./iterations/neb0_image05_iter97_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 04:29:41
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 0.306 0.767 0.545- 6 1.58 4 1.58 5 1.58 3 1.84
2 0.301 0.365 0.501- 8 1.58 10 1.58 11 1.59 7 1.60
3 0.407 0.615 0.561- 9 1.36 1 1.84
4 0.322 0.826 0.400- 1 1.58
5 0.370 0.861 0.655- 1 1.58
6 0.154 0.740 0.580- 1 1.58
7 0.207 0.478 0.565- 2 1.60
8 0.357 0.279 0.621- 2 1.58
9 0.527 0.648 0.506- 3 1.36
10 0.205 0.282 0.406- 2 1.58
11 0.418 0.417 0.407- 2 1.59
12 0.650 0.295 0.501-
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)
0.305896910 0.767419840 0.545270520
0.301022070 0.364707090 0.500933920
0.407241320 0.614873020 0.561487670
0.321902080 0.826264250 0.399539540
0.370104970 0.861427100 0.655199060
0.154381940 0.740002060 0.579566390
0.206694690 0.477520710 0.564572740
0.357163440 0.279181860 0.621002210
0.526800530 0.647680300 0.505592750
0.205127500 0.282402000 0.406226280
0.417916520 0.416649530 0.406743890
0.650151710 0.294624120 0.501135750
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)
0.30589691 0.76741984 0.54527052
0.30102207 0.36470709 0.50093392
0.40724132 0.61487302 0.56148767
0.32190208 0.82626425 0.39953954
0.37010497 0.86142710 0.65519906
0.15438194 0.74000206 0.57956639
0.20669469 0.47752071 0.56457274
0.35716344 0.27918186 0.62100221
0.52680053 0.64768030 0.50559275
0.20512750 0.28240200 0.40622628
0.41791652 0.41664953 0.40674389
0.65015171 0.29462412 0.50113575
position of ions in cartesian coordinates (Angst):
3.05896910 7.67419840 5.45270520
3.01022070 3.64707090 5.00933920
4.07241320 6.14873020 5.61487670
3.21902080 8.26264250 3.99539540
3.70104970 8.61427100 6.55199060
1.54381940 7.40002060 5.79566390
2.06694690 4.77520710 5.64572740
3.57163440 2.79181860 6.21002210
5.26800530 6.47680300 5.05592750
2.05127500 2.82402000 4.06226280
4.17916520 4.16649530 4.06743890
6.50151710 2.94624120 5.01135750
--------------------------------------------------------------------------------------------------------
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 2272
Maximum index for augmentation-charges 4066 (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) : 0.7859292E+03 (-0.2595025E+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 = 1446.66110787
-Hartree energ DENC = -6947.63871243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.58017353
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00647622
eigenvalues EBANDS = -460.48079368
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 785.92916772 eV
energy without entropy = 785.93564394 energy(sigma->0) = 785.93132646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6882271E+03 (-0.6720576E+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 = 1446.66110787
-Hartree energ DENC = -6947.63871243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.58017353
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00235106
eigenvalues EBANDS = -1148.71202356
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 97.70206299 eV
energy without entropy = 97.70441405 energy(sigma->0) = 97.70284668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) :-0.1598754E+03 (-0.1591679E+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 = 1446.66110787
-Hartree energ DENC = -6947.63871243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.58017353
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00283405
eigenvalues EBANDS = -1308.59261415
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.17334249 eV
energy without entropy = -62.17617654 energy(sigma->0) = -62.17428717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.4291060E+01 (-0.4280012E+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 = 1446.66110787
-Hartree energ DENC = -6947.63871243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.58017353
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01167139
eigenvalues EBANDS = -1312.89251187
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.46440287 eV
energy without entropy = -66.47607426 energy(sigma->0) = -66.46829333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 886
total energy-change (2. order) :-0.8409521E-01 (-0.8393543E-01)
number of electron 75.9999951 magnetization
augmentation part 12.0746007 magnetization
Broyden mixing:
rms(total) = 0.20697E+01 rms(broyden)= 0.20658E+01
rms(prec ) = 0.25490E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.66110787
-Hartree energ DENC = -6947.63871243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.58017353
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159620
eigenvalues EBANDS = -1312.97653189
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.54849808 eV
energy without entropy = -66.56009428 energy(sigma->0) = -66.55236348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 812
total energy-change (2. order) : 0.1952609E+01 (-0.9305802E+01)
number of electron 75.9999931 magnetization
augmentation part 10.9950157 magnetization
Broyden mixing:
rms(total) = 0.20006E+01 rms(broyden)= 0.19973E+01
rms(prec ) = 0.26716E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5252
0.5252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.66110787
-Hartree energ DENC = -7046.10664861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.54251937
PAW double counting = 6548.34043438 -6563.27562733
entropy T*S EENTRO = -0.14765220
eigenvalues EBANDS = -1216.34252637
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.59588911 eV
energy without entropy = -64.44823691 energy(sigma->0) = -64.54667171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 843
total energy-change (2. order) : 0.3221836E+01 (-0.3696744E+01)
number of electron 75.9999951 magnetization
augmentation part 11.2938078 magnetization
Broyden mixing:
rms(total) = 0.10610E+01 rms(broyden)= 0.10570E+01
rms(prec ) = 0.14466E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8488
1.3587 0.3388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.66110787
-Hartree energ DENC = -7046.35640296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.22601582
PAW double counting = 7041.97569847 -7055.92171510
entropy T*S EENTRO = 0.01159666
eigenvalues EBANDS = -1213.70285782
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.37405329 eV
energy without entropy = -61.38564995 energy(sigma->0) = -61.37791884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 809
total energy-change (2. order) : 0.1831368E+01 (-0.1277046E+00)
number of electron 75.9999948 magnetization
augmentation part 11.1640636 magnetization
Broyden mixing:
rms(total) = 0.36800E+00 rms(broyden)= 0.36749E+00
rms(prec ) = 0.46415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0961
1.9391 1.0146 0.3345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.66110787
-Hartree energ DENC = -7055.41381881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.05972744
PAW double counting = 8126.23227597 -8139.41347101
entropy T*S EENTRO = -0.07000204
eigenvalues EBANDS = -1204.33100827
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.54268507 eV
energy without entropy = -59.47268303 energy(sigma->0) = -59.51935106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.1003130E+01 (-0.1125954E+01)
number of electron 75.9999934 magnetization
augmentation part 11.0188345 magnetization
Broyden mixing:
rms(total) = 0.13246E+01 rms(broyden)= 0.13197E+01
rms(prec ) = 0.19828E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9133
1.9374 1.0617 0.3271 0.3271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.66110787
-Hartree energ DENC = -7056.88157173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.36312855
PAW double counting = 8976.53808290 -8988.85828418
entropy T*S EENTRO = -0.13131782
eigenvalues EBANDS = -1204.96946472
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.54581534 eV
energy without entropy = -60.41449753 energy(sigma->0) = -60.50204274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) : 0.9141654E+00 (-0.5810702E+00)
number of electron 75.9999952 magnetization
augmentation part 11.2442493 magnetization
Broyden mixing:
rms(total) = 0.70519E+00 rms(broyden)= 0.69645E+00
rms(prec ) = 0.10935E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9983
2.3460 1.0116 1.0116 0.3112 0.3112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.66110787
-Hartree energ DENC = -7058.40991162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.39496421
PAW double counting = 8984.01540006 -8996.30531761
entropy T*S EENTRO = 0.06594446
eigenvalues EBANDS = -1202.78634111
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.63164996 eV
energy without entropy = -59.69759442 energy(sigma->0) = -59.65363145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) :-0.6334554E+00 (-0.1174745E+01)
number of electron 75.9999935 magnetization
augmentation part 11.0148679 magnetization
Broyden mixing:
rms(total) = 0.12495E+01 rms(broyden)= 0.12458E+01
rms(prec ) = 0.19102E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8842
2.3454 1.1048 1.1048 0.3112 0.3112 0.1276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.66110787
-Hartree energ DENC = -7059.86638561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.55058710
PAW double counting = 9151.73678042 -9163.90520636
entropy T*S EENTRO = -0.14511514
eigenvalues EBANDS = -1202.02937741
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.26510535 eV
energy without entropy = -60.11999021 energy(sigma->0) = -60.21673363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 841
total energy-change (2. order) : 0.7834252E+00 (-0.4967669E-01)
number of electron 75.9999940 magnetization
augmentation part 11.0949652 magnetization
Broyden mixing:
rms(total) = 0.49951E+00 rms(broyden)= 0.49853E+00
rms(prec ) = 0.76695E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8938
2.3706 1.4041 1.0122 0.6181 0.3572 0.2473 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.66110787
-Hartree energ DENC = -7060.78423444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58439424
PAW double counting = 9132.87758703 -9145.04828688
entropy T*S EENTRO = -0.15502151
eigenvalues EBANDS = -1200.34973026
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48168016 eV
energy without entropy = -59.32665865 energy(sigma->0) = -59.43000632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 910
total energy-change (2. order) :-0.1407404E+00 (-0.2388522E-01)
number of electron 75.9999954 magnetization
augmentation part 11.2353857 magnetization
Broyden mixing:
rms(total) = 0.70305E+00 rms(broyden)= 0.69940E+00
rms(prec ) = 0.10946E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8852
2.4491 1.6426 1.0110 0.5711 0.5711 0.3504 0.2431 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.66110787
-Hartree energ DENC = -7061.21801931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.54279702
PAW double counting = 9111.40978197 -9123.55693387
entropy T*S EENTRO = 0.06383555
eigenvalues EBANDS = -1200.25749361
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.62242058 eV
energy without entropy = -59.68625614 energy(sigma->0) = -59.64369910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) : 0.8137347E-01 (-0.1618688E-02)
number of electron 75.9999949 magnetization
augmentation part 11.1933887 magnetization
Broyden mixing:
rms(total) = 0.34906E+00 rms(broyden)= 0.34901E+00
rms(prec ) = 0.54922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9596
2.5132 2.0468 1.0216 0.8817 0.8817 0.4228 0.3837 0.2426 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.66110787
-Hartree energ DENC = -7061.19591765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.55288451
PAW double counting = 9106.60890114 -9118.74432904
entropy T*S EENTRO = -0.04009257
eigenvalues EBANDS = -1200.11610516
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.54104712 eV
energy without entropy = -59.50095455 energy(sigma->0) = -59.52768293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 907
total energy-change (2. order) : 0.4605222E-02 (-0.2286587E-02)
number of electron 75.9999943 magnetization
augmentation part 11.1337571 magnetization
Broyden mixing:
rms(total) = 0.16502E+00 rms(broyden)= 0.16221E+00
rms(prec ) = 0.25042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9612
2.6544 2.2407 1.0398 0.9429 0.9429 0.4754 0.4754 0.3517 0.2445 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.66110787
-Hartree energ DENC = -7060.88703654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.54606793
PAW double counting = 9082.76658108 -9094.89066516
entropy T*S EENTRO = -0.12833684
eigenvalues EBANDS = -1200.33666401
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.53644189 eV
energy without entropy = -59.40810505 energy(sigma->0) = -59.49366295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 860
total energy-change (2. order) :-0.1860497E-01 (-0.1316412E-02)
number of electron 75.9999948 magnetization
augmentation part 11.1750590 magnetization
Broyden mixing:
rms(total) = 0.18554E+00 rms(broyden)= 0.18503E+00
rms(prec ) = 0.28953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9514
2.7705 2.2759 1.1489 0.9829 0.7528 0.7528 0.4700 0.4700 0.3532 0.2442
0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.66110787
-Hartree energ DENC = -7060.82052203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.52502503
PAW double counting = 9076.30289618 -9088.42374264
entropy T*S EENTRO = -0.07604894
eigenvalues EBANDS = -1200.45626611
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.55504687 eV
energy without entropy = -59.47899792 energy(sigma->0) = -59.52969722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.1135189E-02 (-0.8795892E-04)
number of electron 75.9999948 magnetization
augmentation part 11.1799847 magnetization
Broyden mixing:
rms(total) = 0.22453E+00 rms(broyden)= 0.22448E+00
rms(prec ) = 0.35028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0282
2.9520 2.1156 2.1156 0.9587 0.8917 0.8917 0.5838 0.5838 0.2442 0.2442
0.3518 0.4055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.66110787
-Hartree energ DENC = -7060.72089620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.52132134
PAW double counting = 9075.68620188 -9087.80617115
entropy T*S EENTRO = -0.06858098
eigenvalues EBANDS = -1200.56166860
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.55618205 eV
energy without entropy = -59.48760108 energy(sigma->0) = -59.53332173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 881
total energy-change (2. order) : 0.4411982E-02 (-0.1144961E-02)
number of electron 75.9999944 magnetization
augmentation part 11.1363199 magnetization
Broyden mixing:
rms(total) = 0.14308E+00 rms(broyden)= 0.14171E+00
rms(prec ) = 0.22096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0521
3.3382 2.3098 2.3098 0.9532 0.9532 0.8394 0.8394 0.4657 0.4657 0.2441
0.2441 0.3570 0.3570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.66110787
-Hartree energ DENC = -7060.57216823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.52544678
PAW double counting = 9078.88234720 -9091.00427276
entropy T*S EENTRO = -0.12653260
eigenvalues EBANDS = -1200.65020211
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.55177007 eV
energy without entropy = -59.42523747 energy(sigma->0) = -59.50959254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) :-0.4483569E-02 (-0.2203923E-03)
number of electron 75.9999945 magnetization
augmentation part 11.1511594 magnetization
Broyden mixing:
rms(total) = 0.13486E-01 rms(broyden)= 0.13004E-01
rms(prec ) = 0.20689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1422
3.8990 2.5935 2.3640 1.1193 1.0862 1.0020 1.0020 0.7049 0.5027 0.5027
0.2441 0.2441 0.3629 0.3629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.66110787
-Hartree energ DENC = -7060.57911518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51940431
PAW double counting = 9084.16852034 -9096.29472062
entropy T*S EENTRO = -0.10961645
eigenvalues EBANDS = -1200.65433768
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.55625364 eV
energy without entropy = -59.44663719 energy(sigma->0) = -59.51971482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 833
total energy-change (2. order) :-0.1803469E-02 (-0.1691227E-04)
number of electron 75.9999946 magnetization
augmentation part 11.1539861 magnetization
Broyden mixing:
rms(total) = 0.10830E-01 rms(broyden)= 0.10608E-01
rms(prec ) = 0.16201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1631
4.6629 2.6731 2.1826 1.6771 1.0094 1.0094 0.8052 0.8052 0.4951 0.4951
0.2441 0.2441 0.4156 0.3586 0.3688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.66110787
-Hartree energ DENC = -7060.54523533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51561502
PAW double counting = 9086.58255137 -9098.70922583
entropy T*S EENTRO = -0.10620752
eigenvalues EBANDS = -1200.68916648
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.55805711 eV
energy without entropy = -59.45184959 energy(sigma->0) = -59.52265460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.5591110E-03 (-0.1536132E-04)
number of electron 75.9999945 magnetization
augmentation part 11.1498753 magnetization
Broyden mixing:
rms(total) = 0.25283E-01 rms(broyden)= 0.25225E-01
rms(prec ) = 0.39472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2121
5.3361 2.7681 2.1495 1.9561 1.0133 0.9645 0.9645 0.8418 0.8418 0.5003
0.5003 0.2441 0.2441 0.3632 0.3632 0.3420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.66110787
-Hartree energ DENC = -7060.52328026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51464136
PAW double counting = 9086.57334419 -9098.70069469
entropy T*S EENTRO = -0.11140110
eigenvalues EBANDS = -1200.70483737
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.55861622 eV
energy without entropy = -59.44721513 energy(sigma->0) = -59.52148252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.3292599E-03 (-0.5768902E-05)
number of electron 75.9999945 magnetization
augmentation part 11.1494428 magnetization
Broyden mixing:
rms(total) = 0.29021E-01 rms(broyden)= 0.29012E-01
rms(prec ) = 0.45196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2547
6.1191 2.9393 2.3936 1.9052 1.0763 1.0763 1.0374 0.7939 0.7939 0.6456
0.4990 0.4990 0.2441 0.2441 0.3635 0.3635 0.3350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.66110787
-Hartree energ DENC = -7060.53035782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51436853
PAW double counting = 9087.58877358 -9099.71713015
entropy T*S EENTRO = -0.11192013
eigenvalues EBANDS = -1200.69629114
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.55894548 eV
energy without entropy = -59.44702536 energy(sigma->0) = -59.52163877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.7006110E-04 (-0.2744422E-04)
number of electron 75.9999946 magnetization
augmentation part 11.1559937 magnetization
Broyden mixing:
rms(total) = 0.26758E-01 rms(broyden)= 0.26585E-01
rms(prec ) = 0.41499E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2691
6.3392 3.0238 2.4770 1.9507 1.1999 1.1999 0.9758 0.9758 0.8398 0.8398
0.4967 0.4967 0.2441 0.2441 0.4760 0.3721 0.3576 0.3352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.66110787
-Hartree energ DENC = -7060.55342724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51394621
PAW double counting = 9087.82730921 -9099.95552650
entropy T*S EENTRO = -0.10366169
eigenvalues EBANDS = -1200.68126718
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.55901554 eV
energy without entropy = -59.45535385 energy(sigma->0) = -59.52446164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.1468795E-03 (-0.3026418E-05)
number of electron 75.9999946 magnetization
augmentation part 11.1546080 magnetization
Broyden mixing:
rms(total) = 0.14795E-01 rms(broyden)= 0.14794E-01
rms(prec ) = 0.23102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3371
6.8944 3.3645 2.6622 2.1180 1.9163 0.9787 0.9787 0.9688 0.8699 0.8429
0.6322 0.6322 0.4975 0.4975 0.2441 0.2441 0.3597 0.3684 0.3346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.66110787
-Hartree energ DENC = -7060.55831101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51429022
PAW double counting = 9087.25439762 -9099.38221679
entropy T*S EENTRO = -0.10546937
eigenvalues EBANDS = -1200.67546474
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.55916242 eV
energy without entropy = -59.45369305 energy(sigma->0) = -59.52400596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.5872724E-04 (-0.2538918E-05)
number of electron 75.9999946 magnetization
augmentation part 11.1527064 magnetization
Broyden mixing:
rms(total) = 0.15574E-02 rms(broyden)= 0.12555E-02
rms(prec ) = 0.19191E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3197
6.9953 3.5334 2.6805 2.1651 1.9354 0.9790 0.9790 0.9257 0.9257 0.8429
0.6911 0.6911 0.4986 0.4986 0.2441 0.2441 0.5014 0.3594 0.3689 0.3347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.66110787
-Hartree energ DENC = -7060.55836890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51453032
PAW double counting = 9086.88540215 -9099.01299736
entropy T*S EENTRO = -0.10787428
eigenvalues EBANDS = -1200.67352472
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.55922115 eV
energy without entropy = -59.45134687 energy(sigma->0) = -59.52326306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 654
total energy-change (2. order) :-0.8116936E-04 (-0.2515900E-06)
number of electron 75.9999946 magnetization
augmentation part 11.1527107 magnetization
Broyden mixing:
rms(total) = 0.12262E-02 rms(broyden)= 0.12118E-02
rms(prec ) = 0.18630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3533
7.2874 3.9200 2.7157 2.3045 1.8630 1.1156 1.1156 1.0682 0.9748 0.9748
0.8055 0.8055 0.4977 0.4977 0.2441 0.2441 0.5522 0.3345 0.3594 0.3696
0.3696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.66110787
-Hartree energ DENC = -7060.55828824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51440153
PAW double counting = 9086.82989637 -9098.95740306
entropy T*S EENTRO = -0.10787196
eigenvalues EBANDS = -1200.67364861
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.55930232 eV
energy without entropy = -59.45143036 energy(sigma->0) = -59.52334500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 502
total energy-change (2. order) :-0.9007035E-05 (-0.9993389E-07)
number of electron 75.9999946 magnetization
augmentation part 11.1527107 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.66110787
-Hartree energ DENC = -7060.55853316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51430507
PAW double counting = 9086.79397502 -9098.92143944
entropy T*S EENTRO = -0.10754622
eigenvalues EBANDS = -1200.67368424
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.55931133 eV
energy without entropy = -59.45176511 energy(sigma->0) = -59.52346259
--------------------------------------------------------------------------------------------------------
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 -96.4842 2 -96.0180 3 -76.8933 4 -86.5198 5 -86.4581
6 -86.4531 7 -86.0216 8 -85.7455 9 -88.2866 10 -85.6682
11 -85.9181 12 -83.2492
E-fermi : -7.0369 XC(G=0): -2.2554 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -30.7137 2.00000
4 -30.4724 2.00000
5 -30.4154 2.00000
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18 -12.4089 2.00000
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22 -11.3302 2.00000
23 -11.3147 2.00000
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44 1.0882 0.00000
45 1.2203 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -31.1086 2.00000
3 -30.7151 2.00000
4 -30.4736 2.00000
5 -30.4165 2.00000
6 -29.9560 2.00000
7 -29.7717 2.00000
8 -29.6779 2.00000
9 -25.8026 2.00000
10 -20.7089 2.00000
11 -15.1024 2.00000
12 -14.2057 2.00000
13 -13.7487 2.00000
14 -13.2435 2.00000
15 -13.0190 2.00000
16 -12.6550 2.00000
17 -12.5457 2.00000
18 -12.4099 2.00000
19 -12.2399 2.00000
20 -12.0772 2.00000
21 -11.4438 2.00000
22 -11.3316 2.00000
23 -11.3164 2.00000
24 -10.8906 2.00000
25 -10.8607 2.00000
26 -10.7837 2.00000
27 -10.6925 2.00000
28 -10.6465 2.00000
29 -10.5871 2.00000
30 -10.5072 2.00000
31 -10.3069 2.00000
32 -9.7758 2.00000
33 -9.6432 2.00000
34 -9.5901 2.00000
35 -7.7240 2.00001
36 -7.1470 1.79312
37 -7.1422 1.76845
38 -7.1394 1.75340
39 -7.0000 0.69353
40 -1.4612 0.00000
41 -0.9784 0.00000
42 0.1945 0.00000
43 0.7333 0.00000
44 0.9193 0.00000
45 1.3714 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.9911 2.00000
2 -31.1081 2.00000
3 -30.7149 2.00000
4 -30.4738 2.00000
5 -30.4167 2.00000
6 -29.9558 2.00000
7 -29.7720 2.00000
8 -29.6782 2.00000
9 -25.8026 2.00000
10 -20.7088 2.00000
11 -15.1025 2.00000
12 -14.2058 2.00000
13 -13.7488 2.00000
14 -13.2441 2.00000
15 -13.0188 2.00000
16 -12.6550 2.00000
17 -12.5461 2.00000
18 -12.4096 2.00000
19 -12.2405 2.00000
20 -12.0775 2.00000
21 -11.4401 2.00000
22 -11.3308 2.00000
23 -11.3173 2.00000
24 -10.8900 2.00000
25 -10.8620 2.00000
26 -10.7817 2.00000
27 -10.6946 2.00000
28 -10.6538 2.00000
29 -10.5859 2.00000
30 -10.5015 2.00000
31 -10.3070 2.00000
32 -9.7754 2.00000
33 -9.6437 2.00000
34 -9.5900 2.00000
35 -7.7253 2.00001
36 -7.1470 1.79298
37 -7.1421 1.76773
38 -7.1394 1.75346
39 -7.0003 0.69531
40 -1.4338 0.00000
41 -0.8472 0.00000
42 -0.3111 0.00000
43 1.1106 0.00000
44 1.2324 0.00000
45 1.5387 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.9910 2.00000
2 -31.1085 2.00000
3 -30.7154 2.00000
4 -30.4735 2.00000
5 -30.4166 2.00000
6 -29.9561 2.00000
7 -29.7715 2.00000
8 -29.6778 2.00000
9 -25.8026 2.00000
10 -20.7088 2.00000
11 -15.1025 2.00000
12 -14.2057 2.00000
13 -13.7486 2.00000
14 -13.2435 2.00000
15 -13.0192 2.00000
16 -12.6549 2.00000
17 -12.5458 2.00000
18 -12.4100 2.00000
19 -12.2399 2.00000
20 -12.0769 2.00000
21 -11.4441 2.00000
22 -11.3313 2.00000
23 -11.3162 2.00000
24 -10.8902 2.00000
25 -10.8607 2.00000
26 -10.7838 2.00000
27 -10.6925 2.00000
28 -10.6467 2.00000
29 -10.5873 2.00000
30 -10.5073 2.00000
31 -10.3071 2.00000
32 -9.7757 2.00000
33 -9.6426 2.00000
34 -9.5901 2.00000
35 -7.7241 2.00001
36 -7.1468 1.79215
37 -7.1421 1.76779
38 -7.1394 1.75367
39 -7.0005 0.69752
40 -1.4417 0.00000
41 -0.9845 0.00000
42 0.1859 0.00000
43 0.5604 0.00000
44 1.0940 0.00000
45 1.3663 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.9910 2.00000
2 -31.1083 2.00000
3 -30.7153 2.00000
4 -30.4737 2.00000
5 -30.4165 2.00000
6 -29.9556 2.00000
7 -29.7716 2.00000
8 -29.6781 2.00000
9 -25.8026 2.00000
10 -20.7088 2.00000
11 -15.1027 2.00000
12 -14.2057 2.00000
13 -13.7485 2.00000
14 -13.2440 2.00000
15 -13.0188 2.00000
16 -12.6547 2.00000
17 -12.5458 2.00000
18 -12.4095 2.00000
19 -12.2402 2.00000
20 -12.0776 2.00000
21 -11.4400 2.00000
22 -11.3310 2.00000
23 -11.3175 2.00000
24 -10.8904 2.00000
25 -10.8617 2.00000
26 -10.7817 2.00000
27 -10.6950 2.00000
28 -10.6536 2.00000
29 -10.5862 2.00000
30 -10.5018 2.00000
31 -10.3067 2.00000
32 -9.7748 2.00000
33 -9.6435 2.00000
34 -9.5899 2.00000
35 -7.7249 2.00001
36 -7.1471 1.79329
37 -7.1421 1.76809
38 -7.1393 1.75301
39 -6.9998 0.69134
40 -1.4504 0.00000
41 -0.8087 0.00000
42 -0.2559 0.00000
43 0.9908 0.00000
44 1.1621 0.00000
45 1.2413 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.9910 2.00000
2 -31.1080 2.00000
3 -30.7153 2.00000
4 -30.4738 2.00000
5 -30.4167 2.00000
6 -29.9555 2.00000
7 -29.7715 2.00000
8 -29.6783 2.00000
9 -25.8026 2.00000
10 -20.7088 2.00000
11 -15.1026 2.00000
12 -14.2057 2.00000
13 -13.7485 2.00000
14 -13.2438 2.00000
15 -13.0188 2.00000
16 -12.6545 2.00000
17 -12.5461 2.00000
18 -12.4097 2.00000
19 -12.2402 2.00000
20 -12.0775 2.00000
21 -11.4397 2.00000
22 -11.3309 2.00000
23 -11.3172 2.00000
24 -10.8902 2.00000
25 -10.8620 2.00000
26 -10.7816 2.00000
27 -10.6950 2.00000
28 -10.6536 2.00000
29 -10.5863 2.00000
30 -10.5016 2.00000
31 -10.3070 2.00000
32 -9.7750 2.00000
33 -9.6437 2.00000
34 -9.5897 2.00000
35 -7.7252 2.00001
36 -7.1470 1.79290
37 -7.1420 1.76747
38 -7.1392 1.75238
39 -7.0002 0.69477
40 -1.4332 0.00000
41 -0.8105 0.00000
42 -0.2597 0.00000
43 0.7675 0.00000
44 1.1056 0.00000
45 1.5322 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.9909 2.00000
2 -31.1084 2.00000
3 -30.7156 2.00000
4 -30.4737 2.00000
5 -30.4165 2.00000
6 -29.9556 2.00000
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8 -29.6779 2.00000
9 -25.8026 2.00000
10 -20.7089 2.00000
11 -15.1023 2.00000
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13 -13.7486 2.00000
14 -13.2434 2.00000
15 -13.0190 2.00000
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24 -10.8903 2.00000
25 -10.8607 2.00000
26 -10.7837 2.00000
27 -10.6926 2.00000
28 -10.6466 2.00000
29 -10.5873 2.00000
30 -10.5076 2.00000
31 -10.3074 2.00000
32 -9.7753 2.00000
33 -9.6426 2.00000
34 -9.5902 2.00000
35 -7.7241 2.00001
36 -7.1470 1.79287
37 -7.1421 1.76790
38 -7.1393 1.75319
39 -7.0006 0.69794
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42 0.2187 0.00000
43 0.6531 0.00000
44 0.9289 0.00000
45 1.1909 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.9900 2.00000
2 -31.1073 2.00000
3 -30.7145 2.00000
4 -30.4726 2.00000
5 -30.4154 2.00000
6 -29.9546 2.00000
7 -29.7706 2.00000
8 -29.6768 2.00000
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10 -20.7085 2.00000
11 -15.1022 2.00000
12 -14.2055 2.00000
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14 -13.2432 2.00000
15 -13.0176 2.00000
16 -12.6538 2.00000
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20 -12.0767 2.00000
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23 -11.3166 2.00000
24 -10.8890 2.00000
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26 -10.7807 2.00000
27 -10.6943 2.00000
28 -10.6527 2.00000
29 -10.5852 2.00000
30 -10.5006 2.00000
31 -10.3056 2.00000
32 -9.7736 2.00000
33 -9.6419 2.00000
34 -9.5884 2.00000
35 -7.7242 2.00001
36 -7.1458 1.78706
37 -7.1409 1.76166
38 -7.1380 1.74602
39 -6.9988 0.68388
40 -1.4464 0.00000
41 -0.7752 0.00000
42 -0.2099 0.00000
43 0.8502 0.00000
44 1.1948 0.00000
45 1.2783 0.00000
--------------------------------------------------------------------------------------------------------
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
19.940 27.829 0.003 -0.001 -0.004 0.007 -0.002 -0.008
27.829 38.845 0.005 -0.001 -0.006 0.009 -0.003 -0.011
0.003 0.005 4.392 -0.000 0.002 8.196 -0.000 0.004
-0.001 -0.001 -0.000 4.395 -0.000 -0.000 8.201 -0.000
-0.004 -0.006 0.002 -0.000 4.394 0.004 -0.000 8.199
0.007 0.009 8.196 -0.000 0.004 15.304 -0.000 0.007
-0.002 -0.003 -0.000 8.201 -0.000 -0.000 15.314 -0.001
-0.008 -0.011 0.004 -0.000 8.199 0.007 -0.001 15.311
total augmentation occupancy for first ion, spin component: 1
12.738 -6.924 1.340 0.066 -0.707 -0.545 -0.025 0.285
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1.340 -0.919 4.798 -0.007 0.728 -1.516 0.003 -0.328
0.066 -0.038 -0.007 6.552 -0.007 0.003 -2.263 0.005
-0.707 0.504 0.728 -0.007 6.113 -0.330 0.005 -2.065
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-0.025 0.013 0.003 -2.263 0.005 -0.000 0.817 -0.003
0.285 -0.187 -0.328 0.005 -2.065 0.139 -0.003 0.734
------------------------ 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 540.90502 2485.71700 -1579.96549 33.71397 182.66319 -183.58603
Hartree 2327.87368 4286.19391 446.43341 -28.47476 161.77458 -107.25632
E(xc) -407.15228 -407.66896 -407.94846 0.20838 -0.05515 -0.35341
Local -3938.19948 -7885.58740 48.21685 9.87639 -342.18094 277.19207
n-local -301.84995 -308.96941 -300.82642 1.05819 1.64134 -0.07415
augment 148.79352 154.09024 149.98679 -1.76953 -0.26047 1.45658
Kinetic 1598.77832 1647.02993 1612.81652 -13.33077 -3.10870 12.90550
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.7725307 -9.1160556 -11.2081514 1.2818653 0.4738493 0.2842416
in kB -17.2595044 -14.6055376 -17.9574460 2.0537755 0.7591905 0.4554054
external PRESSURE = -16.6074960 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
-----------------------------------------------------------------------------------------------
0.216E+02 -.341E+02 -.131E+02 -.206E+02 0.338E+02 0.134E+02 -.974E+00 0.405E+00 -.194E+00 0.591E-02 -.843E-02 0.846E-03
0.323E+02 0.590E+02 0.812E+01 -.333E+02 -.611E+02 -.872E+01 0.923E+00 0.194E+01 0.695E+00 -.115E-02 0.667E-02 0.612E-03
0.191E+02 0.387E+02 -.166E+03 -.345E+02 -.651E+02 0.184E+03 0.156E+02 0.266E+02 -.180E+02 -.632E-03 0.520E-02 -.258E-02
0.144E+02 -.182E+03 0.355E+03 -.931E+01 0.202E+03 -.402E+03 -.513E+01 -.192E+02 0.471E+02 0.311E-02 -.974E-02 0.531E-02
-.110E+03 -.224E+03 -.296E+03 0.130E+03 0.254E+03 0.332E+03 -.206E+02 -.300E+02 -.354E+02 0.118E-02 -.135E-01 -.315E-02
0.382E+03 -.722E+02 -.104E+03 -.431E+03 0.630E+02 0.115E+03 0.498E+02 0.920E+01 -.113E+02 0.108E-01 -.476E-02 -.505E-03
0.318E+03 -.338E+02 -.155E+03 -.348E+03 0.649E+02 0.175E+03 0.297E+02 -.313E+02 -.200E+02 0.107E-01 0.104E-01 -.130E-02
-.696E+02 0.226E+03 -.314E+03 0.888E+02 -.254E+03 0.353E+03 -.192E+02 0.275E+02 -.391E+02 -.735E-02 0.582E-02 0.181E-02
-.454E+03 -.106E+03 0.935E+02 0.501E+03 0.114E+03 -.114E+03 -.471E+02 -.744E+01 0.204E+02 -.282E-01 -.764E-03 0.108E-01
0.261E+03 0.213E+03 0.255E+03 -.292E+03 -.238E+03 -.285E+03 0.309E+02 0.257E+02 0.306E+02 0.792E-03 0.377E-02 0.136E-03
-.190E+03 0.301E+02 0.330E+03 0.228E+03 -.162E+02 -.359E+03 -.384E+02 -.138E+02 0.295E+02 -.115E-01 0.187E-01 0.312E-02
-.220E+03 0.959E+02 0.281E+01 0.221E+03 -.961E+02 -.287E+01 -.837E+00 0.207E+00 0.816E-01 -.273E-02 0.378E-02 0.180E-04
-----------------------------------------------------------------------------------------------
0.539E+01 0.103E+02 -.437E+01 0.568E-13 -.426E-13 -.213E-13 -.537E+01 -.103E+02 0.435E+01 -.191E-01 0.172E-01 0.151E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.05897 7.67420 5.45271 0.053599 0.038272 0.116654
3.01022 3.64707 5.00934 -0.103968 -0.151455 0.099238
4.07241 6.14873 5.61488 0.150476 0.231949 0.259122
3.21902 8.26264 3.99540 -0.039062 0.034728 0.022889
3.70105 8.61427 6.55199 -0.039369 0.156295 -0.032269
1.54382 7.40002 5.79566 0.138235 0.050863 -0.044296
2.06695 4.77521 5.64573 0.013883 -0.182244 -0.285838
3.57163 2.79182 6.21002 -0.008828 -0.055622 -0.120726
5.26801 6.47680 5.05593 0.139565 0.142346 -0.048550
2.05128 2.82402 4.06226 -0.051075 -0.328273 0.004761
4.17917 4.16650 4.06744 -0.262049 0.080900 0.013689
6.50152 2.94624 5.01136 0.008592 -0.017759 0.015326
-----------------------------------------------------------------------------------
total drift: 0.002886 0.003088 -0.002134
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.5593113255 eV
energy without entropy= -59.4517651058 energy(sigma->0) = -59.52346259
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.637 0.942 0.487 2.066
2 0.611 0.948 0.548 2.107
3 1.089 1.808 0.028 2.925
4 1.477 3.743 0.006 5.226
5 1.477 3.741 0.006 5.224
6 1.477 3.743 0.006 5.227
7 1.476 3.748 0.006 5.229
8 1.476 3.748 0.006 5.229
9 1.497 3.627 0.015 5.139
10 1.474 3.753 0.006 5.234
11 1.478 3.741 0.006 5.225
12 1.495 3.552 0.000 5.047
--------------------------------------------------
tot 15.66 37.09 1.12 53.88
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): 197.240
User time (sec): 196.332
System time (sec): 0.908
Elapsed time (sec): 197.432
Maximum memory used (kb): 915176.
Average memory used (kb): N/A
Minor page faults: 202421
Major page faults: 0
Voluntary context switches: 2761