./iterations/neb0_image09_iter18_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 23:52:27
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 1.58 3 1.85
2 0.330 0.305 0.544- 12 1.54 10 1.58 8 1.59 7 1.60
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 0.856 0.644- 1 1.58
6 0.178 0.726 0.567- 1 1.58
7 0.244 0.419 0.617- 2 1.60
8 0.298 0.173 0.626- 2 1.59
9 0.554 0.687 0.470- 3 1.44
10 0.278 0.295 0.396- 2 1.58
11 0.399 0.537 0.406- 3 1.42
12 0.484 0.320 0.546- 2 1.54
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)
0.322988180 0.771977140 0.524897350
0.330423360 0.304806790 0.544355750
0.432127360 0.623500780 0.512931780
0.319292660 0.861717920 0.394759230
0.385065300 0.855732330 0.643992210
0.177554950 0.725570800 0.566939090
0.243991600 0.419125090 0.616565260
0.297632080 0.172602920 0.626060320
0.553639750 0.686707370 0.469560320
0.278405520 0.294607530 0.395559000
0.399130220 0.536602000 0.405554130
0.484152740 0.319801110 0.546096300
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)
0.32298818 0.77197714 0.52489735
0.33042336 0.30480679 0.54435575
0.43212736 0.62350078 0.51293178
0.31929266 0.86171792 0.39475923
0.38506530 0.85573233 0.64399221
0.17755495 0.72557080 0.56693909
0.24399160 0.41912509 0.61656526
0.29763208 0.17260292 0.62606032
0.55363975 0.68670737 0.46956032
0.27840552 0.29460753 0.39555900
0.39913022 0.53660200 0.40555413
0.48415274 0.31980111 0.54609630
position of ions in cartesian coordinates (Angst):
3.22988180 7.71977140 5.24897350
3.30423360 3.04806790 5.44355750
4.32127360 6.23500780 5.12931780
3.19292660 8.61717920 3.94759230
3.85065300 8.55732330 6.43992210
1.77554950 7.25570800 5.66939090
2.43991600 4.19125090 6.16565260
2.97632080 1.72602920 6.26060320
5.53639750 6.86707370 4.69560320
2.78405520 2.94607530 3.95559000
3.99130220 5.36602000 4.05554130
4.84152740 3.19801110 5.46096300
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2275
Maximum index for augmentation-charges 4058 (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) : 0.7985477E+03 (-0.2596724E+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 = 1869.14426489
-Hartree energ DENC = -7361.60991941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.64679418
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00239986
eigenvalues EBANDS = -457.44970342
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 798.54770475 eV
energy without entropy = 798.54530489 energy(sigma->0) = 798.54690480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.6970772E+03 (-0.6801660E+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 = 1869.14426489
-Hartree energ DENC = -7361.60991941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.64679418
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00438958
eigenvalues EBANDS = -1154.52885662
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.47054127 eV
energy without entropy = 101.46615169 energy(sigma->0) = 101.46907808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 814
total energy-change (2. order) :-0.1648058E+03 (-0.1644477E+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 = 1869.14426489
-Hartree energ DENC = -7361.60991941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.64679418
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01192867
eigenvalues EBANDS = -1319.34220158
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.33526459 eV
energy without entropy = -63.34719326 energy(sigma->0) = -63.33924081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.4704270E+01 (-0.4687546E+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 = 1869.14426489
-Hartree energ DENC = -7361.60991941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.64679418
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159847
eigenvalues EBANDS = -1324.04614099
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.03953420 eV
energy without entropy = -68.05113267 energy(sigma->0) = -68.04340036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.5468116E-01 (-0.5452363E-01)
number of electron 75.9999631 magnetization
augmentation part 12.0699560 magnetization
Broyden mixing:
rms(total) = 0.19869E+01 rms(broyden)= 0.19827E+01
rms(prec ) = 0.22749E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1869.14426489
-Hartree energ DENC = -7361.60991941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.64679418
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159651
eigenvalues EBANDS = -1324.10082019
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.09421536 eV
energy without entropy = -68.10581187 energy(sigma->0) = -68.09808087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 883
total energy-change (2. order) : 0.4638457E+01 (-0.1885297E+01)
number of electron 75.9999658 magnetization
augmentation part 11.2392768 magnetization
Broyden mixing:
rms(total) = 0.10932E+01 rms(broyden)= 0.10926E+01
rms(prec ) = 0.11437E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2749
1.2749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1869.14426489
-Hartree energ DENC = -7460.89693366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.25966516
PAW double counting = 6581.07951142 -6595.83146578
entropy T*S EENTRO = 0.01159646
eigenvalues EBANDS = -1223.95490089
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.45575860 eV
energy without entropy = -63.46735506 energy(sigma->0) = -63.45962409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.1525647E+00 (-0.9611017E-01)
number of electron 75.9999657 magnetization
augmentation part 11.2076720 magnetization
Broyden mixing:
rms(total) = 0.39801E+00 rms(broyden)= 0.39798E+00
rms(prec ) = 0.43073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3373
1.0648 1.6099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1869.14426489
-Hartree energ DENC = -7472.71778548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.12774794
PAW double counting = 8093.01739746 -8106.40960338
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1214.20931560
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.30319393 eV
energy without entropy = -63.31479039 energy(sigma->0) = -63.30705942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.2492078E-02 (-0.8886900E-02)
number of electron 75.9999657 magnetization
augmentation part 11.2119671 magnetization
Broyden mixing:
rms(total) = 0.13728E+00 rms(broyden)= 0.13727E+00
rms(prec ) = 0.15309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5220
1.0895 1.0895 2.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1869.14426489
-Hartree energ DENC = -7478.76977563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.55305399
PAW double counting = 8884.93533869 -8897.53958174
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1209.36810230
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.30070186 eV
energy without entropy = -63.31229831 energy(sigma->0) = -63.30456734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.1035942E-01 (-0.1879031E-02)
number of electron 75.9999657 magnetization
augmentation part 11.2064099 magnetization
Broyden mixing:
rms(total) = 0.32052E-01 rms(broyden)= 0.32041E-01
rms(prec ) = 0.38227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4988
2.4173 1.5710 1.0034 1.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1869.14426489
-Hartree energ DENC = -7484.06722097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90061785
PAW double counting = 9305.09634272 -9317.31414229
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1204.81502372
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.31106128 eV
energy without entropy = -63.32265773 energy(sigma->0) = -63.31492676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1590484E-02 (-0.4445330E-03)
number of electron 75.9999657 magnetization
augmentation part 11.2051739 magnetization
Broyden mixing:
rms(total) = 0.15866E-01 rms(broyden)= 0.15854E-01
rms(prec ) = 0.20121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4312
2.4690 1.8137 0.9621 0.9621 0.9491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1869.14426489
-Hartree energ DENC = -7485.17106216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93893639
PAW double counting = 9269.40648546 -9281.60549686
entropy T*S EENTRO = 0.01159646
eigenvalues EBANDS = -1203.76987973
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.31265176 eV
energy without entropy = -63.32424822 energy(sigma->0) = -63.31651725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 862
total energy-change (2. order) :-0.9488736E-03 (-0.5582549E-04)
number of electron 75.9999657 magnetization
augmentation part 11.2058467 magnetization
Broyden mixing:
rms(total) = 0.72119E-02 rms(broyden)= 0.72101E-02
rms(prec ) = 0.11296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4566
2.5368 2.0577 1.1342 1.1342 0.8624 1.0138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1869.14426489
-Hartree energ DENC = -7485.54462831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94653759
PAW double counting = 9251.93509769 -9264.12583191
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1203.41314083
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.31360064 eV
energy without entropy = -63.32519709 energy(sigma->0) = -63.31746612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.1196797E-02 (-0.3065526E-04)
number of electron 75.9999657 magnetization
augmentation part 11.2061107 magnetization
Broyden mixing:
rms(total) = 0.28544E-02 rms(broyden)= 0.28513E-02
rms(prec ) = 0.64342E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4810
2.6935 2.3835 1.4442 1.0112 1.0112 0.9116 0.9116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1869.14426489
-Hartree energ DENC = -7485.98044771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.95291956
PAW double counting = 9232.61294542 -9244.80493454
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1202.98364530
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.31479744 eV
energy without entropy = -63.32639389 energy(sigma->0) = -63.31866292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.8780243E-03 (-0.1253754E-04)
number of electron 75.9999657 magnetization
augmentation part 11.2059729 magnetization
Broyden mixing:
rms(total) = 0.28042E-02 rms(broyden)= 0.28034E-02
rms(prec ) = 0.45631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5498
2.8545 2.4170 1.9899 1.1461 1.1461 1.0057 0.9198 0.9198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1869.14426489
-Hartree energ DENC = -7486.33054982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.95776226
PAW double counting = 9224.64543714 -9236.83976783
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1202.63692234
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.31567546 eV
energy without entropy = -63.32727191 energy(sigma->0) = -63.31954094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.7283350E-03 (-0.1300544E-04)
number of electron 75.9999657 magnetization
augmentation part 11.2052567 magnetization
Broyden mixing:
rms(total) = 0.14506E-02 rms(broyden)= 0.14494E-02
rms(prec ) = 0.25968E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5784
3.2933 2.4696 2.1442 1.3112 0.9104 1.0525 1.0525 0.9860 0.9860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1869.14426489
-Hartree energ DENC = -7486.65259945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96298880
PAW double counting = 9229.98608213 -9242.18117824
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1202.32006217
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.31640379 eV
energy without entropy = -63.32800025 energy(sigma->0) = -63.32026928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 851
total energy-change (2. order) :-0.2920095E-03 (-0.3474385E-05)
number of electron 75.9999657 magnetization
augmentation part 11.2057815 magnetization
Broyden mixing:
rms(total) = 0.65055E-03 rms(broyden)= 0.64952E-03
rms(prec ) = 0.14181E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6431
3.9637 2.6153 2.2483 1.4838 1.0840 1.0840 1.1570 0.9662 0.9142 0.9142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1869.14426489
-Hartree energ DENC = -7486.74549314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96036312
PAW double counting = 9231.02711284 -9243.21891688
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1202.22812688
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.31669580 eV
energy without entropy = -63.32829226 energy(sigma->0) = -63.32056129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 591
total energy-change (2. order) :-0.1967530E-03 (-0.1307738E-05)
number of electron 75.9999657 magnetization
augmentation part 11.2056547 magnetization
Broyden mixing:
rms(total) = 0.43408E-03 rms(broyden)= 0.43379E-03
rms(prec ) = 0.86171E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7567
4.8911 2.7482 2.3968 1.9181 1.1394 1.1394 1.1360 1.1360 0.9316 0.9433
0.9433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1869.14426489
-Hartree energ DENC = -7486.85937204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96156212
PAW double counting = 9232.35079723 -9244.54348862
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1202.11475638
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.31689256 eV
energy without entropy = -63.32848901 energy(sigma->0) = -63.32075804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 686
total energy-change (2. order) :-0.1254013E-03 (-0.8548878E-06)
number of electron 75.9999657 magnetization
augmentation part 11.2056211 magnetization
Broyden mixing:
rms(total) = 0.28742E-03 rms(broyden)= 0.28730E-03
rms(prec ) = 0.50845E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8281
5.9778 2.9131 2.4377 2.1031 1.4228 1.0846 1.0846 1.2184 0.9091 0.9091
0.9809 0.8965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1869.14426489
-Hartree energ DENC = -7486.90544546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96183645
PAW double counting = 9232.59421141 -9244.78684563
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1202.06913986
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.31701796 eV
energy without entropy = -63.32861441 energy(sigma->0) = -63.32088344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.6094658E-04 (-0.3280658E-06)
number of electron 75.9999657 magnetization
augmentation part 11.2056336 magnetization
Broyden mixing:
rms(total) = 0.17110E-03 rms(broyden)= 0.17099E-03
rms(prec ) = 0.30247E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9084
6.5506 3.1668 2.4903 2.3129 1.7119 1.2721 1.2721 1.1122 1.1122 0.9286
0.9286 0.9988 0.9517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1869.14426489
-Hartree energ DENC = -7486.92105082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96177809
PAW double counting = 9232.17762154 -9244.37029416
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1202.05349869
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.31707891 eV
energy without entropy = -63.32867536 energy(sigma->0) = -63.32094439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) :-0.3933216E-04 (-0.2710678E-06)
number of electron 75.9999657 magnetization
augmentation part 11.2056494 magnetization
Broyden mixing:
rms(total) = 0.12448E-03 rms(broyden)= 0.12435E-03
rms(prec ) = 0.17482E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9220
7.0559 3.5039 2.6214 2.2902 1.8864 1.3084 1.1196 1.1196 1.1224 1.1224
0.9355 0.9355 0.9432 0.9432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1869.14426489
-Hartree energ DENC = -7486.92637423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96167609
PAW double counting = 9231.85221726 -9244.04490255
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1202.04809995
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.31711824 eV
energy without entropy = -63.32871469 energy(sigma->0) = -63.32098372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.8399112E-05 (-0.5954408E-07)
number of electron 75.9999657 magnetization
augmentation part 11.2056494 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1869.14426489
-Hartree energ DENC = -7486.92788486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96167924
PAW double counting = 9231.88705244 -9244.07967030
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1202.04666829
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.31712664 eV
energy without entropy = -63.32872309 energy(sigma->0) = -63.32099212
--------------------------------------------------------------------------------------------------------
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 -96.1253 2 -95.7467 3 -76.9186 4 -86.1077 5 -85.9702
6 -86.0546 7 -85.5330 8 -85.4644 9 -86.3294 10 -85.6055
11 -86.6252 12 -85.9282
E-fermi : -6.2348 XC(G=0): -2.1630 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.8511 2.00000
2 -30.6856 2.00000
3 -30.6201 2.00000
4 -30.0550 2.00000
5 -30.0071 2.00000
6 -29.9208 2.00000
7 -29.8360 2.00000
8 -29.5507 2.00000
9 -29.4052 2.00000
10 -20.0452 2.00000
11 -14.6683 2.00000
12 -14.0006 2.00000
13 -13.9870 2.00000
14 -13.1363 2.00000
15 -12.5112 2.00000
16 -12.2875 2.00000
17 -12.2480 2.00000
18 -12.2162 2.00000
19 -12.0704 2.00000
20 -11.7359 2.00000
21 -11.0823 2.00000
22 -10.9278 2.00000
23 -10.8987 2.00000
24 -10.7773 2.00000
25 -10.6436 2.00000
26 -10.4758 2.00000
27 -10.4613 2.00000
28 -10.4154 2.00000
29 -10.4047 2.00000
30 -10.2640 2.00000
31 -9.8986 2.00000
32 -9.8709 2.00000
33 -9.7705 2.00000
34 -9.5509 2.00000
35 -9.5379 2.00000
36 -9.4231 2.00000
37 -9.3443 2.00000
38 -6.4016 1.99655
39 -1.6974 -0.00000
40 -1.5524 -0.00000
41 -0.8061 0.00000
42 0.2312 0.00000
43 1.1902 0.00000
44 1.3658 0.00000
45 1.4045 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.8522 2.00000
2 -30.6870 2.00000
3 -30.6213 2.00000
4 -30.0564 2.00000
5 -30.0085 2.00000
6 -29.9220 2.00000
7 -29.8374 2.00000
8 -29.5519 2.00000
9 -29.4066 2.00000
10 -20.0456 2.00000
11 -14.6692 2.00000
12 -14.0015 2.00000
13 -13.9877 2.00000
14 -13.1371 2.00000
15 -12.5120 2.00000
16 -12.2886 2.00000
17 -12.2489 2.00000
18 -12.2172 2.00000
19 -12.0713 2.00000
20 -11.7370 2.00000
21 -11.0833 2.00000
22 -10.9292 2.00000
23 -10.8999 2.00000
24 -10.7786 2.00000
25 -10.6447 2.00000
26 -10.4773 2.00000
27 -10.4625 2.00000
28 -10.4168 2.00000
29 -10.4064 2.00000
30 -10.2652 2.00000
31 -9.9000 2.00000
32 -9.8727 2.00000
33 -9.7721 2.00000
34 -9.5526 2.00000
35 -9.5394 2.00000
36 -9.4247 2.00000
37 -9.3457 2.00000
38 -6.4038 2.00126
39 -1.7038 -0.00000
40 -1.5612 -0.00000
41 -0.7556 0.00000
42 0.2635 0.00000
43 0.7610 0.00000
44 1.4451 0.00000
45 1.5138 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -31.8522 2.00000
2 -30.6876 2.00000
3 -30.6204 2.00000
4 -30.0563 2.00000
5 -30.0080 2.00000
6 -29.9229 2.00000
7 -29.8374 2.00000
8 -29.5518 2.00000
9 -29.4069 2.00000
10 -20.0457 2.00000
11 -14.6685 2.00000
12 -14.0016 2.00000
13 -13.9884 2.00000
14 -13.1386 2.00000
15 -12.5225 2.00000
16 -12.2967 2.00000
17 -12.2185 2.00000
18 -12.2119 2.00000
19 -12.0729 2.00000
20 -11.7510 2.00000
21 -11.0582 2.00000
22 -10.9407 2.00000
23 -10.9021 2.00000
24 -10.7878 2.00000
25 -10.6453 2.00000
26 -10.4859 2.00000
27 -10.4727 2.00000
28 -10.4326 2.00000
29 -10.3953 2.00000
30 -10.2570 2.00000
31 -9.8851 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
19.893 27.764 0.002 -0.000 -0.001 0.003 -0.000 -0.002
27.764 38.753 0.002 -0.000 -0.002 0.004 -0.000 -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 -0.002 0.002 0.001 4.385 0.004 0.001 8.184
0.003 0.004 8.180 -0.002 0.004 15.274 -0.003 0.007
-0.000 -0.000 -0.002 8.185 0.001 -0.003 15.283 0.002
-0.002 -0.003 0.004 0.001 8.184 0.007 0.002 15.281
total augmentation occupancy for first ion, spin component: 1
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1.457 -0.977 5.202 -0.384 0.783 -1.679 0.166 -0.346
0.499 -0.331 -0.384 6.263 0.158 0.166 -2.148 -0.072
-0.934 0.630 0.783 0.158 5.709 -0.347 -0.073 -1.912
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-0.192 0.116 0.166 -2.148 -0.073 -0.066 0.772 0.029
0.377 -0.238 -0.346 -0.072 -1.912 0.145 0.029 0.674
------------------------ 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 -448.29554 3451.94479 -1134.50970 249.10890 -1.78641 -243.46819
Hartree 1464.99577 5137.60582 884.32978 137.24501 -27.10141 -200.87689
E(xc) -408.75575 -408.73508 -408.87660 0.35339 0.15133 -0.07530
Local -2096.57045 -9688.24620 -839.82173 -360.68731 44.80580 439.43104
n-local -303.17318 -308.26740 -306.27125 2.63967 2.94965 -1.61726
augment 150.28695 152.64532 151.00954 -3.14640 -1.87300 0.77611
Kinetic 1612.03608 1631.68956 1623.29394 -23.48991 -17.53756 6.72077
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.3974924 -11.2845618 -10.7673924 2.0233467 -0.3915946 0.8902841
in kB -15.0564494 -18.0798691 -17.2512720 3.2417602 -0.6274040 1.4263930
external PRESSURE = -16.7958635 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
-----------------------------------------------------------------------------------------------
0.268E+02 -.169E+02 -.979E+00 -.270E+02 0.174E+02 0.120E+01 0.253E+00 -.643E+00 -.737E-01 0.170E-03 -.111E-03 -.251E-03
0.201E+02 0.499E+02 -.278E+02 -.201E+02 -.517E+02 0.278E+02 -.198E+01 0.162E+01 0.441E+00 0.155E-03 0.273E-03 -.901E-04
-.410E+02 0.310E+01 -.177E+03 0.381E+02 -.150E+02 0.213E+03 0.297E+01 0.124E+02 -.352E+02 -.131E-03 0.647E-04 0.142E-03
0.637E+02 -.199E+03 0.337E+03 -.648E+02 0.228E+03 -.379E+03 0.109E+01 -.291E+02 0.414E+02 0.198E-03 0.655E-05 0.726E-04
-.121E+03 -.168E+03 -.328E+03 0.141E+03 0.195E+03 0.367E+03 -.194E+02 -.274E+02 -.382E+02 -.491E-04 -.496E-03 -.265E-03
0.397E+03 0.967E-01 -.109E+03 -.443E+03 -.147E+02 0.123E+03 0.466E+02 0.146E+02 -.141E+02 0.609E-03 -.893E-04 -.662E-04
0.272E+03 -.773E+02 -.266E+03 -.299E+03 0.110E+03 0.287E+03 0.274E+02 -.334E+02 -.220E+02 0.116E-03 0.400E-04 -.301E-03
0.105E+03 0.218E+03 -.233E+03 -.115E+03 -.259E+03 0.259E+03 0.101E+02 0.405E+02 -.261E+02 0.213E-03 0.337E-03 -.306E-03
-.492E+03 -.142E+03 0.971E+02 0.531E+03 0.158E+03 -.109E+03 -.390E+02 -.155E+02 0.119E+02 0.466E-03 0.996E-04 -.105E-03
0.179E+03 0.124E+03 0.374E+03 -.196E+03 -.127E+03 -.422E+03 0.167E+02 0.273E+01 0.474E+02 0.237E-03 -.242E-04 0.156E-03
0.116E+01 0.123E+03 0.399E+03 -.904E+01 -.150E+03 -.432E+03 0.762E+01 0.278E+02 0.336E+02 -.112E-03 -.218E-03 -.572E-04
-.410E+03 0.965E+02 -.643E+02 0.464E+03 -.916E+02 0.647E+02 -.526E+02 -.454E+01 -.262E+00 -.246E-03 0.117E-03 -.316E-03
-----------------------------------------------------------------------------------------------
0.150E+00 0.110E+02 0.122E+01 0.000E+00 -.711E-13 0.568E-13 -.149E+00 -.110E+02 -.121E+01 0.163E-02 0.967E-06 -.139E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.22988 7.71977 5.24897 0.006927 -0.128629 0.142284
3.30423 3.04807 5.44356 -1.938837 -0.108886 0.446477
4.32127 6.23501 5.12932 0.058978 0.487187 0.429135
3.19293 8.61718 3.94759 -0.018031 -0.131788 -0.088973
3.85065 8.55732 6.43992 0.087781 -0.174529 -0.091143
1.77555 7.25571 5.66939 0.154809 -0.091417 -0.207662
2.43992 4.19125 6.16565 0.635136 -0.226744 -0.216703
2.97632 1.72603 6.26060 -0.037894 -0.133034 -0.168333
5.53640 6.86707 4.69560 0.002932 -0.046908 -0.050967
2.78406 2.94608 3.95559 -0.030817 -0.231680 -0.121368
3.99130 5.36602 4.05554 -0.248308 0.447159 -0.220917
4.84153 3.19801 5.46096 1.327324 0.339270 0.148169
-----------------------------------------------------------------------------------
total drift: 0.003372 -0.005082 0.003275
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -63.3171266364 eV
energy without entropy= -63.3287230899 energy(sigma->0) = -63.32099212
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.930 0.480 2.044
2 0.615 0.966 0.568 2.148
3 1.054 1.842 0.039 2.935
4 1.476 3.744 0.006 5.227
5 1.476 3.745 0.006 5.227
6 1.476 3.744 0.006 5.226
7 1.474 3.745 0.006 5.225
8 1.474 3.753 0.006 5.232
9 1.494 3.642 0.010 5.146
10 1.474 3.753 0.006 5.234
11 1.494 3.648 0.011 5.153
12 1.475 3.765 0.007 5.247
--------------------------------------------------
tot 15.62 37.28 1.15 54.04
total amount of memory used by VASP MPI-rank0 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 177.285
User time (sec): 176.449
System time (sec): 0.836
Elapsed time (sec): 177.453
Maximum memory used (kb): 907928.
Average memory used (kb): N/A
Minor page faults: 165694
Major page faults: 0
Voluntary context switches: 2999