03 -.276E+02 0.912E+01 -.226E+02 0.482E-03 0.309E-03 0.210E-03
-----------------------------------------------------------------------------------------------
-.158E+02 0.570E+01 0.835E+01 -.568E-13 -.568E-13 0.199E-12 0.159E+02 -.569E+01 -.836E+01 0.776E-03 0.879E-03 -.128E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.02310 7.44495 5.41888 0.020523 -0.055977 -0.018565
2.95376 4.24680 5.33980 -0.142307 0.069050 0.230813
3.63933 5.83823 5.27050 -0.093405 -0.068974 0.060687
3.17981 8.20163 4.03597 0.017819 0.138811 -0.019062
3.84274 8.22646 6.52303 0.042981 0.131650 0.034337
1.49541 7.39863 5.82514 -0.043447 -0.032071 -0.029644
1.59755 4.57652 6.09985 -0.131149 -0.044100 0.051491
3.78250 3.20678 6.21302 -0.208081 0.179450 -0.133888
5.03119 6.03783 4.94498 -0.090969 -0.156673 0.019869
2.50686 3.59728 3.95145 0.239303 0.068406 0.151170
5.05877 3.64903 3.98631 0.320064 -0.266810 -0.197442
6.13302 3.30338 4.86377 0.068666 0.037239 -0.149766
-----------------------------------------------------------------------------------
total drift: 0.011102 0.014111 -0.016076
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.4780723854 eV
energy without entropy= -59.4897261017 energy(sigma->0) = -59.48195696
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.627 0.960 0.514 2.101
2 0.621 0.940 0.496 2.057
3 0.975 2.096 0.020 3.091
4 1.475 3.750 0.006 5.231
5 1.475 3.751 0.006 5.231
6 1.475 3.749 0.006 5.231
7 1.475 3.751 0.006 5.232
8 1.475 3.747 0.006 5.228
9 1.492 3.640 0.010 5.142
10 1.476 3.744 0.006 5.225
11 1.510 3.544 0.010 5.064
12 1.512 3.530 0.010 5.052
--------------------------------------------------
tot 15.59 37.20 1.10 53.89
total amount of memory used by VASP MPI-rank0 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 171.715
User time (sec): 170.863
System time (sec): 0.852
Elapsed time (sec): 172.190
Maximum memory used (kb): 913376.
Average memory used (kb): N/A
Minor page faults: 154125
Major page faults: 0
Voluntary context switches: 5163