./iterations/neb0_image09_iter17_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 2024.09.19 23:49:02
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.323 0.772 0.525- 4 1.58 5 1.58 6 1.59 3 1.85
2 0.328 0.305 0.545- 10 1.56 8 1.57 7 1.57 12 1.58
3 0.432 0.624 0.513- 11 1.42 9 1.44 1 1.85
4 0.319 0.862 0.395- 1 1.58
5 0.385 0.857 0.644- 1 1.58
6 0.178 0.726 0.567- 1 1.59
7 0.244 0.417 0.616- 2 1.57
8 0.298 0.173 0.625- 2 1.57
9 0.554 0.687 0.469- 3 1.44
10 0.279 0.294 0.397- 2 1.56
11 0.400 0.536 0.405- 3 1.42
12 0.486 0.319 0.546- 2 1.58
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.323179040 0.772426390 0.525098520
0.327831260 0.304863810 0.544688640
0.431770270 0.623658390 0.512682260
0.319408720 0.861992220 0.394735400
0.384977170 0.856539130 0.644337430
0.177570080 0.725534810 0.567031050
0.244141560 0.417394720 0.616173730
0.297552910 0.173450800 0.625222490
0.553836050 0.686924870 0.469100830
0.278889600 0.294497120 0.396789920
0.399574620 0.536495910 0.405238280
0.485672430 0.318973610 0.546172170
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)
0.32317904 0.77242639 0.52509852
0.32783126 0.30486381 0.54468864
0.43177027 0.62365839 0.51268226
0.31940872 0.86199222 0.39473540
0.38497717 0.85653913 0.64433743
0.17757008 0.72553481 0.56703105
0.24414156 0.41739472 0.61617373
0.29755291 0.17345080 0.62522249
0.55383605 0.68692487 0.46910083
0.27888960 0.29449712 0.39678992
0.39957462 0.53649591 0.40523828
0.48567243 0.31897361 0.54617217
position of ions in cartesian coordinates (Angst):
3.23179040 7.72426390 5.25098520
3.27831260 3.04863810 5.44688640
4.31770270 6.23658390 5.12682260
3.19408720 8.61992220 3.94735400
3.84977170 8.56539130 6.44337430
1.77570080 7.25534810 5.67031050
2.44141560 4.17394720 6.16173730
2.97552910 1.73450800 6.25222490
5.53836050 6.86924870 4.69100830
2.78889600 2.94497120 3.96789920
3.99574620 5.36495910 4.05238280
4.85672430 3.18973610 5.46172170
--------------------------------------------------------------------------------------------------------
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 2282
Maximum index for augmentation-charges 4068 (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) : 0.7989539E+03 (-0.2597114E+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 = 1868.65945307
-Hartree energ DENC = -7360.27386117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.66720859
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00261100
eigenvalues EBANDS = -457.91016229
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 798.95389586 eV
energy without entropy = 798.95650686 energy(sigma->0) = 798.95476619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.6975504E+03 (-0.6806502E+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 = 1868.65945307
-Hartree energ DENC = -7360.27386117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.66720859
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00535023
eigenvalues EBANDS = -1155.46856485
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.40345453 eV
energy without entropy = 101.39810430 energy(sigma->0) = 101.40167112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 814
total energy-change (2. order) :-0.1647992E+03 (-0.1644431E+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 = 1868.65945307
-Hartree energ DENC = -7360.27386117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.66720859
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01197378
eigenvalues EBANDS = -1320.27438701
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.39574408 eV
energy without entropy = -63.40771786 energy(sigma->0) = -63.39973534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.4657963E+01 (-0.4641508E+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 = 1868.65945307
-Hartree energ DENC = -7360.27386117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.66720859
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159847
eigenvalues EBANDS = -1324.93197496
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.05370734 eV
energy without entropy = -68.06530581 energy(sigma->0) = -68.05757350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 907
total energy-change (2. order) :-0.5315925E-01 (-0.5300939E-01)
number of electron 75.9999579 magnetization
augmentation part 12.0712205 magnetization
Broyden mixing:
rms(total) = 0.19968E+01 rms(broyden)= 0.19927E+01
rms(prec ) = 0.22835E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.65945307
-Hartree energ DENC = -7360.27386117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.66720859
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159649
eigenvalues EBANDS = -1324.98513222
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.10686659 eV
energy without entropy = -68.11846308 energy(sigma->0) = -68.11073209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) : 0.4639961E+01 (-0.1881628E+01)
number of electron 75.9999610 magnetization
augmentation part 11.2420219 magnetization
Broyden mixing:
rms(total) = 0.10989E+01 rms(broyden)= 0.10982E+01
rms(prec ) = 0.11493E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2803
1.2803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.65945307
-Hartree energ DENC = -7459.76106455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.28773181
PAW double counting = 6595.02541217 -6609.78737955
entropy T*S EENTRO = 0.01159646
eigenvalues EBANDS = -1224.63515848
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.46690529 eV
energy without entropy = -63.47850175 energy(sigma->0) = -63.47077078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.1533458E+00 (-0.9782595E-01)
number of electron 75.9999609 magnetization
augmentation part 11.2102736 magnetization
Broyden mixing:
rms(total) = 0.39826E+00 rms(broyden)= 0.39823E+00
rms(prec ) = 0.43094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3405
1.0659 1.6151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.65945307
-Hartree energ DENC = -7471.87830738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17071272
PAW double counting = 8133.55092980 -8146.95855589
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1214.60189205
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.31355950 eV
energy without entropy = -63.32515595 energy(sigma->0) = -63.31742498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) : 0.2733346E-02 (-0.8947056E-02)
number of electron 75.9999609 magnetization
augmentation part 11.2134922 magnetization
Broyden mixing:
rms(total) = 0.13710E+00 rms(broyden)= 0.13709E+00
rms(prec ) = 0.15290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5206
1.0896 1.0896 2.3825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.65945307
-Hartree energ DENC = -7478.04685610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60070139
PAW double counting = 8939.96861468 -8952.59510235
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1209.64173707
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.31082616 eV
energy without entropy = -63.32242260 energy(sigma->0) = -63.31469164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.9869218E-02 (-0.1818304E-02)
number of electron 75.9999609 magnetization
augmentation part 11.2090852 magnetization
Broyden mixing:
rms(total) = 0.31551E-01 rms(broyden)= 0.31539E-01
rms(prec ) = 0.37975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5109
2.4233 1.6016 1.0093 1.0093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.65945307
-Hartree energ DENC = -7483.23998851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93991821
PAW double counting = 9364.12335811 -9376.36225640
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1205.18528009
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.32069537 eV
energy without entropy = -63.33229182 energy(sigma->0) = -63.32456086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.1754644E-02 (-0.4714389E-03)
number of electron 75.9999609 magnetization
augmentation part 11.2072200 magnetization
Broyden mixing:
rms(total) = 0.15389E-01 rms(broyden)= 0.15377E-01
rms(prec ) = 0.19946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4356
2.4783 1.7964 0.9729 0.9729 0.9576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.65945307
-Hartree energ DENC = -7484.48539027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.98600933
PAW double counting = 9331.04496541 -9343.26470908
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1204.00687871
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.32245002 eV
energy without entropy = -63.33404647 energy(sigma->0) = -63.32631550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.9169696E-03 (-0.5838740E-04)
number of electron 75.9999609 magnetization
augmentation part 11.2081045 magnetization
Broyden mixing:
rms(total) = 0.73344E-02 rms(broyden)= 0.73321E-02
rms(prec ) = 0.11608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4612
2.5498 2.0986 1.1328 1.1328 0.8406 1.0123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.65945307
-Hartree energ DENC = -7484.80566671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.99089053
PAW double counting = 9315.29142609 -9327.50246467
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1203.70110553
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.32336699 eV
energy without entropy = -63.33496344 energy(sigma->0) = -63.32723247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 857
total energy-change (2. order) :-0.1234579E-02 (-0.2917872E-04)
number of electron 75.9999609 magnetization
augmentation part 11.2083748 magnetization
Broyden mixing:
rms(total) = 0.30093E-02 rms(broyden)= 0.30068E-02
rms(prec ) = 0.66373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4798
2.6813 2.3926 1.4183 0.9989 0.9989 0.9342 0.9342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.65945307
-Hartree energ DENC = -7485.25216323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.99678457
PAW double counting = 9293.69826205 -9305.91103417
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1203.26000410
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.32460157 eV
energy without entropy = -63.33619801 energy(sigma->0) = -63.32846705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 875
total energy-change (2. order) :-0.8759910E-03 (-0.1381398E-04)
number of electron 75.9999609 magnetization
augmentation part 11.2081534 magnetization
Broyden mixing:
rms(total) = 0.28379E-02 rms(broyden)= 0.28371E-02
rms(prec ) = 0.46888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5424
2.8590 2.3785 2.0093 1.1279 1.1279 0.9885 0.9243 0.9243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.65945307
-Hartree energ DENC = -7485.60316215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.00191572
PAW double counting = 9287.13434684 -9299.34977073
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1202.91236054
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.32547756 eV
energy without entropy = -63.33707400 energy(sigma->0) = -63.32934304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 791
total energy-change (2. order) :-0.7151628E-03 (-0.1160907E-04)
number of electron 75.9999609 magnetization
augmentation part 11.2074748 magnetization
Broyden mixing:
rms(total) = 0.13282E-02 rms(broyden)= 0.13272E-02
rms(prec ) = 0.25768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6000
3.3882 2.5217 2.1037 1.3342 0.9073 1.0757 1.0757 0.9967 0.9967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.65945307
-Hartree energ DENC = -7485.92196519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.00712455
PAW double counting = 9292.77771081 -9304.99382006
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1202.59879614
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.32619272 eV
energy without entropy = -63.33778917 energy(sigma->0) = -63.33005820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 769
total energy-change (2. order) :-0.3331038E-03 (-0.3768460E-05)
number of electron 75.9999609 magnetization
augmentation part 11.2080331 magnetization
Broyden mixing:
rms(total) = 0.63859E-03 rms(broyden)= 0.63756E-03
rms(prec ) = 0.14006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6890
4.2018 2.6489 2.2591 1.6330 1.2103 1.0705 1.0705 0.9306 0.9327 0.9327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.65945307
-Hartree energ DENC = -7486.02560329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.00379518
PAW double counting = 9293.69578651 -9305.90856203
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1202.49549551
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.32652582 eV
energy without entropy = -63.33812227 energy(sigma->0) = -63.33039131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.2089388E-03 (-0.1347342E-05)
number of electron 75.9999609 magnetization
augmentation part 11.2078607 magnetization
Broyden mixing:
rms(total) = 0.45089E-03 rms(broyden)= 0.45065E-03
rms(prec ) = 0.85274E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7949
5.1893 2.6467 2.4285 1.9510 1.2641 1.2641 1.0948 1.0948 0.9149 0.9478
0.9478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.65945307
-Hartree energ DENC = -7486.14157922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.00551504
PAW double counting = 9295.45555311 -9307.66937295
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1202.38040406
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.32673476 eV
energy without entropy = -63.33833121 energy(sigma->0) = -63.33060025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 684
total energy-change (2. order) :-0.1336325E-03 (-0.1101034E-05)
number of electron 75.9999609 magnetization
augmentation part 11.2077870 magnetization
Broyden mixing:
rms(total) = 0.33801E-03 rms(broyden)= 0.33778E-03
rms(prec ) = 0.53114E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8597
6.0588 2.9034 2.3269 2.3269 1.5212 1.1155 1.1155 0.9340 0.9340 1.0894
1.0894 0.9012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.65945307
-Hartree energ DENC = -7486.18770693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.00601365
PAW double counting = 9295.48728633 -9307.70120184
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1202.33481291
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.32686840 eV
energy without entropy = -63.33846484 energy(sigma->0) = -63.33073388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.5649110E-04 (-0.2489779E-06)
number of electron 75.9999609 magnetization
augmentation part 11.2078428 magnetization
Broyden mixing:
rms(total) = 0.12891E-03 rms(broyden)= 0.12882E-03
rms(prec ) = 0.26052E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9605
6.7908 3.3028 2.5707 2.3241 1.8812 1.1436 1.1436 1.2106 1.1695 1.1695
0.9335 0.9335 0.9130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.65945307
-Hartree energ DENC = -7486.19010240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.00538825
PAW double counting = 9294.89547018 -9307.10922054
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1202.33201368
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.32692489 eV
energy without entropy = -63.33852133 energy(sigma->0) = -63.33079037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) :-0.3611832E-04 (-0.2710869E-06)
number of electron 75.9999609 magnetization
augmentation part 11.2078700 magnetization
Broyden mixing:
rms(total) = 0.14863E-03 rms(broyden)= 0.14851E-03
rms(prec ) = 0.19750E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9330
7.0441 3.6022 2.6031 2.3421 1.8575 1.1251 1.1251 1.2630 0.9389 0.9389
0.9049 1.0466 1.1349 1.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.65945307
-Hartree energ DENC = -7486.19498164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.00528782
PAW double counting = 9294.67870544 -9306.89237522
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1202.32715069
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.32696101 eV
energy without entropy = -63.33855745 energy(sigma->0) = -63.33082649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 475
total energy-change (2. order) :-0.7504486E-05 (-0.4431992E-07)
number of electron 75.9999609 magnetization
augmentation part 11.2078700 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1868.65945307
-Hartree energ DENC = -7486.19851267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.00545438
PAW double counting = 9294.70699380 -9306.92071226
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1202.32374506
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.32696851 eV
energy without entropy = -63.33856496 energy(sigma->0) = -63.33083399
--------------------------------------------------------------------------------------------------------
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 -96.1481 2 -95.6849 3 -76.9182 4 -86.1086 5 -85.9827
6 -86.0611 7 -85.7551 8 -85.5467 9 -86.2918 10 -85.7087
11 -86.6238 12 -85.5504
E-fermi : -6.2402 XC(G=0): -2.1622 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.8098 2.00000
2 -30.6816 2.00000
3 -30.6015 2.00000
4 -30.0515 2.00000
5 -29.9879 2.00000
6 -29.9032 2.00000
7 -29.7562 2.00000
8 -29.6782 2.00000
9 -29.4997 2.00000
10 -20.0511 2.00000
11 -14.6703 2.00000
12 -13.9879 2.00000
13 -13.9595 2.00000
14 -13.1306 2.00000
15 -12.4972 2.00000
16 -12.2924 2.00000
17 -12.2547 2.00000
18 -12.1864 2.00000
19 -12.1041 2.00000
20 -11.7428 2.00000
21 -11.0678 2.00000
22 -10.9290 2.00000
23 -10.9012 2.00000
24 -10.7819 2.00000
25 -10.6064 2.00000
26 -10.5354 2.00000
27 -10.4899 2.00000
28 -10.4443 2.00000
29 -10.3977 2.00000
30 -10.2759 2.00000
31 -9.8999 2.00000
32 -9.8778 2.00000
33 -9.7697 2.00000
34 -9.5582 2.00000
35 -9.5057 2.00000
36 -9.4758 2.00000
37 -9.3556 2.00000
38 -6.4071 1.99659
39 -1.7381 -0.00000
40 -1.6230 -0.00000
41 -0.8000 0.00000
42 0.2682 0.00000
43 1.2082 0.00000
44 1.3606 0.00000
45 1.4168 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.8109 2.00000
2 -30.6830 2.00000
3 -30.6028 2.00000
4 -30.0530 2.00000
5 -29.9893 2.00000
6 -29.9044 2.00000
7 -29.7577 2.00000
8 -29.6792 2.00000
9 -29.5012 2.00000
10 -20.0515 2.00000
11 -14.6712 2.00000
12 -13.9889 2.00000
13 -13.9602 2.00000
14 -13.1314 2.00000
15 -12.4981 2.00000
16 -12.2935 2.00000
17 -12.2557 2.00000
18 -12.1872 2.00000
19 -12.1052 2.00000
20 -11.7439 2.00000
21 -11.0689 2.00000
22 -10.9304 2.00000
23 -10.9023 2.00000
24 -10.7832 2.00000
25 -10.6076 2.00000
26 -10.5365 2.00000
27 -10.4913 2.00000
28 -10.4454 2.00000
29 -10.3995 2.00000
30 -10.2771 2.00000
31 -9.9012 2.00000
32 -9.8796 2.00000
33 -9.7712 2.00000
34 -9.5598 2.00000
35 -9.5071 2.00000
36 -9.4773 2.00000
37 -9.3572 2.00000
38 -6.4092 2.00125
39 -1.7459 -0.00000
40 -1.6297 -0.00000
41 -0.7495 0.00000
42 0.3077 0.00000
43 0.7585 0.00000
44 1.4440 0.00000
45 1.5295 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -31.8109 2.00000
2 -30.6834 2.00000
3 -30.6019 2.00000
4 -30.0528 2.00000
5 -29.9884 2.00000
6 -29.9058 2.00000
7 -29.7575 2.00000
8 -29.6797 2.00000
9 -29.5010 2.00000
10 -20.0516 2.00000
11 -14.6706 2.00000
12 -13.9895 2.00000
13 -13.9604 2.00000
14 -13.1329 2.00000
15 -12.5099 2.00000
16 -12.3014 2.00000
17 -12.2185 2.00000
18 -12.1867 2.00000
19 -12.1055 2.00000
20 -11.7594 2.00000
21 -11.0518 2.00000
22 -10.9396 2.00000
23 -10.9057 2.00000
24 -10.7879 2.00000
25 -10.6060 2.00000
26 -10.5357 2.00000
27 -10.4973 2.00000
28 -10.4591 2.00000
29 -10.4105 2.00000
30 -10.2594 2.00000
31 -9.8885 2.00000
32 -9.8769 2.00000
33 -9.7719 2.00000
34 -9.5600 2.00000
35 -9.5102 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
19.895 27.766 0.002 0.000 -0.001 0.003 0.001 -0.002
27.766 38.757 0.002 0.000 -0.001 0.005 0.001 -0.003
0.002 0.002 4.383 -0.001 0.002 8.180 -0.002 0.004
0.000 0.000 -0.001 4.386 0.001 -0.002 8.185 0.001
-0.001 -0.001 0.002 0.001 4.385 0.004 0.001 8.184
0.003 0.005 8.180 -0.002 0.004 15.274 -0.003 0.007
0.001 0.001 -0.002 8.185 0.001 -0.003 15.283 0.003
-0.002 -0.003 0.004 0.001 8.184 0.007 0.003 15.281
total augmentation occupancy for first ion, spin component: 1
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1.432 -0.963 5.190 -0.378 0.772 -1.675 0.163 -0.342
0.470 -0.314 -0.378 6.232 0.156 0.164 -2.136 -0.072
-0.918 0.620 0.772 0.156 5.650 -0.343 -0.072 -1.889
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0.371 -0.233 -0.342 -0.072 -1.889 0.143 0.029 0.665
------------------------ 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 -458.27062 3458.21873 -1131.29337 241.68953 0.67441 -249.17304
Hartree 1468.21928 5138.25716 879.72621 135.59322 -27.68102 -203.32607
E(xc) -408.76575 -408.82654 -408.96455 0.36495 0.15112 -0.07284
Local -2091.59617 -9694.31342 -837.55726 -352.46577 43.28467 447.19343
n-local -304.10803 -307.58943 -305.61876 2.27675 3.08995 -1.78935
augment 150.38314 152.60895 150.96338 -3.07959 -1.91464 0.82943
Kinetic 1612.80499 1631.66313 1623.20781 -23.07445 -17.96007 7.15505
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2545145 -9.9027827 -9.4579078 1.3046336 -0.3555713 0.8166191
in kB -18.0317280 -15.8660139 -15.1532455 2.0902543 -0.5696882 1.3083686
external PRESSURE = -16.3503291 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
-----------------------------------------------------------------------------------------------
0.264E+02 -.168E+02 -.216E+01 -.266E+02 0.172E+02 0.221E+01 0.219E+00 -.572E+00 0.744E-01 0.990E-04 -.121E-03 -.816E-04
0.122E+02 0.474E+02 -.275E+02 -.131E+02 -.493E+02 0.275E+02 0.135E+01 0.171E+01 0.297E+00 -.704E-04 0.132E-03 -.144E-03
-.400E+02 0.219E+01 -.177E+03 0.374E+02 -.140E+02 0.212E+03 0.287E+01 0.123E+02 -.351E+02 -.189E-03 0.864E-04 0.110E-03
0.637E+02 -.198E+03 0.337E+03 -.648E+02 0.227E+03 -.378E+03 0.107E+01 -.290E+02 0.414E+02 0.182E-03 -.144E-03 0.236E-03
-.120E+03 -.166E+03 -.328E+03 0.140E+03 0.194E+03 0.366E+03 -.193E+02 -.275E+02 -.382E+02 -.170E-03 -.528E-03 -.404E-03
0.395E+03 0.107E+01 -.109E+03 -.441E+03 -.157E+02 0.123E+03 0.465E+02 0.146E+02 -.139E+02 0.709E-03 -.735E-04 -.642E-04
0.273E+03 -.842E+02 -.268E+03 -.301E+03 0.120E+03 0.291E+03 0.279E+02 -.348E+02 -.231E+02 0.245E-03 0.378E-04 -.278E-03
0.104E+03 0.223E+03 -.235E+03 -.114E+03 -.266E+03 0.261E+03 0.926E+01 0.416E+02 -.264E+02 0.274E-03 0.285E-03 -.228E-03
-.490E+03 -.142E+03 0.968E+02 0.528E+03 0.157E+03 -.109E+03 -.386E+02 -.152E+02 0.119E+02 0.456E-03 0.160E-03 -.958E-04
0.178E+03 0.123E+03 0.379E+03 -.194E+03 -.127E+03 -.428E+03 0.159E+02 0.298E+01 0.487E+02 0.246E-03 0.119E-04 -.689E-05
-.129E-01 0.123E+03 0.398E+03 -.740E+01 -.150E+03 -.432E+03 0.713E+01 0.280E+02 0.336E+02 -.234E-03 -.255E-03 -.188E-03
-.407E+03 0.958E+02 -.637E+02 0.457E+03 -.918E+02 0.640E+02 -.501E+02 -.372E+01 -.900E-01 -.629E-03 0.499E-04 -.247E-03
-----------------------------------------------------------------------------------------------
-.421E+01 0.959E+01 0.880E+00 -.171E-12 0.711E-13 0.128E-12 0.422E+01 -.960E+01 -.878E+00 0.920E-03 -.358E-03 -.139E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.23179 7.72426 5.25099 -0.038637 -0.108561 0.130365
3.27831 3.04864 5.44689 0.525491 -0.192791 0.323150
4.31770 6.23658 5.12682 0.210033 0.481188 0.350525
3.19409 8.61992 3.94735 -0.025681 -0.137230 -0.051934
3.84977 8.56539 6.44337 0.058385 -0.228068 -0.150301
1.77570 7.25535 5.67031 0.232607 -0.060079 -0.218432
2.44142 4.17395 6.16174 0.087867 0.501418 0.212057
2.97553 1.73451 6.25222 -0.223723 -0.666424 0.164102
5.53836 6.86925 4.69101 -0.118548 -0.080641 0.013197
2.78890 2.94497 3.96790 -0.306419 -0.252641 -0.757649
3.99575 5.36496 4.05238 -0.282705 0.497419 -0.158922
4.85672 3.18974 5.46172 -0.118670 0.246409 0.143842
-----------------------------------------------------------------------------------
total drift: 0.008760 -0.010120 0.001055
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -63.3269685101 eV
energy without entropy= -63.3385649561 energy(sigma->0) = -63.33083399
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.634 0.927 0.477 2.038
2 0.617 0.978 0.581 2.176
3 1.054 1.840 0.038 2.932
4 1.476 3.744 0.006 5.226
5 1.476 3.744 0.006 5.226
6 1.476 3.743 0.006 5.225
7 1.474 3.757 0.006 5.237
8 1.473 3.760 0.006 5.240
9 1.495 3.639 0.010 5.144
10 1.474 3.762 0.006 5.242
11 1.494 3.647 0.011 5.152
12 1.475 3.750 0.006 5.231
--------------------------------------------------
tot 15.62 37.29 1.16 54.07
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): 175.692
User time (sec): 174.944
System time (sec): 0.748
Elapsed time (sec): 175.806
Maximum memory used (kb): 908872.
Average memory used (kb): N/A
Minor page faults: 161865
Major page faults: 0
Voluntary context switches: 2599