./iterations/neb0_image02_iter15_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 23:42:02
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 0.305 0.750 0.542- 6 1.58 5 1.59 4 1.60 3 1.78
2 0.297 0.417 0.541- 8 1.56 7 1.57 10 1.58 3 1.76
3 0.360 0.581 0.527- 9 1.47 2 1.76 1 1.78
4 0.315 0.837 0.409- 1 1.60
5 0.384 0.837 0.650- 1 1.59
6 0.153 0.745 0.584- 1 1.58
7 0.158 0.445 0.609- 2 1.57
8 0.358 0.303 0.629- 2 1.56
9 0.495 0.610 0.479- 3 1.47
10 0.269 0.345 0.403- 2 1.58
11 0.514 0.370 0.393- 12 1.40
12 0.617 0.333 0.481- 11 1.40
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)
0.305427160 0.749704630 0.541856950
0.296826050 0.416740290 0.540799390
0.359748460 0.580927860 0.527362160
0.315350920 0.837414010 0.408985670
0.383930100 0.836864620 0.649871770
0.152978080 0.744611770 0.584461390
0.157910880 0.445092370 0.609308860
0.357750010 0.302947740 0.628697160
0.494968080 0.610470380 0.478891030
0.268647690 0.345138700 0.402964940
0.514032700 0.369565000 0.392922130
0.616833580 0.333274430 0.481149290
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)
0.30542716 0.74970463 0.54185695
0.29682605 0.41674029 0.54079939
0.35974846 0.58092786 0.52736216
0.31535092 0.83741401 0.40898567
0.38393010 0.83686462 0.64987177
0.15297808 0.74461177 0.58446139
0.15791088 0.44509237 0.60930886
0.35775001 0.30294774 0.62869716
0.49496808 0.61047038 0.47889103
0.26864769 0.34513870 0.40296494
0.51403270 0.36956500 0.39292213
0.61683358 0.33327443 0.48114929
position of ions in cartesian coordinates (Angst):
3.05427160 7.49704630 5.41856950
2.96826050 4.16740290 5.40799390
3.59748460 5.80927860 5.27362160
3.15350920 8.37414010 4.08985670
3.83930100 8.36864620 6.49871770
1.52978080 7.44611770 5.84461390
1.57910880 4.45092370 6.09308860
3.57750010 3.02947740 6.28697160
4.94968080 6.10470380 4.78891030
2.68647690 3.45138700 4.02964940
5.14032700 3.69565000 3.92922130
6.16833580 3.33274430 4.81149290
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2281
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 : 896
total energy-change (2. order) : 0.8046907E+03 (-0.2576741E+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 = 1702.81741797
-Hartree energ DENC = -7205.70742604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.44842819
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01556054
eigenvalues EBANDS = -440.69714347
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 804.69070585 eV
energy without entropy = 804.67514531 energy(sigma->0) = 804.68551900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.6959890E+03 (-0.6792148E+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 = 1702.81741797
-Hartree energ DENC = -7205.70742604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.44842819
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00921030
eigenvalues EBANDS = -1136.67983678
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 108.70166231 eV
energy without entropy = 108.69245200 energy(sigma->0) = 108.69859220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1682064E+03 (-0.1676821E+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 = 1702.81741797
-Hartree energ DENC = -7205.70742604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.44842819
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00146089
eigenvalues EBANDS = -1304.87848204
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.50473237 eV
energy without entropy = -59.50619326 energy(sigma->0) = -59.50521934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.5068973E+01 (-0.5056555E+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 = 1702.81741797
-Hartree energ DENC = -7205.70742604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.44842819
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01248970
eigenvalues EBANDS = -1309.95848388
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.57370540 eV
energy without entropy = -64.58619510 energy(sigma->0) = -64.57786863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.5281556E-01 (-0.5272431E-01)
number of electron 75.9999885 magnetization
augmentation part 11.8996890 magnetization
Broyden mixing:
rms(total) = 0.20511E+01 rms(broyden)= 0.20429E+01
rms(prec ) = 0.23422E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.81741797
-Hartree energ DENC = -7205.70742604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.44842819
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01248448
eigenvalues EBANDS = -1310.01129421
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.62652095 eV
energy without entropy = -64.63900543 energy(sigma->0) = -64.63068245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.5159704E+01 (-0.1776009E+01)
number of electron 75.9999888 magnetization
augmentation part 11.2082127 magnetization
Broyden mixing:
rms(total) = 0.10835E+01 rms(broyden)= 0.10828E+01
rms(prec ) = 0.11452E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3465
1.3465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.81741797
-Hartree energ DENC = -7292.89359997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.36157811
PAW double counting = 6500.43785003 -6514.59490524
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1221.33925764
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46681659 eV
energy without entropy = -59.47841295 energy(sigma->0) = -59.47068205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.2736510E+00 (-0.1159100E+00)
number of electron 75.9999890 magnetization
augmentation part 11.1542415 magnetization
Broyden mixing:
rms(total) = 0.41793E+00 rms(broyden)= 0.41786E+00
rms(prec ) = 0.45277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4090
1.0927 1.7253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.81741797
-Hartree energ DENC = -7307.10805480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.41906980
PAW double counting = 7966.49015104 -7979.60545933
entropy T*S EENTRO = 0.01159628
eigenvalues EBANDS = -1208.95039032
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.19316557 eV
energy without entropy = -59.20476185 energy(sigma->0) = -59.19703100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2257266E-01 (-0.1472466E-01)
number of electron 75.9999890 magnetization
augmentation part 11.1616318 magnetization
Broyden mixing:
rms(total) = 0.12941E+00 rms(broyden)= 0.12939E+00
rms(prec ) = 0.14685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5306
2.3466 1.1226 1.1226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.81741797
-Hartree energ DENC = -7312.80747248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.83351017
PAW double counting = 8738.64193483 -8751.08308521
entropy T*S EENTRO = 0.01159624
eigenvalues EBANDS = -1204.31699822
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.17059291 eV
energy without entropy = -59.18218915 energy(sigma->0) = -59.17445832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.5648414E-02 (-0.2204224E-02)
number of electron 75.9999890 magnetization
augmentation part 11.1593266 magnetization
Broyden mixing:
rms(total) = 0.35116E-01 rms(broyden)= 0.35057E-01
rms(prec ) = 0.43262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4399
2.4026 1.4389 1.0187 0.8993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.81741797
-Hartree energ DENC = -7317.19079601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.12465495
PAW double counting = 9037.47088935 -9049.65354090
entropy T*S EENTRO = 0.01159625
eigenvalues EBANDS = -1200.48896672
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.17624132 eV
energy without entropy = -59.18783758 energy(sigma->0) = -59.18010674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1434259E-02 (-0.5631388E-03)
number of electron 75.9999890 magnetization
augmentation part 11.1574425 magnetization
Broyden mixing:
rms(total) = 0.17669E-01 rms(broyden)= 0.17664E-01
rms(prec ) = 0.24807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4359
2.4318 1.7257 0.9800 1.0208 1.0208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.81741797
-Hartree energ DENC = -7318.13609497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.16471364
PAW double counting = 9019.12031637 -9031.28802545
entropy T*S EENTRO = 0.01159625
eigenvalues EBANDS = -1199.60010319
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.17767558 eV
energy without entropy = -59.18927184 energy(sigma->0) = -59.18154100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 827
total energy-change (2. order) :-0.1401760E-02 (-0.1313304E-03)
number of electron 75.9999890 magnetization
augmentation part 11.1584425 magnetization
Broyden mixing:
rms(total) = 0.70548E-02 rms(broyden)= 0.70485E-02
rms(prec ) = 0.14035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4664
2.3703 2.2617 1.1487 1.0032 1.0073 1.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.81741797
-Hartree energ DENC = -7318.60137799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17353485
PAW double counting = 8999.55632628 -9011.71373885
entropy T*S EENTRO = 0.01159625
eigenvalues EBANDS = -1199.15533963
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.17907734 eV
energy without entropy = -59.19067360 energy(sigma->0) = -59.18294276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 829
total energy-change (2. order) :-0.1550789E-02 (-0.3277778E-04)
number of electron 75.9999890 magnetization
augmentation part 11.1580011 magnetization
Broyden mixing:
rms(total) = 0.29934E-02 rms(broyden)= 0.29884E-02
rms(prec ) = 0.84088E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5291
2.7722 2.4258 1.4880 1.1056 0.9846 0.9638 0.9638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.81741797
-Hartree energ DENC = -7319.16055027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.18786155
PAW double counting = 8983.61656505 -8995.77733036
entropy T*S EENTRO = 0.01159626
eigenvalues EBANDS = -1198.60869212
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.18062813 eV
energy without entropy = -59.19222439 energy(sigma->0) = -59.18449355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.1536561E-02 (-0.2729336E-04)
number of electron 75.9999890 magnetization
augmentation part 11.1577740 magnetization
Broyden mixing:
rms(total) = 0.27166E-02 rms(broyden)= 0.27158E-02
rms(prec ) = 0.53838E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5304
2.9247 2.3754 1.8858 0.9897 0.9897 1.1533 0.9622 0.9622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.81741797
-Hartree energ DENC = -7319.57663442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19490857
PAW double counting = 8979.71068370 -8991.87103633
entropy T*S EENTRO = 0.01159626
eigenvalues EBANDS = -1198.20160422
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.18216469 eV
energy without entropy = -59.19376095 energy(sigma->0) = -59.18603011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 775
total energy-change (2. order) :-0.1074427E-02 (-0.1328529E-04)
number of electron 75.9999890 magnetization
augmentation part 11.1577787 magnetization
Broyden mixing:
rms(total) = 0.15484E-02 rms(broyden)= 0.15468E-02
rms(prec ) = 0.32434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6061
3.2844 2.4751 2.4751 1.3334 0.9734 0.9734 1.0971 1.0298 0.8130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.81741797
-Hartree energ DENC = -7319.78170940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19515389
PAW double counting = 8984.08086751 -8996.23996918
entropy T*S EENTRO = 0.01159626
eigenvalues EBANDS = -1197.99909996
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.18323912 eV
energy without entropy = -59.19483538 energy(sigma->0) = -59.18710454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 770
total energy-change (2. order) :-0.6674941E-03 (-0.6944178E-05)
number of electron 75.9999890 magnetization
augmentation part 11.1577533 magnetization
Broyden mixing:
rms(total) = 0.92914E-03 rms(broyden)= 0.92763E-03
rms(prec ) = 0.16723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7308
4.7327 2.6726 2.3488 1.6906 0.9655 0.9655 1.0557 1.0557 0.9825 0.8384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.81741797
-Hartree energ DENC = -7319.95328250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19508939
PAW double counting = 8987.70241174 -8999.86093533
entropy T*S EENTRO = 0.01159626
eigenvalues EBANDS = -1197.82870793
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.18390661 eV
energy without entropy = -59.19550287 energy(sigma->0) = -59.18777203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.1863658E-03 (-0.1340290E-05)
number of electron 75.9999890 magnetization
augmentation part 11.1577896 magnetization
Broyden mixing:
rms(total) = 0.50985E-03 rms(broyden)= 0.50961E-03
rms(prec ) = 0.10587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7760
5.3833 2.8085 2.3999 1.8815 0.9658 0.9658 1.1874 1.1874 1.0032 0.9549
0.7988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.81741797
-Hartree energ DENC = -7320.00590668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19462164
PAW double counting = 8986.95556093 -8999.11414314
entropy T*S EENTRO = 0.01159626
eigenvalues EBANDS = -1197.77574375
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.18409298 eV
energy without entropy = -59.19568924 energy(sigma->0) = -59.18795840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1881806E-03 (-0.1352225E-05)
number of electron 75.9999890 magnetization
augmentation part 11.1577999 magnetization
Broyden mixing:
rms(total) = 0.29242E-03 rms(broyden)= 0.29214E-03
rms(prec ) = 0.57139E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8613
6.2830 2.8882 2.3786 2.2909 1.5670 0.9604 0.9604 1.1124 1.1124 0.8455
0.9686 0.9686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.81741797
-Hartree energ DENC = -7320.02997615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19426568
PAW double counting = 8986.94727534 -8999.10616839
entropy T*S EENTRO = 0.01159626
eigenvalues EBANDS = -1197.75119567
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.18428116 eV
energy without entropy = -59.19587742 energy(sigma->0) = -59.18814658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 578
total energy-change (2. order) :-0.8747200E-04 (-0.4118477E-06)
number of electron 75.9999890 magnetization
augmentation part 11.1577763 magnetization
Broyden mixing:
rms(total) = 0.15631E-03 rms(broyden)= 0.15614E-03
rms(prec ) = 0.30086E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9601
7.1446 3.3049 2.7420 2.4512 1.6959 0.9625 0.9625 1.1951 1.1951 1.1586
0.9542 0.8574 0.8574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.81741797
-Hartree energ DENC = -7320.04111981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19438806
PAW double counting = 8986.50423545 -8998.66350245
entropy T*S EENTRO = 0.01159626
eigenvalues EBANDS = -1197.73988789
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.18436863 eV
energy without entropy = -59.19596489 energy(sigma->0) = -59.18823405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 542
total energy-change (2. order) :-0.4610006E-04 (-0.3104475E-06)
number of electron 75.9999890 magnetization
augmentation part 11.1577799 magnetization
Broyden mixing:
rms(total) = 0.11938E-03 rms(broyden)= 0.11932E-03
rms(prec ) = 0.16824E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9490
7.3782 3.7041 2.6283 2.3742 1.8808 1.2825 1.2825 0.9657 0.9657 1.0838
1.0838 0.9857 0.8356 0.8356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.81741797
-Hartree energ DENC = -7320.04549297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19431899
PAW double counting = 8986.30346403 -8998.46265086
entropy T*S EENTRO = 0.01159626
eigenvalues EBANDS = -1197.73557195
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.18441473 eV
energy without entropy = -59.19601099 energy(sigma->0) = -59.18828015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 470
total energy-change (2. order) :-0.1286211E-04 (-0.6683622E-07)
number of electron 75.9999890 magnetization
augmentation part 11.1577774 magnetization
Broyden mixing:
rms(total) = 0.52160E-04 rms(broyden)= 0.52113E-04
rms(prec ) = 0.92595E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0950
8.0022 4.6417 2.9057 2.6217 2.3547 1.6867 1.2300 1.2300 0.9637 0.9637
1.0958 1.0958 0.9377 0.8474 0.8474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.81741797
-Hartree energ DENC = -7320.04576248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19428745
PAW double counting = 8986.52202189 -8998.68109945
entropy T*S EENTRO = 0.01159626
eigenvalues EBANDS = -1197.73539304
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.18442759 eV
energy without entropy = -59.19602385 energy(sigma->0) = -59.18829301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 505
total energy-change (2. order) :-0.1312792E-04 (-0.9091242E-07)
number of electron 75.9999890 magnetization
augmentation part 11.1577732 magnetization
Broyden mixing:
rms(total) = 0.34771E-04 rms(broyden)= 0.34733E-04
rms(prec ) = 0.45487E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0207
8.0965 4.7013 2.9156 2.5506 2.3521 1.7014 1.2052 1.2052 0.9659 0.9659
1.0833 1.0833 0.9147 0.8678 0.8615 0.8615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.81741797
-Hartree energ DENC = -7320.04737776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19430031
PAW double counting = 8986.53677880 -8998.69579118
entropy T*S EENTRO = 0.01159626
eigenvalues EBANDS = -1197.73386891
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.18444072 eV
energy without entropy = -59.19603698 energy(sigma->0) = -59.18830614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3600617E-06 (-0.1178932E-07)
number of electron 75.9999890 magnetization
augmentation part 11.1577732 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1702.81741797
-Hartree energ DENC = -7320.04717891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19428919
PAW double counting = 8986.52787647 -8998.68688229
entropy T*S EENTRO = 0.01159626
eigenvalues EBANDS = -1197.73406356
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.18444108 eV
energy without entropy = -59.19603734 energy(sigma->0) = -59.18830650
--------------------------------------------------------------------------------------------------------
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 -95.7850 2 -95.7611 3 -75.3177 4 -85.5534 5 -85.5346
6 -85.6003 7 -85.6030 8 -85.8036 9 -86.2705 10 -85.5996
11 -87.8334 12 -87.5872
E-fermi : -6.5516 XC(G=0): -2.1955 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.7951 2.00000
2 -30.5733 2.00000
3 -30.4640 2.00000
4 -30.1931 2.00000
5 -29.6766 2.00000
6 -29.6080 2.00000
7 -29.5391 2.00000
8 -29.4347 2.00000
9 -27.2340 2.00000
10 -20.6090 2.00000
11 -15.1314 2.00000
12 -14.6928 2.00000
13 -13.8292 2.00000
14 -13.0097 2.00000
15 -12.8065 2.00000
16 -12.5303 2.00000
17 -12.2353 2.00000
18 -12.0691 2.00000
19 -11.8956 2.00000
20 -11.8719 2.00000
21 -11.8279 2.00000
22 -10.8980 2.00000
23 -10.8353 2.00000
24 -10.6653 2.00000
25 -10.5649 2.00000
26 -10.4950 2.00000
27 -10.4571 2.00000
28 -10.4381 2.00000
29 -9.9738 2.00000
30 -9.8777 2.00000
31 -9.7222 2.00000
32 -9.6924 2.00000
33 -9.4599 2.00000
34 -9.3611 2.00000
35 -8.9941 2.00000
36 -8.9145 2.00000
37 -8.7353 2.00000
38 -6.7193 1.99857
39 -5.3078 -0.00000
40 -2.6606 -0.00000
41 -0.9638 0.00000
42 0.6149 0.00000
43 0.9130 0.00000
44 1.3162 0.00000
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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
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------------------------ 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 820.82307 2182.60019 -1300.61071 -307.08886 57.93317 -391.94127
Hartree 2555.52045 4015.01051 749.51578 -241.74741 82.01813 -353.01930
E(xc) -407.48011 -408.20697 -408.22799 -0.03255 -0.06596 -0.09476
Local -4427.55707 -7318.60594 -546.98909 541.22735 -153.47556 758.92471
n-local -302.89068 -306.97270 -309.82171 -0.69143 -2.62429 2.16875
augment 145.35693 156.03247 150.96406 1.38682 2.48785 -3.94061
Kinetic 1588.74009 1643.85407 1635.83912 4.62892 13.89849 -10.89486
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.4086803 -16.2097260 -9.2519098 -2.3171780 0.1718204 1.2026515
in kB -11.8700195 -25.9708554 -14.8232001 -3.7125300 0.2752867 1.9268609
external PRESSURE = -17.5546917 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
-----------------------------------------------------------------------------------------------
0.926E+01 -.253E+02 -.849E+01 -.120E+02 0.267E+02 0.940E+01 0.259E+01 -.160E+01 -.779E+00 -.459E-04 -.555E-04 0.184E-04
0.175E+02 -.981E+01 -.265E+02 -.219E+02 0.781E+01 0.273E+02 0.394E+01 0.273E+01 -.128E+01 0.548E-04 0.101E-04 0.332E-04
0.637E+02 -.973E+01 -.550E+02 -.763E+02 0.825E+01 0.610E+02 0.125E+02 0.247E+01 -.585E+01 0.561E-04 0.655E-04 0.373E-04
0.201E+02 -.223E+03 0.329E+03 -.173E+02 0.251E+03 -.370E+03 -.265E+01 -.283E+02 0.403E+02 -.993E-05 -.851E-05 0.205E-04
-.161E+03 -.215E+03 -.298E+03 0.185E+03 0.242E+03 0.331E+03 -.236E+02 -.281E+02 -.330E+02 -.731E-05 -.115E-03 0.301E-04
0.378E+03 -.102E+03 -.114E+03 -.426E+03 0.101E+03 0.128E+03 0.479E+02 0.897E+00 -.134E+02 -.339E-04 -.580E-04 0.333E-04
0.376E+03 0.359E+02 -.202E+03 -.421E+03 -.280E+02 0.225E+03 0.442E+02 -.737E+01 -.220E+02 -.568E-04 -.743E-05 0.104E-03
-.695E+02 0.271E+03 -.319E+03 0.882E+02 -.310E+03 0.348E+03 -.175E+02 0.386E+02 -.285E+02 -.411E-05 -.424E-04 0.153E-04
-.393E+03 -.152E+03 0.110E+03 0.432E+03 0.159E+03 -.124E+03 -.394E+02 -.660E+01 0.140E+02 0.137E-03 -.845E-04 0.990E-04
0.212E+03 0.191E+03 0.349E+03 -.222E+03 -.214E+03 -.392E+03 0.945E+01 0.236E+02 0.424E+02 0.654E-05 -.474E-04 -.364E-04
-.448E+02 0.592E+02 0.388E+03 0.189E+02 -.507E+02 -.416E+03 0.254E+02 -.855E+01 0.270E+02 0.714E-04 0.190E-04 0.296E-04
-.443E+03 0.183E+03 -.147E+03 0.473E+03 -.193E+03 0.172E+03 -.289E+02 0.105E+02 -.242E+02 -.465E-04 0.189E-03 0.523E-04
-----------------------------------------------------------------------------------------------
-.339E+02 0.174E+01 0.529E+01 -.568E-13 0.114E-12 -.284E-13 0.339E+02 -.173E+01 -.529E+01 0.122E-03 -.135E-03 0.437E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.05427 7.49705 5.41857 -0.169478 -0.178329 0.133275
2.96826 4.16740 5.40799 -0.520349 0.722955 -0.491793
3.59748 5.80928 5.27362 -0.029111 0.996233 0.154785
3.15351 8.37414 4.08986 0.136766 -0.612489 0.040556
3.83930 8.36865 6.49872 0.072635 -0.558226 -0.093699
1.52978 7.44612 5.84461 -0.104243 -0.143160 0.036380
1.57911 4.45092 6.09309 -0.581364 0.488112 0.172861
3.57750 3.02948 6.28697 1.123335 -0.191663 0.648021
4.94968 6.10470 4.78891 -0.169095 -0.401762 0.113462
2.68648 3.45139 4.02965 -0.170105 0.138940 -0.644119
5.14033 3.69565 3.92922 -0.413492 -0.035024 -0.594631
6.16834 3.33274 4.81149 0.824501 -0.225587 0.524902
-----------------------------------------------------------------------------------
total drift: 0.015785 0.008949 -0.001417
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.1844410811 eV
energy without entropy= -59.1960373429 energy(sigma->0) = -59.18830650
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.618 0.924 0.485 2.027
2 0.624 0.959 0.520 2.103
3 0.980 2.050 0.018 3.047
4 1.475 3.744 0.006 5.225
5 1.475 3.745 0.006 5.226
6 1.475 3.750 0.006 5.231
7 1.474 3.757 0.006 5.238
8 1.475 3.759 0.006 5.240
9 1.493 3.635 0.009 5.137
10 1.475 3.756 0.006 5.237
11 1.510 3.552 0.012 5.073
12 1.510 3.543 0.012 5.065
--------------------------------------------------
tot 15.58 37.17 1.09 53.85
total amount of memory used by VASP MPI-rank0 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 181.820
User time (sec): 180.868
System time (sec): 0.952
Elapsed time (sec): 182.437
Maximum memory used (kb): 916404.
Average memory used (kb): N/A
Minor page faults: 171039
Major page faults: 0
Voluntary context switches: 4648