./iterations/neb0_image02_iter43_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 01:20:02
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 0.303 0.745 0.543- 6 1.58 4 1.58 5 1.58 3 1.73
2 0.296 0.422 0.535- 8 1.59 7 1.59 10 1.60 3 1.74
3 0.362 0.584 0.530- 9 1.44 1 1.73 2 1.74
4 0.319 0.822 0.406- 1 1.58
5 0.387 0.825 0.651- 1 1.58
6 0.150 0.739 0.584- 1 1.58
7 0.159 0.455 0.609- 2 1.59
8 0.374 0.315 0.622- 2 1.59
9 0.497 0.608 0.486- 3 1.44
10 0.258 0.353 0.397- 2 1.60
11 0.509 0.374 0.397- 12 1.42
12 0.610 0.332 0.487- 11 1.42
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)
0.302665650 0.745168630 0.543100330
0.296104260 0.422315940 0.535363130
0.361551480 0.583561450 0.529549530
0.319192380 0.821876940 0.405540790
0.386675880 0.824961790 0.651074050
0.150247440 0.739259100 0.584238580
0.159240790 0.454901480 0.609477010
0.374467030 0.315093830 0.622441150
0.496933850 0.607715990 0.485590870
0.258438930 0.352563890 0.396516770
0.508685550 0.373767200 0.397104390
0.610200510 0.331565560 0.487274140
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)
0.30266565 0.74516863 0.54310033
0.29610426 0.42231594 0.53536313
0.36155148 0.58356145 0.52954953
0.31919238 0.82187694 0.40554079
0.38667588 0.82496179 0.65107405
0.15024744 0.73925910 0.58423858
0.15924079 0.45490148 0.60947701
0.37446703 0.31509383 0.62244115
0.49693385 0.60771599 0.48559087
0.25843893 0.35256389 0.39651677
0.50868555 0.37376720 0.39710439
0.61020051 0.33156556 0.48727414
position of ions in cartesian coordinates (Angst):
3.02665650 7.45168630 5.43100330
2.96104260 4.22315940 5.35363130
3.61551480 5.83561450 5.29549530
3.19192380 8.21876940 4.05540790
3.86675880 8.24961790 6.51074050
1.50247440 7.39259100 5.84238580
1.59240790 4.54901480 6.09477010
3.74467030 3.15093830 6.22441150
4.96933850 6.07715990 4.85590870
2.58438930 3.52563890 3.96516770
5.08685550 3.73767200 3.97104390
6.10200510 3.31565560 4.87274140
--------------------------------------------------------------------------------------------------------
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 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. 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 4063 (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) : 0.8044784E+03 (-0.2579729E+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 = 1811.43385736
-Hartree energ DENC = -7313.31685045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.59291688
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00464748
eigenvalues EBANDS = -442.04071444
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 804.47843052 eV
energy without entropy = 804.48307800 energy(sigma->0) = 804.47997968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.6961261E+03 (-0.6793808E+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 = 1811.43385736
-Hartree energ DENC = -7313.31685045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.59291688
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00548931
eigenvalues EBANDS = -1138.17690798
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 108.35237377 eV
energy without entropy = 108.34688446 energy(sigma->0) = 108.35054400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1680728E+03 (-0.1675705E+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 = 1811.43385736
-Hartree energ DENC = -7313.31685045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.59291688
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00144958
eigenvalues EBANDS = -1306.24563518
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.72039316 eV
energy without entropy = -59.72184274 energy(sigma->0) = -59.72087635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) :-0.5107778E+01 (-0.5093291E+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 = 1811.43385736
-Hartree energ DENC = -7313.31685045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.59291688
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01457688
eigenvalues EBANDS = -1311.36654084
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.82817152 eV
energy without entropy = -64.84274840 energy(sigma->0) = -64.83303048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.5885378E-01 (-0.5873438E-01)
number of electron 75.9999919 magnetization
augmentation part 11.8835971 magnetization
Broyden mixing:
rms(total) = 0.20530E+01 rms(broyden)= 0.20447E+01
rms(prec ) = 0.23434E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1811.43385736
-Hartree energ DENC = -7313.31685045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.59291688
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01457500
eigenvalues EBANDS = -1311.42539274
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.88702530 eV
energy without entropy = -64.90160030 energy(sigma->0) = -64.89188363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.5169200E+01 (-0.1776208E+01)
number of electron 75.9999922 magnetization
augmentation part 11.1997234 magnetization
Broyden mixing:
rms(total) = 0.10678E+01 rms(broyden)= 0.10670E+01
rms(prec ) = 0.11305E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3569
1.3569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1811.43385736
-Hartree energ DENC = -7399.57132688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44112469
PAW double counting = 6507.72975865 -6521.83450195
entropy T*S EENTRO = 0.01159632
eigenvalues EBANDS = -1223.66083745
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71782547 eV
energy without entropy = -59.72942179 energy(sigma->0) = -59.72169091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) : 0.2647988E+00 (-0.1332673E+00)
number of electron 75.9999922 magnetization
augmentation part 11.1507940 magnetization
Broyden mixing:
rms(total) = 0.42470E+00 rms(broyden)= 0.42463E+00
rms(prec ) = 0.45900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4488
1.1137 1.7838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1811.43385736
-Hartree energ DENC = -7414.37013127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.52028618
PAW double counting = 7967.00439029 -7980.06013016
entropy T*S EENTRO = 0.01159632
eigenvalues EBANDS = -1210.72539921
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.45302670 eV
energy without entropy = -59.46462303 energy(sigma->0) = -59.45689214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2072172E-01 (-0.1886572E-01)
number of electron 75.9999923 magnetization
augmentation part 11.1599400 magnetization
Broyden mixing:
rms(total) = 0.12032E+00 rms(broyden)= 0.12029E+00
rms(prec ) = 0.13742E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5078
2.2919 1.1157 1.1157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1811.43385736
-Hartree energ DENC = -7420.55471520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.95742931
PAW double counting = 8797.83174386 -8810.22896142
entropy T*S EENTRO = 0.01159632
eigenvalues EBANDS = -1205.61575901
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.43230498 eV
energy without entropy = -59.44390130 energy(sigma->0) = -59.43617042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.4399481E-02 (-0.2493103E-02)
number of electron 75.9999922 magnetization
augmentation part 11.1555633 magnetization
Broyden mixing:
rms(total) = 0.35441E-01 rms(broyden)= 0.35374E-01
rms(prec ) = 0.43297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4470
2.3790 1.4723 0.9684 0.9684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1811.43385736
-Hartree energ DENC = -7424.92099745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22985005
PAW double counting = 9057.28274939 -9069.48080731
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1201.72545663
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.43670446 eV
energy without entropy = -59.44830081 energy(sigma->0) = -59.44056991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.1975057E-02 (-0.6059403E-03)
number of electron 75.9999922 magnetization
augmentation part 11.1542688 magnetization
Broyden mixing:
rms(total) = 0.17678E-01 rms(broyden)= 0.17673E-01
rms(prec ) = 0.23910E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4443
2.4019 1.7920 1.0237 1.0237 0.9802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1811.43385736
-Hartree energ DENC = -7426.12709828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28061051
PAW double counting = 9055.28516096 -9067.45161045
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1200.60369978
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.43867952 eV
energy without entropy = -59.45027590 energy(sigma->0) = -59.44254498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 794
total energy-change (2. order) :-0.1484534E-02 (-0.1364122E-03)
number of electron 75.9999923 magnetization
augmentation part 11.1556521 magnetization
Broyden mixing:
rms(total) = 0.64267E-02 rms(broyden)= 0.64182E-02
rms(prec ) = 0.12406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4536
2.4132 2.1313 1.1506 1.0015 1.0126 1.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1811.43385736
-Hartree energ DENC = -7426.71189165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29043098
PAW double counting = 9037.07256318 -9049.22914581
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1200.04007833
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44016406 eV
energy without entropy = -59.45176048 energy(sigma->0) = -59.44402953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1383874E-02 (-0.2629271E-04)
number of electron 75.9999922 magnetization
augmentation part 11.1551289 magnetization
Broyden mixing:
rms(total) = 0.29105E-02 rms(broyden)= 0.29083E-02
rms(prec ) = 0.77079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5438
2.7837 2.4627 1.5370 1.0997 0.9661 0.9789 0.9789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1811.43385736
-Hartree energ DENC = -7427.32434242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.30686468
PAW double counting = 9028.32023001 -9040.47890703
entropy T*S EENTRO = 0.01159652
eigenvalues EBANDS = -1199.44335083
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44154793 eV
energy without entropy = -59.45314445 energy(sigma->0) = -59.44541344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.1520700E-02 (-0.2200843E-04)
number of electron 75.9999922 magnetization
augmentation part 11.1549287 magnetization
Broyden mixing:
rms(total) = 0.22923E-02 rms(broyden)= 0.22915E-02
rms(prec ) = 0.46655E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5337
2.8692 2.3977 1.9117 0.9987 0.9987 1.1549 0.9694 0.9694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1811.43385736
-Hartree energ DENC = -7427.90122722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31656799
PAW double counting = 9022.13222474 -9034.29161608
entropy T*S EENTRO = 0.01159666
eigenvalues EBANDS = -1198.87697587
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44306863 eV
energy without entropy = -59.45466529 energy(sigma->0) = -59.44693418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.9089053E-03 (-0.1321800E-04)
number of electron 75.9999922 magnetization
augmentation part 11.1548873 magnetization
Broyden mixing:
rms(total) = 0.12407E-02 rms(broyden)= 0.12398E-02
rms(prec ) = 0.27799E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5717
3.1980 2.3408 2.3408 1.2995 0.9234 1.0451 1.0451 0.9762 0.9762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1811.43385736
-Hartree energ DENC = -7428.18324267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31848827
PAW double counting = 9026.58279622 -9038.74055081
entropy T*S EENTRO = 0.01159677
eigenvalues EBANDS = -1198.59942647
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44397753 eV
energy without entropy = -59.45557431 energy(sigma->0) = -59.44784313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 753
total energy-change (2. order) :-0.4782616E-03 (-0.4308048E-05)
number of electron 75.9999922 magnetization
augmentation part 11.1549358 magnetization
Broyden mixing:
rms(total) = 0.69342E-03 rms(broyden)= 0.69190E-03
rms(prec ) = 0.14969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7271
4.4694 2.6704 2.3462 1.7229 0.9713 0.9713 1.1316 0.9129 1.0373 1.0373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1811.43385736
-Hartree energ DENC = -7428.39281576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31930190
PAW double counting = 9028.29863930 -9040.45546477
entropy T*S EENTRO = 0.01159684
eigenvalues EBANDS = -1198.39207445
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44445580 eV
energy without entropy = -59.45605264 energy(sigma->0) = -59.44832141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) :-0.1961935E-03 (-0.1359615E-05)
number of electron 75.9999922 magnetization
augmentation part 11.1549527 magnetization
Broyden mixing:
rms(total) = 0.44775E-03 rms(broyden)= 0.44755E-03
rms(prec ) = 0.92713E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8091
5.2288 2.8228 2.4254 2.0002 1.4115 0.9741 0.9741 0.9273 1.0504 1.0426
1.0426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1811.43385736
-Hartree energ DENC = -7428.48542826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31921536
PAW double counting = 9028.21360832 -9040.37072653
entropy T*S EENTRO = 0.01159687
eigenvalues EBANDS = -1198.29927889
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44465199 eV
energy without entropy = -59.45624886 energy(sigma->0) = -59.44851761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 597
total energy-change (2. order) :-0.1747864E-03 (-0.1268121E-05)
number of electron 75.9999922 magnetization
augmentation part 11.1549128 magnetization
Broyden mixing:
rms(total) = 0.26081E-03 rms(broyden)= 0.26048E-03
rms(prec ) = 0.47906E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8882
6.1821 2.9762 2.3838 2.3838 1.6304 0.9674 0.9674 1.2177 1.0196 1.0196
0.9550 0.9550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1811.43385736
-Hartree energ DENC = -7428.52822171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31937154
PAW double counting = 9028.23777973 -9040.39548521
entropy T*S EENTRO = 0.01159687
eigenvalues EBANDS = -1198.25622915
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44482678 eV
energy without entropy = -59.45642365 energy(sigma->0) = -59.44869240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) :-0.6329289E-04 (-0.3673238E-06)
number of electron 75.9999922 magnetization
augmentation part 11.1549187 magnetization
Broyden mixing:
rms(total) = 0.15323E-03 rms(broyden)= 0.15310E-03
rms(prec ) = 0.27165E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9569
6.8274 3.2262 2.7825 2.5048 1.7225 0.9736 0.9736 1.2439 1.2439 1.0778
1.0778 0.8925 0.8925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1811.43385736
-Hartree energ DENC = -7428.53716416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31924211
PAW double counting = 9027.90897275 -9040.06673640
entropy T*S EENTRO = 0.01159687
eigenvalues EBANDS = -1198.24716237
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44489007 eV
energy without entropy = -59.45648694 energy(sigma->0) = -59.44875569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3765953E-04 (-0.2508180E-06)
number of electron 75.9999922 magnetization
augmentation part 11.1549301 magnetization
Broyden mixing:
rms(total) = 0.10968E-03 rms(broyden)= 0.10961E-03
rms(prec ) = 0.14772E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9583
7.2367 3.7108 2.6273 2.3926 1.9602 1.3259 1.3259 0.9751 0.9751 1.0661
1.0661 1.0003 0.8767 0.8767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1811.43385736
-Hartree energ DENC = -7428.54055168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31908879
PAW double counting = 9027.70903164 -9039.86667511
entropy T*S EENTRO = 0.01159687
eigenvalues EBANDS = -1198.24377938
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44492773 eV
energy without entropy = -59.45652459 energy(sigma->0) = -59.44879335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 475
total energy-change (2. order) :-0.9584865E-05 (-0.6614904E-07)
number of electron 75.9999922 magnetization
augmentation part 11.1549301 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1811.43385736
-Hartree energ DENC = -7428.54224368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31913655
PAW double counting = 9027.94894659 -9040.10651709
entropy T*S EENTRO = 0.01159687
eigenvalues EBANDS = -1198.24221771
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44493731 eV
energy without entropy = -59.45653418 energy(sigma->0) = -59.44880294
--------------------------------------------------------------------------------------------------------
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 -95.6058 2 -95.7706 3 -75.1554 4 -85.5849 5 -85.5800
6 -85.7427 7 -85.5892 8 -85.6897 9 -86.1984 10 -85.6508
11 -87.8700 12 -87.5731
E-fermi : -6.4398 XC(G=0): -2.1805 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.5605 2.00000
2 -30.6459 2.00000
3 -30.2924 2.00000
4 -30.2645 2.00000
5 -29.6762 2.00000
6 -29.6157 2.00000
7 -29.5562 2.00000
8 -29.5368 2.00000
9 -27.3876 2.00000
10 -20.6475 2.00000
11 -15.1033 2.00000
12 -14.6926 2.00000
13 -13.8942 2.00000
14 -13.0050 2.00000
15 -12.7980 2.00000
16 -12.5194 2.00000
17 -12.2075 2.00000
18 -12.0657 2.00000
19 -11.9377 2.00000
20 -11.9071 2.00000
21 -11.7552 2.00000
22 -10.9428 2.00000
23 -10.7011 2.00000
24 -10.5813 2.00000
25 -10.5633 2.00000
26 -10.5106 2.00000
27 -10.4851 2.00000
28 -10.4039 2.00000
29 -10.0665 2.00000
30 -9.9291 2.00000
31 -9.7841 2.00000
32 -9.7232 2.00000
33 -9.5116 2.00000
34 -9.4772 2.00000
35 -9.0736 2.00000
36 -8.9868 2.00000
37 -8.6673 2.00000
38 -6.6074 1.99843
39 -5.6580 -0.00000
40 -2.2860 -0.00000
41 -0.6312 0.00000
42 0.8376 0.00000
43 0.9687 0.00000
44 1.3693 0.00000
45 1.4852 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.5617 2.00000
2 -30.6473 2.00000
3 -30.2939 2.00000
4 -30.2657 2.00000
5 -29.6776 2.00000
6 -29.6167 2.00000
7 -29.5577 2.00000
8 -29.5381 2.00000
9 -27.3891 2.00000
10 -20.6478 2.00000
11 -15.1042 2.00000
12 -14.6932 2.00000
13 -13.8950 2.00000
14 -13.0058 2.00000
15 -12.7992 2.00000
16 -12.5202 2.00000
17 -12.2086 2.00000
18 -12.0665 2.00000
19 -11.9388 2.00000
20 -11.9079 2.00000
21 -11.7563 2.00000
22 -10.9442 2.00000
23 -10.7025 2.00000
24 -10.5828 2.00000
25 -10.5647 2.00000
26 -10.5118 2.00000
27 -10.4867 2.00000
28 -10.4051 2.00000
29 -10.0682 2.00000
30 -9.9305 2.00000
31 -9.7854 2.00000
32 -9.7248 2.00000
33 -9.5130 2.00000
34 -9.4786 2.00000
35 -9.0759 2.00000
36 -8.9892 2.00000
37 -8.6692 2.00000
38 -6.6087 2.00114
39 -5.6626 -0.00000
40 -2.2944 -0.00000
41 -0.5712 0.00000
42 0.7281 0.00000
43 0.9197 0.00000
44 1.3163 0.00000
45 1.5157 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.5617 2.00000
2 -30.6473 2.00000
3 -30.2936 2.00000
4 -30.2653 2.00000
5 -29.6775 2.00000
6 -29.6170 2.00000
7 -29.5577 2.00000
8 -29.5383 2.00000
9 -27.3893 2.00000
10 -20.6478 2.00000
11 -15.1045 2.00000
12 -14.6937 2.00000
13 -13.8945 2.00000
14 -13.0054 2.00000
15 -12.7991 2.00000
16 -12.5202 2.00000
17 -12.2089 2.00000
18 -12.0645 2.00000
19 -11.9391 2.00000
20 -11.9102 2.00000
21 -11.7562 2.00000
22 -10.9443 2.00000
23 -10.6989 2.00000
24 -10.5818 2.00000
25 -10.5612 2.00000
26 -10.5125 2.00000
27 -10.4921 2.00000
28 -10.4057 2.00000
29 -10.0691 2.00000
30 -9.9311 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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--------------------------------------------------------------------------------------------------------
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
19.836 27.684 0.005 0.000 -0.000 0.010 0.001 -0.001
27.684 38.642 0.007 0.000 -0.001 0.014 0.001 -0.001
0.005 0.007 4.376 -0.000 0.001 8.165 -0.000 0.001
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-0.001 -0.001 0.001 -0.001 8.172 0.002 -0.002 15.259
total augmentation occupancy for first ion, spin component: 1
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0.960 -0.713 5.689 -0.104 0.414 -1.826 0.049 -0.195
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0.182 -0.124 -0.195 0.001 -2.158 0.088 -0.000 0.773
------------------------ 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 952.15495 2104.03591 -1244.76198 -358.35605 99.59798 -349.15400
Hartree 2656.28882 3964.25852 807.99814 -279.66232 109.16635 -320.38188
E(xc) -407.55848 -408.41424 -408.34635 -0.05201 -0.04807 -0.11773
Local -4657.95765 -7192.32454 -661.18523 627.77049 -222.11204 684.70189
n-local -301.99240 -307.46534 -309.74102 -1.37227 -2.11671 3.05764
augment 145.02979 156.48253 150.64453 1.96148 2.60236 -4.18625
Kinetic 1585.12535 1651.28327 1634.42358 8.53436 12.97683 -14.19909
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.8309781 -12.0652580 -10.8897003 -1.1763246 0.0666964 -0.2794169
in kB -14.1487928 -19.3306828 -17.4472310 -1.8846806 0.1068595 -0.4476755
external PRESSURE = -16.9755689 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
-----------------------------------------------------------------------------------------------
0.299E+02 -.556E+02 -.151E+02 -.300E+02 0.542E+02 0.150E+02 0.133E+00 0.134E+01 0.128E+00 0.707E-04 -.157E-03 -.376E-04
0.419E+02 0.213E+02 -.172E+02 -.442E+02 -.203E+02 0.188E+02 0.204E+01 -.993E+00 -.152E+01 0.135E-04 0.723E-04 -.144E-03
0.640E+02 -.104E+02 -.553E+02 -.762E+02 0.801E+01 0.629E+02 0.121E+02 0.218E+01 -.764E+01 -.398E-03 0.127E-03 0.153E-03
0.171E+02 -.238E+03 0.341E+03 -.117E+02 0.262E+03 -.384E+03 -.545E+01 -.241E+02 0.432E+02 -.543E-05 -.388E-04 0.373E-03
-.162E+03 -.235E+03 -.304E+03 0.188E+03 0.260E+03 0.338E+03 -.267E+02 -.251E+02 -.339E+02 -.535E-04 -.263E-03 -.367E-03
0.383E+03 -.125E+03 -.112E+03 -.431E+03 0.123E+03 0.126E+03 0.486E+02 0.191E+01 -.132E+02 0.385E-03 -.423E-03 -.224E-03
0.372E+03 0.592E+02 -.213E+03 -.414E+03 -.498E+02 0.236E+03 0.424E+02 -.948E+01 -.230E+02 -.646E-04 0.343E-03 -.611E-04
-.635E+02 0.277E+03 -.324E+03 0.873E+02 -.310E+03 0.352E+03 -.238E+02 0.340E+02 -.275E+02 -.678E-04 0.175E-03 -.136E-03
-.417E+03 -.155E+03 0.992E+02 0.459E+03 0.161E+03 -.112E+03 -.419E+02 -.595E+01 0.132E+02 0.885E-03 0.239E-03 -.922E-04
0.227E+03 0.195E+03 0.344E+03 -.239E+03 -.216E+03 -.386E+03 0.121E+02 0.217E+02 0.418E+02 -.175E-03 0.109E-03 -.191E-03
-.597E+02 0.650E+02 0.401E+03 0.372E+02 -.558E+02 -.428E+03 0.227E+02 -.952E+01 0.265E+02 -.321E-03 0.279E-03 -.416E-03
-.447E+03 0.205E+03 -.138E+03 0.475E+03 -.216E+03 0.162E+03 -.268E+02 0.115E+02 -.237E+02 0.436E-03 0.241E-03 0.297E-03
-----------------------------------------------------------------------------------------------
-.154E+02 0.254E+01 0.564E+01 -.171E-12 0.000E+00 0.568E-13 0.154E+02 -.254E+01 -.566E+01 0.704E-03 0.703E-03 -.847E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.02666 7.45169 5.43100 0.014637 -0.008910 0.033031
2.96104 4.22316 5.35363 -0.293168 0.041240 0.036417
3.61551 5.83561 5.29550 -0.090789 -0.217509 -0.003354
3.19192 8.21877 4.05541 -0.047008 0.044101 -0.072724
3.86676 8.24962 6.51074 -0.035047 0.036893 0.069964
1.50247 7.39259 5.84239 -0.112958 0.065097 0.035181
1.59241 4.54901 6.09477 -0.102551 -0.043943 -0.009392
3.74467 3.15094 6.22441 0.017037 0.254059 -0.016736
4.96934 6.07716 4.85591 0.131103 -0.130857 0.017482
2.58439 3.52564 3.96517 0.058062 0.278088 0.173051
5.08686 3.73767 3.97104 0.164050 -0.294054 -0.266251
6.10201 3.31566 4.87274 0.296632 -0.024205 0.003331
-----------------------------------------------------------------------------------
total drift: 0.004182 0.003457 -0.017808
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.4449373137 eV
energy without entropy= -59.4565341796 energy(sigma->0) = -59.44880294
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.626 0.960 0.515 2.101
2 0.620 0.937 0.493 2.050
3 0.978 2.090 0.020 3.088
4 1.475 3.751 0.006 5.231
5 1.475 3.750 0.006 5.231
6 1.475 3.750 0.006 5.232
7 1.475 3.750 0.006 5.231
8 1.475 3.748 0.006 5.230
9 1.492 3.643 0.010 5.145
10 1.475 3.744 0.006 5.225
11 1.510 3.546 0.011 5.067
12 1.511 3.533 0.011 5.055
--------------------------------------------------
tot 15.59 37.20 1.10 53.89
total amount of memory used by VASP MPI-rank0 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. 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): 172.462
User time (sec): 171.642
System time (sec): 0.820
Elapsed time (sec): 172.643
Maximum memory used (kb): 913304.
Average memory used (kb): N/A
Minor page faults: 168924
Major page faults: 0
Voluntary context switches: 2449